(chapter:publications)= # Publications Related to ORCA **The generic references for ORCA are:** ```{bibliography} ../bibliography.bib :list: bullet :filter: False neese2012orca neese2018software neese2020orca ``` Please do not only cite the above generic reference, but also cite in addition the original papers that report the development and  implementation of the methods you have used in your studies! The following publications describe functionality implemented in . We would highly appreciate if you cite them when you use the program. ## Method development ### 2017 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False autoaux dutta2017automatic dutta2017simple grimme2017nmr guo_nevpt2_f12_2017 huntington2017UHFSTEOM kalinowski2017arbitrary krupicka2017ORCA_AGE maganas2017restricted mai2017surface PathakLang2017DCDCAS pavovsevic2017sparsemaps saitow2016odlpno-ccsd Sparta2017 veis2016coupled ``` ### 2018 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False 2018pnorocis Bistoni2018 Brabec2018dlpno CIM2018 de_souza_fluor_2018 Dutta2018cccos Dutta2018eomion Dutta2018eomvert Guo_DLPNO(T1)_2018 Melo2018 neese2018software Pinski2018GradientCommunication saitow2018dlpnohfc sen2018iproci Stoychev2018RIMP2NMR stoychevNMRBench ``` ### 2019 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False HFLD HFLDos de_souza_RRaman_2019 Dutta2019dlpnoeom Garcia2019anfreqcpcm Haldar2019multilayer kollmarSXPT2019 Kumar2019dlpno Lang2019 Lang2019mukherjeetrip 2019xasmrcimreom Pinski2019 Saitow2019ip Helmich-Paris2019a ``` ### 2020 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False Altun2020extrapol Auer2020nitroxide Datta2020dlpnomossbauer Dittmer2020NMR garcia_neese_gcs Guo2020dlpnotriples caspt2k Kumar2020explicc lang_ailft_2020 vanvleck LangPCS Liakos2020bench neese2020orca Rolfes2020 Tran2020RIMP2GIAO ``` ### 2021 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False chilkuri_ice1 chilkuri_ice2 CIM2014 StoychevDLPNO-MP2Response garcia_neese_cc_cpcm Helmich-Paris2021a Helmich-Paris2021b ``` ## Relevant applications, benchmarks and reviews ### 2017 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False led2017 bistoni2017subvalencedlpno caldararu2017binding chakraborty_electronic_2017 chilkuri_revisiting_2017 jung_ailft_2017 kubas2017combined minenkov2017pno neese2017highspec neese2017qcepr pedersen2017osf6 singh_covalency_2017 suturina2017magneto ``` ### 2018 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False Altun2018 Bistoni2018 Bunting2018 Chantzis2018 Collins2018 David2018 Gatzenmeier2018 Gottschalk2018 Kubas2018restricted Lu2018 Mondal2018 Moseley2018 Romelt2018 Scheibe2018 Shirazi2018 Singh2018challenges VanStappen2018 Yamamoto2018 ``` ### 2019 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False altun2018therole Berraud-Pache2019 Chang2019 Chang2019a Dittmer2019 Keilwerth2019 Krewald2019 Lu2019 2019xasmrcimreom Neese2019a Saitow2019ip Salla2019 Shirazi2019 Sirohiwal2019 Stavretis2019 Thomsen2019 Helmich-Paris2019b ``` ### 2020 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False Chakarawet2020 chilkuri_aom_2020 Dittmer2020NMR Floser2020 Gottschalk2020 Hillenbrand2020 Jung2020 Maganas2020 Meyer2020 Rolfes2020 Shirazi2020 Sirohiwal2020 Sirohiwal2020b Spiller2020 Yepes2020 ``` ### 2021 ```{bibliography} ../bibliography.bib :list: enumerated :filter: False Beck2021 Berraud-Pache2021 Daniel2021tmc Schulz2021azurin Schulz2021smmo Sirohiwal2021photosyn Sirohiwal2021ps2 Tarrago2021 ``` ## Classification by topic ### *Ab initio* Ligand Field Analyis 1. Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. )in Molecular Electronic Structures of Transition Metal Complexes II (eds. Mingos, D. M. P., Day, P. Dahl, J. P.) 149--220 (Springer Berlin Heidelberg, **2011**). ### Absorption, Resonance Raman and Fluorescence Spectra 1. Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsak, R.; Pantazis, D. A. (**2020**) Accurate Computation of the Absorption Spectrum of Chlorophyll alpha with Pair Natural Orbital Coupled Cluster Methods, *J. Phys. Chem. B*, [124]{.underline}, 8761-8771. 2. Petrenko, T.; Neese F. (**2012**) Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model, *J. Chem. Phys.*, [137]{.underline}, 234107. 3. Petrenko, T.; Neese, F. (**2007**) A general efficient quantum chemical method for predicting absorption bandshapes, resonance Raman spectra and excitation profiles for larger molecules. *J. Chem. Phys.*, [127]{.underline}, 164319. 4. Petrenko, T.; Krylova, O.; Neese, F. Sokolowski, M. (**2009**) Optical Absorption and Emission Properties of Rubrene: Insight by a Combined Experimental and Theoretical Study. *New J. Phys.*, [11]{.underline}, 015001. ### Analytic Hessian Implementation 1. Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. (**2015**) Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations, *Mol. Phys.*, [113]{.underline}, 1961. 2. Garcia-Ratés, M.; Neese, F. (**2019**) Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model, *J. Comp. Chem.*, [40]{.underline}, 1816-1828. ### ANO basis sets 1. Neese, F.; Valeev, E. F. (**2011**) Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?, *J. Chem. Theory Comput.*, [7]{.underline}, 33--43. ### Applications 1. Mondal, B.; Neese, F.; Ye, S. F. (**2016**) Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps, *Inorg. Chem.*, [55]{.underline}, 5438-5444. 2. Mondal, B.; Neese, F.; Ye, S. F. (**2015**) Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study, *Inorg. Chem.*, [54]{.underline}, 7192-7198. 3. Krewald, V.; Retegan, M.; Cox, N.; Messinger, J.; Lubitz, W.; DeBeer, S.; Neese, F.; Pantazis, D. A. (**2015**) Metal oxidation states in biological water splitting, *Chem. Sci.*, [6]{.underline}, 1676-1695. 4. Kochem, A.; Weyhermuller, T.; Neese, F.; van Gastel, M. (**2015**) EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere, *Organometallics*, [34]{.underline}, 995-1000. 5. Kochem, A.; Bill, E.; Neese, F.; van Gastel, M. (**2015**) Mossbauer and computational investigation of a functional NiFe hydrogenase model complex, *Chem. Comm.*, [51]{.underline}, 2099-2102. ### Approximate FCI 1. Chilkuri, V. G.; Neese, F. (**2021**) Comparison of many-particle representations for selected-CI I: A tree based approach, *J.Comp. Chem.*, **2021**, [42]{.underline}, 982-1005. 2. Chilkuri, V. G.; Neese, F. (**2021**) Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations, *J. Chem. Theo. Comp.*, [17]{.underline}, 2868-2885. ### CASSCF/NEVPT2/MRCI & Magnetism 1. Chilkuri, V.G., DeBeer, S., and Neese, F. (**2017**). Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model., *Inorg. Chem.*, [56]{.underline}, 10418. 2. Singh, S.K., Eng, J., Atanasov, M., and Neese, F. (**2017**). Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective., *Coordination Chemistry Reviews*, [344]{.underline}, 225. 3. Jung, J., Atanasov, M., and Neese, F. (**2017**). Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes., *Inorg. Chem.*, [56]{.underline}, 8802. 4. Werncke, C. G.; Suturina, E.; Bunting, P. C.; Vendier, L.; Long, J. R.; Atanasov, M.; Neese, F.; Sabo-Etienne, S.; Bontemps, S. (**2016**) Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I), *Chem. Eur. J.*, [22]{.underline}, 1668-1674. 5. Rechkemmer, Y.; Breitgoff, F. D.; van der Meer, M.; Atanasov, M.; Hakl, M.; Orlita, M.; Neugebauer, P.; Neese, F.; Sarkar, B.; van Slageren, J. (**2016**) A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier, *Nat. Commun.*, [7]{.underline}, 10467. 6. Aravena, D.; Atanasov, M.; Neese, F. (**2016**) Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory, *Inorg. Chem.*, [55]{.underline}, 4457-4469. 7. Suturina, E. A.; Maganas, D.; Bill, E.; Atanasov, M.; Neese, F. (**2015**) Magneto-Structural Correlations in a Series of Pseudotetrahedral Co-II(XR)(4) (2-) Single Molecule Magnets: An ab Initio Ligand Field Study, *Inorg. Chem.*, [54]{.underline}, 9948-9961. 8. Schweinfurth, D.; Sommer, M. G.; Atanasov, M.; Demeshko, S.; Hohloch, S.; Meyer, F.; Neese, F.; Sarkar, B. (**2015**) The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)-Azido Complex, *J. Am. Chem. Soc.*, [137]{.underline}, 1993-2005. ### Corresponding Orbital Transformation 1. Neese, F. (**2004**) Definition of Corresponding Orbitals and the Diradical Character in Broken Symmetry DFT Calculations on Spin Coupled Systems. *J. Phys. Chem. Solids*, [65]{.underline}, 781--785. ### COSMO Implementation 1. Sinnecker, S.; Rajendran, A.; Klamt, A.; Diedenhofen, M.; Neese, F. (**2006**) Calculation of Solvent Shifts on Electronic G-Tensors with the Conductor-Like Screening Model (COSMO) and its Self-Consistent Generalization to Real Solvents (COSMO-RS), *J. Phys. Chem. A*, [110]{.underline}, 2235--2245. ### COSX 1. Dutta, A. K.; Neese, F.; Izsak, R. (**2016**) Speeding up equation of motion coupled cluster theory with the chain of spheres approximation, *J. Chem. Phys.*, [144]{.underline}, 034102. 2. Christian, G. J.; Neese, F.; Ye, S. F. (**2016**) Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases, *Inorg. Chem.*, [55]{.underline}, 3853-3864. ### Coupled-Cluster and Coupled Pair Implementation (MDCI module) 1. Pavošević, F.; Neese, F.; Valeev, E. F. (**2014**) Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple, *J. Chem. Phys.*, [141]{.underline}, 054106 2. Kollmar, C.; Neese, F. (**2010**) The coupled electron pair approximation: variational formulation and spin adaptation, *Mol. Phys.*, [108]{.underline}, 2449--2458. 3. Neese, F.; Wennmohs, F.; Hansen, A.; Grimme, S. (**2009**) Accurate Theoretical Chemistry with Coupled Electron Pair Models *Acc. Chem. Res.*, [42]{.underline}(5), 641--648. 4. Wennmohs, F.; Neese, F. (**2008**) A Comparative Study of Single Reference Correlation Methods of the Coupled-Pair Type, *Chem. Phys.* (70$^{th}$ birthday issue for Prof. Peyerimhoff), [343]{.underline}, 217--230. ### EPR/NMR 1. Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F. (**2021**) Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin, *Inorg. Chem.*, [60]{.underline}, 7399-7412. 2. 3. Stoychev, G. L., Auer, A. A., Gauss, J. and Neese, F. (**2021**) DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings, *J. Chem. Phys.*, [154]{.underline}, 164110. 4. 5. Tran, V. A.; Neese, F. (**2020**) Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals, *J. Chem. Phys.*, [153]{.underline}, 13. 6. Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F. (**2020**) Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2, *J. Chem. Theo. Comp.*, [16]{.underline}, 6950-6967. 7. Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F. (**2020**) A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versusab initiomolecular dynamics, *Mol. Phys.*, [16]{.underline}. 8. Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F. (**2020**) Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory, *J. Phys. Chem. Lett.*, [11]{.underline}, 8735-8744. 9. Sirohiwal, A.; Neese, F.; Pantazis, D. A. (**2019**) Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer, *J. Am. Chem. Soc.*, [141]{.underline}, 3217-3231. ### ESD Module #### Fluorescence 1. de Souza, B.; Neese F.; Izsak (**2018**) On the theoretical prediction of fluorescence rates from first principles using the path integral approach, *J. Chem. Phys.*, [148]{.underline}, 034104. #### Phosphorescence 1. de Souza, B.; Farias, G.; Neese F.; Izsak (**2019**) Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics, *J. Chem. Theo. Comp.*, [15]{.underline}, 1896. #### Resonance Raman 1. De Souza, B.; Farias, G.; Neese, F.; Izsak, R. (**2019**) Efficient simulation of overtones and combination bands in Resonant Raman spectra, *J. Chem. Phys.*, accepted - waiting for publication. ### DFT/Hartree--Fock Theory of EPR Parameters 1. Sandhoefer, B.; Neese, F. (**2012**) One-electron contributions to the g-tensor for second-order Douglas--Kroll--Hess theory, *J. Chem. Phys.*, [137]{.underline}, 094102. 2. Ganyushin, D.; Gilka, N.; Taylor, P. R.; Marian, C. M.; Neese, F. (**2010**) The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters, *J. Chem. Phys.*, [132]{.underline}, 144111. 3. Duboc, C.; Ganyushin, D.; Sivalingam, K.; Collomb, M. N.; Neese, F. (**2010**) Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches, *J. Phys. Chem. A*, [114]{.underline}, 10750--10758. 4. Neese, F. (**2009**) First principles approach to Spin-Hamiltonian Parameters, invited chapter in Misra, S.K. Multifrequency EPR: Theory and Applications, Wiley-VCH, pp. 297--326. 5. Pantazis, D. A.; Orio, M.; Petrenko, T.; Messinger, J.; Lubitz, W.; Neese, F. (**2009**) A new quantum chemical approach to the magnetic properties of oligonuclear transition metal clusters: Application to a model for the tetranuclear manganese cluster of Photosystem II *Chem. Eur. J.*, [15]{.underline}(20), 5108--5123. 6. Riplinger, C.; Kao, J.P.Y.; Rosen, G.M.; Kathirvelu, V.; Eaton, G.R.; Eaton, S.S.; Kutateladze, A.; Neese F. (**2009**) Interaction of Radical Pairs Through-Bond and Through-Space: Scope and Limitations of the Point-Dipole Approximation in Electron Paramagnetic Resonance Spectroscopy, *J. Am. Chem. Soc.*, [131]{.underline}, 10092--10106. 7. Cirera, J.; Ruiz, E.; Alvarez, S.; Neese, F.; Kortus, J. (**2009**) How to Build Molecules with Large Magnetic Anisotropy. *Chem. Eur. J.*, [15]{.underline}(16), 4078--4087. 8. Neese, F. (**2008**) Spin Hamiltonian Parameters from First Principle Calculations: Theory and Application. In Hanson, G.; Berliner, L. (Eds), *Biological* *Magnetic Resonance*, pp. 175--232. 9. Koßmann, S.; Kirchner, B.; Neese, F. (**2007**) Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals, *Molec. Phys.* (Arthur Schweiger memorial issue), [105]{.underline}, 2049--2071. 10. Neese, F. (**2007**) Calculation of the Zero-Field Splitting Tensor Using Hybrid Density Functional and Hartree-Fock Theory. *J. Chem. Phys.*, [127]{.underline}, 164112. 11. Neese, F. (**2006**) Importance of Direct Spin-Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study, *J. Am. Chem. Soc.*, [128]{.underline}, 10213--10222. 12. Sinnecker, S.; Neese, F. (**2006**) Spin-Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals -- A Density Functional and *ab initio* Study. *J. Phys. Chem. A*, [110]{.underline}, 12267--12275. 13. Sinnecker, S.; Rajendran, A.; Klamt, A.; Diedenhofen, M.; Neese, F. (**2006**) Calculation of Solvent Shifts on Electronic G-Tensors with the Conductor-Like Screening Model (COSMO) and its Self-Consistent Generalization to Real Solvents (COSMO-RS), *J. Phys. Chem. A*, [110]{.underline}, 2235--2245. 14. Neese, F.; Wolf, A.; Reiher, M.; Fleig, T.; Hess, B.A. (**2005**) Higher Order Douglas-Kroll Calculation of Electric Field Gradients, *J. Chem. Phys.*, [122]{.underline}, 204107. 15. Neese, F. (**2005**) Efficient and Accurate Approximations to the Molecular Spin-Orbit Coupling Operator and their use in Molecular g-Tensor Calculations, *J. Chem. Phys.*, [122]{.underline}, 034107. 16. Ray, K.; Begum,$^{\, }$A; Weyhermüller, T.;$^{\, }$Piligkos, S.; van $^{\, }$Slageren, J.; Neese, F.; Wieghardt, K. (**2005**) The Electronic Structure of the Isoelectronic, Square Planar Complexes \[Fe$^{\mathrm{II}}$(L)$_{2}$\]$^{2-}$ and \[Co$^{\mathrm{III}}$(L$^{Bu})_{2}$\]$^{-}$ (L$^{2-}$ and (L$^{Bu})^{2-} =$ benzene-1,2-dithiolates): an Experimental and Density Functional Theoretical Study, *J. Am. Chem. Soc.*, [127]{.underline}, 4403--4415. 17. Neese, F. (**2003**) Metal and Ligand Hyperfine Couplings in Transition Metal Complexes. The Effect of Spin-Orbit Coupling as Studied by Coupled Perturbed Kohn-Sham Theory and Hybrid Density Functionals, *J. Chem. Phys.*, [117]{.underline}, 3939--3948. 18. Neese, F. (**2001**) Prediction of Electron Paramagnetic Resonance g-values by Coupled Perturbed Hartree-Fock and Kohn-Sham Theory. *J. Chem. Phys.*, [115]{.underline}, 11080--11096. 19. Neese, F. (**2001**) Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. *J. Phys. Chem. A*, [105]{.underline}, 4290--4299. ### Dispersion Corrections to DFT (not originally implemented in  but the  implementation is based on the code described in these papers) 1. Grimme, S. (**2004**) *J. Comput. Chem.*, [25]{.underline}, 1463--1476. 2. Grimme, S. (**2006**) *J. Comput. Chem.*, [27]{.underline}, 1787--1799. 3. Grimme, S.; Antony, J. Ehrlich, S. Krieg, H. (**2010**) *J. Chem. Phys.*, [132]{.underline}, 154104. 4. Grimme, S.; Ehrlich, S.; Goerigk, L. (**2011**) *J. Comput. Chem.*, [32]{.underline}, 1456-1465. ### DLPNO 1. Stoychev, G. L., Auer, A. A., Gauss, J. and Neese, F. (**2021**) DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings, *J. Chem. Phys.*, [154]{.underline}, 164110. 2. Ni, Z. G.; Guo, Y.; Neese, F.; Li, W.; Li, S. H. (**2021**) Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems, *J. Chem. Theo. Comp.*, [17]{.underline}, 756-766. 3. Liakos, D. G.; Guo, Y.; Neese, F. (**2020**) Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems, *J. Phys. Chem. A*, [124]{.underline}, 90-100. 4. Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F. (**2020**) Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory DLPNO-CCSD(T-0/T), *J. Chem. Phys.*, [152]{.underline}. 5. Altun, A.; Neese, F.; Bistoni, G. (**2020**) Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations, *J. Chem. Theo. Comp.*, [16]{.underline}, 6142-6149. 6. Pinski, P.; Neese, F. (**2019**) Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2), *J. Chem. Phys.*, [150]{.underline}, 164102. 7. Pinski, P.; Neese, F. (**2018**) Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2), *J. Chem. Phys.*, [148]{.underline}, 031101. 8. Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F. (**2017**) Multilevel Approaches within the Local Pair Natural Orbital Framework, *J. Chem. Theory Comput.*, [13]{.underline}, 3198-3207. 9. Pavosevic, F; Peng, C.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E.F. (**2017**) SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals, *J. Chem. Phys.*, [146]{.underline}, 174108. 10. Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F. (**2016**) Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework, *J. Chem. Theory Comput.*, [12]{.underline}, 4778-4792. 11. Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F. (**2016**) Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory, *J. Chem. Phys.*, [144]{.underline}, 024109. 12. Pavosevic, F.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. (**2016**) SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals, *J. Chem. Phys.*, [144]{.underline}, 144109. 13. Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F. (**2016**) Surface Adsorption Energetics Studied with \"Gold Standard\" Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110), *J. Phys. Chem. Lett.*, [7]{.underline}, 4207-4212. 14. Isegawa, M.; Neese, F.; Pantazis, D. A. (**2016**) Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches, *J. Chem. Theory Comput.*, [12]{.underline}, 2272-2284. 15. Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. (**2016**) SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory, *J. Chem. Phys.*, [144]{.underline}, 094111. 16. Dutta, A. K.; Neese, F.; Izsak, R. (**2016**) Towards a pair natural orbital coupled cluster method for excited states, *J. Chem. Phys.*, [145]{.underline}, 034102. 17. Datta, D.; Kossmann, S.; Neese, F. (**2016**) Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory, *J. Chem. Phys.*, [145]{.underline}, 114101. 18. Pinski, P.; Riplinger, C.; Valeev, E. F.; Neese, F. (**2016**) Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals, *J. Chem. Phys.*, [143]{.underline}, 034108. 19. Mondal, B.; Neese, F.; Ye, S. F. (**2015**) Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study, *Inorg. Chem.*, [54]{.underline}, 7192-7198. 20. Liakos, D. G.; Sparta, M.; Kesharwani, M. K.; Martin, J. M. L.; Neese, F. (**2015**) Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory, *J. Chem. Theory Comput.*, [11]{.underline}, 1525-1539. 21. Liakos, D. G.; Neese, F. (**2015**) Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains, *J. Chem. Theory Comput.*, [11]{.underline}, 2137-2143. 22. Liakos, D. G.; Neese, F. (**2015**) Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory, *J. Chem. Theory Comput.*, [11]{.underline}, 4054-4063. 23. Demel, O.; Pittner, J.; Neese, F. (**2015**) A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method, *J. Chem. Theory Comput.*, [11]{.underline}, 3104-3114. ### Double hybrid density functionals 1. Grimme, S.; Neese, F. (**2007**) Double Hybrid Density Functional Theory for Excited States of Molecules, *J. Chem. Phys.*, [127]{.underline}, 154116. 2. Neese, F.; Schwabe, T.; Grimme, S. (**2007**) Analytic Derivatives for Perturbatively Corrected 'Double Hybrid' Density Functionals, *J. Chem. Phys.*, [126]{.underline}, 124115. 3. Koßmann, S.; Kirchner, B.; Neese, F. (**2007**) Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals, *Mol. Phys.* (Arthur Schweiger memorial issue), [105]{.underline}, 2049--2071. ### Excited States Methods and Resonance Raman Spectra 1. Schapiro, I.; Sivalingam K.; Neese, F. (**2015**) Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies, *J. Chem. Theory Comput.*, [9]{.underline}, 3567. 2. Roemelt, M.; Neese, F. (**2013**) Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function, *J. Phys. Chem. A*, [117]{.underline}, 3069. 3. Petrenko, T.; Kossmann, S.; Neese, F. (**2011**) Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization, *J. Chem. Phys.*, [134]{.underline}, 054116. 4. Petrenko, T.; Krylova, O.; Neese, F.; Sokolowski, M. (**2009**) Optical Absorption and Emission Properties of Rubrene: Insight by a Combined Experimental and Theoretical Study. *New J. Phys.*, [11]{.underline}, 015001. 5. Grimme, S.; Neese, F. (**2007**) Double Hybrid Density Functional Theory for Excited States of Molecules, *J. Chem. Phys.*, [127]{.underline}, 154116. 6. Petrenko, T.; Ray, K.; Wieghardt, K.; Neese, F. (**2006**) Vibrational Markers for the Open-Shell Character of Metal bis-Dithiolenes: An Infrared, resonance Raman and Quantum Chemical Study. *J. Am. Chem. Soc.*, [128]{.underline}, 4422--4436. 7. Neese, F.; Olbrich, G. (**2002**) Efficient use of the Resolution of the Identity Approximation in Time-Dependent Density Functional Calculations with Hybrid Functionals, *Chem. Phys. Lett.*, [362]{.underline}, 170--178. ### F12 1. Pavosevic, F.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. (**2016**) SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals, *J. Chem. Phys.*, [144]{.underline}, 144109. 2. Guo, Y.; Sivalingam, K.; Valeev, E.F.and Neese, F. (**2017**), Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12), *J. Chem. Phys.*, [147]{.underline}, 064110. 3. Liakos D. G.; Izsák R.; F.; Valeev, E. F.; Neese, F. (**2013**) What is the most efficient way to reach the canonical MP2 basis set limit?, *Mol. Phys.*, [111]{.underline}, 2653 ### FOD analysis and FOD plots 1. Grimme, S.; Hansen, A. (**2015**) A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects, *Angew. Chem. Int. Ed.*, [54]{.underline}, 12308. ### Gaussian Charge Scheme (C-PCM) Implementation 1. Garcia-Ratés, M.; Neese, F. (**2020**) Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme, *J. Comput. Chem.*, [41]{.underline}, 922-939. ### gCP correction to HF and DFT ( ORCA implementation is based upon the code used in this paper) 1. Kruse, H; Grimme, S. (**2012**) *J. Chem. Phys.*, [126]{.underline}, 154101. ### HF-3c method 1. Sure, R; Grimme, S. (**2013**) *J. Comput. Chem.*, [34]{.underline}, 1672-1685. ### Internally Contracted Multireference CI 1. Sivalingam, K.; Krupicka, M.; Auer, A. A.; Neese, F. (**2016**) Comparison of fully internally and strongly contracted multireference configuration interaction procedures. *J. Chem. Phys.*, [145]{.underline}, 54104. ### Magnetic Circular Dichroism Spectra 1. Westphal, A.; Broda, H.; Kurz, P.; Neese, F.; Tuczek, F. (**2012**) Magnetic Circular Dichroism Spectrum of the Molybdenum(V) Complex (Mo(O)Cl$_3$dppe): C-Term Signs and Intensities for Multideterminant Excited Doublet States, *Inorg. Chem.*, [51]{.underline}, 5748--5763. 2. van Slageren, J.; Piligkos, S.; Neese, F. (**2010**) Magnetic circular dichroism spectroscopy on the Cr(8) antiferromagnetic ring, *Dalton Trans.*, [39]{.underline}, 4999--5004. 3. Sundararajan, M.; Ganyushin, D.; Ye, S.; Neese, F. (**2009**) Multireference *ab initio* studies of Zero-Field Splitting and Magnetic Circular Dichroism Spectra of Tetrahedral Co(II) Complexes, *Dalton Trans*., [30]{.underline}, 6021--6036. 4. Piligkos, S.; Slep, L.; Weyhermüller, T.; Chaudhuri, P.; Bill, E.; Neese, F. (**2009**) Magnetic Circular Dichroism Spectroscopy of weakly exchange coupled dimers. A model study. *Coord. Chem. Rev.,* [253]{.underline}, 2352--2362. 5. Ganyushin, D.; Neese, F. (**2008**) First principles calculation of magnetic circular dichroism spectra, *J. Chem. Phys.*, [128]{.underline}, 114117. 6. Neese, F.; Solomon, E.I. (**1999**) MCD $C$-term Signs, Saturation Behavior and Determination of Band Polarizations in Randomly Oriented Systems with Spin $S \geqslant 1/2$. Applications to $S=1/2$ and $S=5/2$. *Inorg. Chem.*, [38]{.underline}, 1847--1865. ### MCD 1. Ye, S. F.; Kupper, C.; Meyer, S.; Andris, E.; Navratil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithova, J.; Meyer, F.; Neese, F. (**2016**) Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex, *J. Am. Chem. Soc.*, [138]{.underline}, 14312-14325. 2. Ye, S. F.; Xue, G. Q.; Krivokapic, I.; Petrenko, T.; Bill, E.; Que, L.; Neese, F. (**2015**) Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes, *Chem. Sci.*, [6]{.underline}, 2909-2921. ### MDCI 1. Veis, L.; Antalik, A.; Brabec, J.; Neese, F.; Legeza, O.; Pittner, J. (**2016**) Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions, *J. Phys. Chem. Lett.*, [7]{.underline}, 4072-4078. 2. Dutta, A. K.; Neese, F.; Izsak, R. (**2016**) Speeding up equation of motion coupled cluster theory with the chain of spheres approximation, *J. Chem. Phys.*, [144]{.underline}, 034102. ### Mössbauer Spectroscopy 1. Datta, D.; Saitow, M.; Sandhofer, B.; Neese, F. (**2020**) Fe-57 Mossbauer parameters from domain based local pair-natural orbital coupled-cluster theory, *J. Chem. Phys.*, [153]{.underline}. 2. Römelt, M.; Ye, S.; Neese, F. (**2009**) Calibration of Mössbauer Isomer Shift Calculations for Modern Density Functional Theory: meta-GGA and Double Hybrid Functionals *Inorg. Chem.*, [48]{.underline}, 784--785. 3. Sinnecker, S.; Slep, L.; Bill, E.; Neese, F. (**2005**) Performance of Nonrelativistic and Quasirelativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in $^{57}$Fe Mössbauer Spectra, *Inorg. Chem.*, [44]{.underline}, 2245--2254. 4. Neese, F. (**2002**) Prediction and Interpretation of Isomer Shifts in $^{57}$Fe Mössbauer Spectra by Density Functional Theory. *Inorg. Chim. Acta* (special Karl Wieghardt honorary issue), [337C]{.underline}, 181--192. ### Multireference CI Module and its application to EPR properties and optical spectra 1. Lang, L.; Sivalingam, K.; Neese, F. (**2020**) The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory, *J. Chem. Phys.*, [152]{.underline}. 2. Demel, O.; Pittner, J.; Neese, F. (**2015**) A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method, *J. Chem. Theory Comput.*, [11]{.underline}, 3104. 3. Nooijen, M.; Demel, O.; Datta, D.; Kong, L.; Shamasundar K. R.; Lotrich, V.; Huntington, L. M.; Neese, F. (**2014**), *J. Chem. Phys.*, [140]{.underline}, 081102. 4. Ganyushin, D.; Neese, F. (**2013**) A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors, *J. Chem. Phys.*, [138]{.underline}, 104113. 5. Atanasov, M.; Zadrozny, J. M.; Long, J. R.; Neese, F. (**2013**) A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(II) complexes with single-molecule magnet behavior, *Chem. Sci.*, [4]{.underline}, 139--156. 6. Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F. (**2011**) Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes, *Inorg. Chem,* [50]{.underline}, 7460--7477. 7. Neese, F.; Pantazis, D. A. (**2011**) What is not required to make a single molecule magnet, *Faraday Discussions*, [148]{.underline}, 229--238. 8. Duboc, C.; Ganyushin, D.; Sivalingam, K.; Collomb, M. N.; Neese, F. (**2010**) Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches, *J. Phys. Chem. A*, [114]{.underline}, 10750--10758. 9. Sundararajan, M.; Ganyushin, D.; Ye, S.; Neese, F. (**2009**) Multireference *ab initio* studies of Zero-Field Splitting and Magnetic Circular Dichroism Spectra of Tetrahedral Co(II) Complexes, *Dalton Trans*., [30]{.underline}, 6021--6036. 10. Ganyushin, D.; Neese, F. (**2008**) First principles calculation of magnetic circular dichroism spectra, *J. Chem. Phys.*, [128]{.underline}, 114117. 11. Petrenko, T.; Neese, F. (**2007**) A general efficient quantum chemical method for predicting absorption bandshapes, resonance Raman spectra and excitation profiles for larger molecules. *J. Chem. Phys.*, [127]{.underline}, 164319. 12. Neese, F. (**2007**) Analytic Derivative Calculation of Electronic g-Tensors based on Multireference Configuration Interaction Wavefunctions. *Mol. Phys.* (honorary issue for Prof. Peter Pulay), [105]{.underline}, 2507--2514. 13. Neese, F.; Petrenko, T.; Ganyushin, D.; Olbrich, G. (**2007**) Advanced Aspects of *ab initio* Theoretical Spectroscopy of Open-Shell Transition Metal Ions$.$ *Coord. Chem. Rev.*, [205]{.underline}, 288--327. 14. Neese, F. (**2006**) Importance of Direct Spin-Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study, *J. Am. Chem. Soc.*, [128]{.underline}, 10213--10222. 15. Chalupský, J.; Neese, F.; Solomon, E.I.; Ryde, U.; Rulíšek, L. (**2006**) Identification of intermediates in the reaction cycle of multicopper oxidases by quantum chemical calculations of spectroscopic parameters, *Inorg. Chem.*, [45]{.underline}, 11051--11059. 16. Neese, F. (**2006**) Theoretical spectroscopy of model-nonheme \[Fe$^{\mathrm{IV}}$O(NH$_{3})_{5}$\]$^{2+}$ complexes with triplet and quintet ground states using multireference *ab initio* and density functional theory methods. *J. Inorg. Biochem.* (special issue on high-valent Fe(IV)), 716--726. 17. Ganyushin, D.; Neese, F. (**2006**) First Principle Calculation of Zero-Field Splittings, *J. Chem. Phys.*, [125]{.underline}, 024103. 18. Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2005**) Electronic Structure of Square-Planar Bis(benzene-1,2-dithiolate)metal Complexes \[M(L)$_{2}$\]$^{z}$ ($z=2-,1-,0$; M $=$ Ni, Pd, Pt, Cu, Au): An experimental, Density Functional and Correlated *ab initio* Study. *Inorg. Chem.*, [44]{.underline}, 5345--5360. 19. Schöneboom, J.; Neese, F.; Thiel, W. (**2005**) Towards Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of its EPR and Mössbauer Parameters, *J. Am. Chem. Soc.*, [127]{.underline}, 5840--5853. 20. Wanko, M.; Hoffmann, M.; Strodel, P.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. (**2005**) Calculating Absorption Shifts for Retinal Proteins: Computational Challenges *J. Phys. Chem. B*, [109]{.underline}, 3606--3615. 21. Neese, F. (**2004**) Sum Over States Based Multireference *ab initio* Calculation of EPR Spin Hamiltonian Parameters for Transition Metal Complexes. A Case Study *Mag. Res. Chem.*, [42]{.underline}, S187--S198. 22. Neese, F. (**2003**) Correlated *ab Initio* Calculation of Electronic g-Tensors Using a Sum Over States Formulation. *Chem. Phys. Lett.*, [380]{.underline}/5--6, 721--728. 23. Neese, F. (**2003**) A Spectroscopy Oriented Configuration Interaction Procedure, *J. Chem. Phys.*, [119]{.underline}, 9428--9443. 24. Neese, F. (**2001**) Configuration Interaction Calculation of Electronic g-Tensors in Transition Metal Complexes, *Int. J. Quant. Chem.*, [83]{.underline}, 104--114. 25. Neese, F.; Solomon, E.I. (**1998**) Calculation of Zero-Field Splittings, $g$-values and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High Spin Ferric Complexes. *Inorg. Chem.*, [37]{.underline}, 6568--6582. ### NRVS 1. Ogata, H.; Kramer, T.; Wang, H. X.; Schilter, D.; Pelmenschikov, V.; van Gastel, M.; Neese, F.; Rauchfuss, T. B.; Gee, L. B.; Scott, A. D.; Yoda, Y.; Tanaka, Y.; Lubitz, W.; Cramer, S. P. (**2015**) Hydride bridge in NiFe -hydrogenase observed by nuclear resonance vibrational spectroscopy, *Nat. Commun.*, [6]{.underline}, 7890. ### Nuclear Resonance Vibrational Spectra 1. Petrenko T,; Sturhahn, W.; Neese, F. (**2008**) First principles calculation of Nuclear Resonance Vibrational Spectra, *Hyperfine Interactions*, [175]{.underline}, 165--174. 2. DeBeer-George, S.; Petrenko, T.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Sturhan, W.; Ming, Y.; Wieghardt, K.; Neese, F. (**2007**) Characterization of a Genuine Iron(V)Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations, *J. Am. Chem. Soc.*, [129]{.underline}, 11053--11060. ### Orbital Optimized MP2 1. Shirazi, R. G.; Pantazis, D. A.; Neese, F. (**2020**) Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet-triplet state splittings of aryl-carbenes, *Mol. Phys.*, [118]{.underline}. 2. Sandhoefer, B.; Kossmann, S.; Neese, F. (**2013**) Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Moller-Plesset perturbation theory and the second-order Douglas--Kroll--Hess transformation, *J. Chem. Phys.*, [138]{.underline}, 104102. 3. Kossmann, S.; Neese, F. (**2010**) Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method, *J. Phys. Chem. A*, [114]{.underline}, 11768-11781. 4. Neese, F.; Schwabe, T.; Kossmann, S.; Schirmer, B.; Grimme, S. (**2009**) Assessment of Orbital Optimized, Spin-Component Scaled Second Order Many Body Perturbation Theory for Thermochemistry and Kinetics. *J. Chem. Theory Comput.*, [5]{.underline}, 3060-3073. ### Pair Natural Orbital Local Correlation Methods 1. Riplinger, C.; Sandhoefer B.; Hansen, A.; Neese, F. (**2013**) Natural triple excitations in local coupled cluster calculations with pair natural orbitals, *J. Chem. Phys.*, [139]{.underline}, 134101. 2. Riplinger, C.; Neese, F. (**2013**) An efficient and near linear scaling pair natural orbital based local coupled cluster method, *J. Chem. Phys.*, [138]{.underline}, 034106. 3. Liakos, D. G.; Neese, F. (**2012**) Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods, *J. Phys. Chem. A*, [116]{.underline}, 4801--4816. 4. Huntington, L. M. J.; Hansen, A.; Neese, F.; Nooijen, M. (**2012**) Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems, *J. Chem. Phys.*, [136]{.underline}, 064101. 5. Izsák, R.; Hansen, A.; Neese, F. (**2012**) The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term, *Mol. Phys.*, [110]{.underline}, 2413--2417. 6. Liakos, D. G.; Hansen, A.; Neese, F. (**2011**) Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods, *J. Chem. Theory Comput.*, [7]{.underline}, 76--87. 7. Hansen, A.; Liakos, D. G.; Neese, F. (**2011**) Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals, *J. Chem. Phys.*, [135]{.underline}, 214102. 8. Kollmar, C.; Neese, F. (**2011**) An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional, *J. Chem. Phys.*, [135]{.underline}, 084102. 9. Kollmar, C.; Neese, F. (**2011**) The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods, *J. Chem. Phys.*, [135]{.underline}, 064103. 10. Neese, F.; Liakos, D.; Hansen, A. (**2009**) Efficient and accurate local approximations to the coupled cluster singles and doubles method using a truncated pair natural orbital basis *J. Chem. Phys.*, [131]{.underline}, 064103. 11. Neese, F.; Wennmohs, F.; Hansen, A. (**2009**) Efficient and accurate local approximations to coupled electron pair approaches. An attempt to revive the pair-natural orbital method *J. Chem. Phys.*, [130]{.underline}, 114108. ### PBEh-3c method 1. Grimme, S.; Brandenburg, J. G.; Bannwarth, C.; Hansen, A. (**2015**) Consistent structures and interactions by density functional theory with small atomic orbital basis sets, *J. Chem. Phys.*, [143]{.underline}, 054107 . ### QM/MM 1. Rokhsana, D.; Large, T. A. G.; Dienst, M. C.; Retegan, M.; Neese, F. (**2016**) A realistic in silico model for structure/function studies of molybdenum-copper CO dehydrogenase Journal of Biological, *Inorg. Chem.*, [21]{.underline}, 491-499. 2. Retegan, M.; Krewald, V.; Mamedov, F.; Neese, F.; Lubitz, W.; Cox, N.; Pantazis, D. A. (**2016**) A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding, *Chem. Sci.*, [7]{.underline}, 72-84. 3. Sundararajan, M.; Neese, F. Distal (**2015**) Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters, *Inorg. Chem.*, [54]{.underline}, 7209-7217. ### QM/MM calculations with ORCA 1. Schulz, C. E.; van Gastel, M.; Pantazis, D. A.; Neese, F. (**2021**) Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin, *Inorg. Chem.*, [60]{.underline}, 7399-7412. 2. 3. Schulz, C. E.; Castillo, R. G.; Pantazis, D. A.; DeBeer, S.; Neese, F. (**2021**) Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations, *J. Am. Chem. Soc.*, [143]{.underline}, 6560-6577. 4. Sundararajan, M.; Neese, F. (**2012**) Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin, *J. Chem. Theory Comput.*, [8]{.underline}, 563--574. 5. Riplinger, C.; Neese, F. (**2011**) The reaction mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study, *ChemPhysChem*, [12]{.underline}, 3192--3203. 6. Radoul, M.; Sundararajan, M.; Potapov, A.; Riplinger, C.; Neese, F.; Goldfarb, D. (**2010**) Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations, *Phys. Chem. Chem. Phys.*, [12]{.underline}, 7276--7289. 7. Sundararajan, M.; Riplinger, C.; Orio, M.; Wennmohs, F.; Neese, F. (**2009**) Spectroscopic Properties of Protein-Bound Cofactors: Calculation by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches, *Encyc. Inorg. Chem.*, DOI: 10.1002/9781119951438.eibc0371. 8. Altun,$^{\, }$A.; Kumar, D.; Neese,$^{\, }$F.; Thiel, W. (**2008**) Multi-reference Ab Initio QM/MM Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam, *J. Phys. Chem.*, [112]{.underline}, 12904--12910. 9. Chalupský, J.; Neese, F.; Solomon, E.I.; Ryde, U.; Rulíšek, L. (**2006**) Identification of intermediates in the reaction cycle of multicopper oxidases by quantum chemical calculations of spectroscopic parameters, *Inorg. Chem.*, [45]{.underline}, 11051--11059. 10. Sinnecker, S.; Neese, F. (**2006**) QM/MM Calculations with DFT for Taking into Account Protein Effects on the EPR and Optical Spectra of Metalloproteins. Plastocyanin as a Case Study. *J. Comp. Chem. (Special issue on Theoretical Bioinorganic Chemistry)*, [27]{.underline}, 1463--1475. 11. Wanko, M.; Hoffmann, M.; Strodel, P.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. (**2005**) Calculating Absorption Shifts for Retinal Proteins: Computational Challenges *J. Phys. Chem. B*, [109]{.underline}, 3606--3615. 12. Schöneboom, J.; Neese, F.; Thiel, W. (**2005**) Towards Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of its EPR and Mössbauer Parameters, *J. Am. Chem. Soc.*, [127]{.underline}, 5840--5853. ### Relativity and SARC Basis Sets 1. Rolfes, J. D.; Neese, F.; Pantazis, D. A. (**2020**) All-electron scalar relativistic basis sets for the elements Rb--Xe, *J. Comput. Chem.*, [41]{.underline}, 1842-1849. 2. Aravena, D.; Neese, F.; Pantazis, D. A. (**2016**) Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides, *J. Chem. Theory Comput.*, [12]{.underline}, 1148-1156. 3. Pantazis, D. A.; Neese, F. (**2012**) All-Electron Scalar Relativistic Basis Sets for the 6p Elements, *Theor. Chem. Acc.*, [131]{.underline}, 1292. 4. Pantazis, D. A.; Neese, F. (**2011**) All-Electron Scalar Relativistic Basis Sets for the Actinides, *J. Chem. Theory Comput.*, [7]{.underline}, 677--684. 5. Pantazis, D. A.; Neese, F. (**2009**) All-Electron Scalar Relativistic Basis Sets for the Lanthanides, *J. Chem. Theory Comput.*, [5]{.underline}, 2229--2238. 6. Bühl, M.; Reimann, C.; Pantazis, D. A.; Bredow, T.; Neese, F. (**2008**) Geometries of Third-row Transition-Metal Complexes from Density-Functional Theory *J. Chem. Theory Comput.*, [4]{.underline}, 1449--1459. 7. Pantazis, D. A.; Chen, X.-Y.; Landis, C.R.; Neese, F. (**2008**) All Electron Scalar Relativistic Basis Sets for Third Row Transition Metal Atoms. *J. Chem. Theory Comput.*, [4]{.underline}, 908--919. ### Resonance Raman 1. Maganas, D.; Trunschke, A.; Schlogl, R.; Neese, F. (**2016**) A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry, *Farad. Discuss.*, [188]{.underline}, 181-197. 2. De Souza, B.; Farias, G.; Neese, F.; Izsak, R. (**2019**) Efficient simulation of overtones and combination bands in Resonant Raman spectra, *J. Chem. Phys.*, accepted - waiting for publication. ### SOC on TD-DFT 1. de Souza, B.; Farias, G.; Neese F.; Izsak (**2019**) Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics, *J. Chem. Theo Comp.*, [15]{.underline}, 1896. ### SOSCF Method 1. Neese, F. (**2000**) Approximate Second Order Convergence for Spin Unrestricted Wavefunctions. *Chem. Phys. Lett.*, [325]{.underline}, 93--98. ### The Split-J, Split-RI-J, RIJCOSX and RI-JK methods 1. Izsák, R.; Neese, F. (**2013**) Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method, *Mol. Phys.*, [111]{.underline}, 1190. 2. Izsák, R.; Neese, F. (**2011**) An overlap fitted chain of spheres exchange method, *J. Chem. Phys.*, [135]{.underline}, 144105. 3. Kossmann, S.; Neese, F. (**2010**) Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method, *J. Chem. Theory Comput.*, [6]{.underline}, 2325-2338. 4. Kossmann, S.; Neese, F. (**2009**) Comparison of Two Efficient Approximate Hartree--Fock Approaches. *Chem. Phys. Lett.*, [481]{.underline}, 240-243. 5. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. (**2009**) Efficient, approximate and parallel Hartree--Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree--Fock exchange, *Chem. Phys.*, [356]{.underline}, 98--109. 6. Neese, F. (**2003**) An Improvement of the Resolution of the Identity Approximation for the Calculation of the Coulomb Matrix, *J. Comp. Chem.,* [24]{.underline}, 1740--1747. ### sTDA and sTD-DFT approaches for electronic spectra 1. Grimme, S. (**2013**) *J. Chem. Phys.*, [138]{.underline}, 244104 . 2. Risthaus, T.; Hansen, A.; Grimme, S. (**2014**) *Phys. Chem. Chem. Phys.*, [16]{.underline}, 14408 . 3. Bannwarth, C.; Grimme, S. (**2014**) *Comput. Theor. Chem.*, [1040-1041]{.underline}, 45-53 . ### XAS/XES 1. Van Kuiken, B. E.; Hahn, A. W.; Maganas, D.; DeBeer, S. (**2016**) Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering, *Inorg. Chem.*, [55]{.underline}, 11497-11501. 2. Rees, J. A.; Wandzilak, A.; Maganas, D.; Wurster, N. I. C.; Hugenbruch, S.; Kowalska, J. K.; Pollock, C. J.; Lima, F. A.; Finkelstein, K. D.; DeBeer, S. (**2016**) Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K emission spectra, *J. Biol. Inorg. Chem.*, [21]{.underline}, 793-805. 3. Martin-Diaconescu, V.; Chacon, K. N.; Delgado-Jaime, M. U.; Sokaras, D.; Weng, T. C.; DeBeer, S.; Blackburn, N. J. (**2016**) K beta Valence to Core X-ray Emission Studies of Cu(I) Binding Proteins with Mixed Methionine - Histidine Coordination. Relevance to the Reactivity of the M- and H-sites of Peptidylglycine Monooxygenase, *Inorg. Chem.*, [55]{.underline}, 3431-3439. 4. Maganas, D.; Trunschke, A.; Schlogl, R.; Neese, F. (**2016**) A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry, *Farad. Discuss.*, [188]{.underline}, 181-197. 5. Kowalska, J. K.; Hahn, A. W.; Albers, A.; Schiewer, C. E.; Bjornsson, R.; Lima, F. A.; Meyer, F.; DeBeer, S. (**2016**) X-ray Absorption and Emission Spectroscopic Studies of L2Fe2S2 (n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters, *Inorg. Chem.*, [55]{.underline}, 4485-4497. 6. Rees, J. A.; Martin-Diaconescu, V.; Kovacs, J. A.; DeBeer, S. (**2015**) X-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese Complex, *Inorg. Chem.*, [54]{.underline}, 6410-6422. 7. Rees, J. A.; Bjornsson, R.; Schlesier, J.; Sippel, D.; Einsle, O.; DeBeer, S. (**2015**) The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom, *Angew. Chem. Int. Ed.*, [54]{.underline}, 13249-13252. ### X-Ray Absorption and X-Ray Emission Spectra 1. Maganas, D.; Kowalska, J. K.; Nooijen, M.; DeBeer, S.; Neese, F. (**2019**) Comparison of multireference ab initio wavefunction methodologies for X- ray absorption edges: A case study on Fe(II/III)Cl-4 (2-/1-) molecules, *J. Chem. Phys.*, [150]{.underline}. 2. Roemelt, M.; Beckwith, M. A.; Duboc, C.; Collomb, M.-N.; Neese, F.; DeBeer, S. (**2012**) Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds, *Inorg. Chem.*, [51]{.underline}, 680--687. 3. Chandrasekaran, P.; Stieber, S. C. E.; Collins, T. J.; Que, L.; Neese, F.; DeBeer, S. (**2011**) Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory, *Dalton Trans.*, [40]{.underline}, 11070--11079. 4. Beckwith, M. A.; Roemelt, M.; Collomb, M. N.; Duboc, C.; Weng, T. C.; Bergmann, U.; Glatzel, P.; Neese, F.; DeBeer, S. (**2011**) Manganese K beta X-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions, *Inorg. Chem,* [50]{.underline}, 8397--8409. 5. Lee, N.; Petrenko, T.; Bergmann, U.; Neese, F.; DeBeer, S. (**2010**) Probing Valence Orbital Composition with Iron K beta X-ray Emission Spectroscopy, *J. Am. Chem. Soc.*, [132]{.underline}, 9715--9727. 6. DeBeer-George, S.; Neese, F. (**2010**) Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra, *Inorg. Chem,* [49]{.underline}, 1849--1853. 7. DeBeer-George, S.; Petrenko, T.; Neese, F. (**2008**) Prediction of Iron- K-edge Absorption Spectra using Time-Dependent Density Functional Theory, *J. Phys. Chem. A.*, [112]{.underline}, 12936--12943. 8. DeBeer-George, S.; Petrenko, T.; Neese, F. (**2008**) Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra, *Inorg. Chim. Acta* (60$^{th}$ birthday issue of Prof. E.I. Solomon), [361]{.underline}, 965--972. ## Applications that make use of  include the following 1. Kruse, H.; Mladek, A.; Gkionis, K.; Hansen, A.; Grimme, S.; Sponer J. (**2015**) Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit, *J. Chem. Theory Comput.*, [11]{.underline}, 4972. 2. Qu, Z.-W.; Hansen, A.; Grimme, S. (**2015**) Co-C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?, *J. Chem. Theory Comput.*, [11]{.underline}, 1037. 3. A. Hansen, A.; Bannwarth, C.; Grimme, S.; Petrović, P.; Werlé, C.; Djukic, J.-P. (**2014**) The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the 'Right Answer for the Right Reason', *ChemistryOpen*, [3]{.underline}, 177. 4. Krewald, V.; Neese, F.; Pantazis, D. A. (**2013**) On the magnetic and spectroscopic properties of high-valent Mn$_3$CaO$_4$ cubanes as structural units of natural and artificial water oxidizing catalysts, *J. Am. Chem. Soc.*, [135]{.underline}, 5726--5739. 5. Kampa, M.; Pandelia, M.-E.; Lubitz, W.; van Gastel, M.; Neese, F. (**2013**) A Metal-Metal Bond in the Light-Induced State of \[NiFe\] Hydrogenases with Relevance to Hydrogen Evolution, *J. Am. Chem. Soc.*, [135]{.underline}, 3915--3925. 6. Pandelia, M.-E.; Bykov, D.; Izsák, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. (**2013**) Electronic structure of the unique \[4Fe-3S\] cluster in O$_2$-tolerant hydrogenases characterized by Fe-57 Mossbauer and EPR spectroscopy, *Proc. Natl. Acad. Sci. USA*, [110]{.underline}, 483--488. 7. Atanasov, M.; Surawatanawong, P.; Wieghardt, K.; Neese, F. (**2013**) A theoretical study of zero-field splitting in Fe(IV)S$_6$ ($S$ = 1) and Fe(III)S$_6$ ($S$ = 1/2) core complexes, \[Fe$^\mathrm{IV}$(Et$_2$dtc)$_{3-n}$(mnt)$_n$\]$^{(n-1)-}$ and \[Fe$^\mathrm{III}$(Et$_2$dtc)$_{3-n}$(mnt)$_n$\]$^{n-}$ ($n=0$, 1, 2, 3): The origin of the magnetic anisotropy, *Coord. Chem. Rev.*, [257]{.underline}(1), 27--41. 8. Retegan, M.; Collomb, M.-N.; Neese, F.; Duboc, C. (**2013**) A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit, *Phys. Chem. Chem. Phys.*, [15]{.underline}, 223--234. 9. Zadrozny, J. M.; Atanasov, M.; Bryan, A. M.; Lin, C. Y.; Rekken, B. D.; Power, P. P.; Neese, F.; Long, J. R. (**2013**) Slow magnetization dynamics in a series of two-coordinate iron(II) complexes, *Chem. Sci.*, [4]{.underline}, 125--138. 10. Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W. (**2012**) A Functional \[NiFe\]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation, *J. Am. Chem. Soc.*, [134]{.underline}, 20745--20755. 11. Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F.; (**2012**) Computational study of the electronic structure and magnetic properties of the Ni-C state in \[NiFe\] hydrogenases including the second coordination sphere, *J. Biol. Inorg. Chem.*, [17]{.underline}, 1269--1281. 12. Atanasov, M.; Comba, P.; Helmle, S.; Müller, D.; Neese, F. (**2012**) Zero-Field Splitting in a Series of Structurally Related Mononuclear Ni$^{\mathrm{II}}$-Bispidine Complexes, *Inorg. Chem.*, [51]{.underline}, 12324--12335. 13. Shafaat, H. S.; Weber, K.; Petrenko, T.; Neese, F.; Lubitz, W. (**2012**) Key Hydride Vibrational Modes in \[NiFe\] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations, *Inorg. Chem.*, [51]{.underline}, 11787--11797. 14. Argirevic, T.; Riplinger, C.; Stubbe, J.; Neese, F.; Bennati, M. (**2012**) ENDOR Spectroscopy and DFT Calculations: Evidence for the Hydrogen-Bond Network Within $\alpha$2 in the PCET of *E. coli* Ribonucleotide Reductase, *J. Am. Chem. Soc.*, [134]{.underline}, 17661--17670. 15. Albrecht, C.; Shi, L. L.; Perez, J. M.; van Gastel, M.; Schwieger, S.; Neese, F.; Streubel, R. (**2012**) Deoxygenation of Coordinated Oxaphosphiranes: A New Route to P=C Double-Bond Systems, *Chem. Eur. J.*, [18]{.underline}, 9780--9783. 16. Maganas, D.; Krzystek, J.; Ferentinos, E.; Whyte, A. M.; Robertson, N.; Psycharis, V.; Terzis, A.; Neese, F.; Kyritsis, P. (**2012**) Investigating Magnetostructural Correlations in the Pseudooctahedral trans-\[Ni$^{\mathrm{II}}${(OPPh$_2$) (EPPh$_2$)N}$_2$(sol)$_2$\] Complexes (E $=$ S, Se; sol $=$ DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry, *Inorg. Chem.*, [51]{.underline}, 7218--7231. 17. Ye, S. F.; Neese, F. (**2012**) How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis, *J. Chem. Theory Comput.*, [8]{.underline}, 2344--2351. 18. Nesterov, V.; Ozbolat-Schon, A.; Schnakenburg, G.; Shi, L. L.; Cangonul, A.; van Gastel, M.; Neese, F.; Streubel, R. (**2012**) An Unusal Case of Facile Non-Degenerate P-C Bond Making and Breaking, *Chem. Asian J.*, [7]{.underline}, 1708--1712. 19. Bykov, D.; Neese, F. (**2012**) Reductive activation of the heme iron-nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study, *J. Biol. Inorg. Chem.*, [17]{.underline}, 741--760. 20. Lancaster, K. M.; Zaballa, M.E.; Sproules, S.; Sundararajan, M.; DeBeer, S.; Richards, J. H.; Vila, A. J.; Neese, F.; Gray, H. B. (**2012**) Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins, *J. Am. Chem. Soc.*, [134]{.underline}, 8241--8253. 21. Benkhauser-Schunk, C.; Wezisla, B.; Urbahn, K.; Kiehne, U.; Daniels, J.; Schnakenburg, G.; Neese, F.; Lutzen, A. (**2012**) Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Troger's Base Derivatives: Part II, *ChemPlusChem*, [77]{.underline}, 396--403. 22. Ye, S. F.; Riplinger, C.; Hansen, A.; Krebs, C.; Bollinger, J. M.; Neese, F. (**2012**) Electronic Structure Analysis of the Oxygen-Activation Mechanism by Fe$^{\mathrm{II}}$- and $\alpha$-Ketoglutarate ($\alpha$KG)-Dependent Dioxygenases, *Chem. Eur. J.*, [18]{.underline}, 6555--6567. 23. Desrochers, P. J.; Sutton, C. A.; Abrams, M. L.; Ye, S. F.; Neese, F.; Telser, J.; Ozarowski, A.; Krzystek, J. (**2012**) Electronic Structure of Nickel(II) and Zinc(II) Borohydrides from Spectroscopic Measurements and Computational Modeling, *Inorg. Chem.*, [51]{.underline}, 2793--2805. 24. Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Schwarzer, D.; Vöhringer, P. (**2012**) The Photochemistry of \[Fe$^{\mathrm{III}}$N$_3$(cyclam-ac)\]PF$_6$ at 266 nm, *Chem. Eur. J.*, [18]{.underline}, 3043--3055. 25. Maekawa, M.; Römelt, M.; Daniliuc, C. G.; Jones, P. G.; White, P. S.; Neese, F.; Walter, M. D. (**2012**) Reactivity studies on \[Cp$^{\prime}$MnX(thf)\]$_2$: manganese amide and polyhydride synthesis *Chem. Sci.*, [3]{.underline}, 2972--2979. 26. Pantazis, D. A.; Ames, W.; Cox, N.; Lubitz, W.; Neese, F. (**2012**) Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S$_2$ state, *Angew. Chem. Int. Ed.*, [51]{.underline}, 9935--9940. (selected as cover article and VIP paper) 27. Vennekate, H.; Schwarzer, D.; Torres-Alacan, J.; Krahe, O.; Filippou, A. C.; Neese, F.; Vöhringer, P. (**2012**) Ultrafast primary processes of an iron-(III) azido complex in solution induced with 266 nm light, *Phys. Chem. Chem. Phys.*, [14]{.underline}, 6165--6172. 28. Christian, G. J.; Ye, S.; Neese, F. (**2012**) Oxygen activation in extradiol catecholate dioxygenases -- a density functional study, *Chem. Sci.*, [3]{.underline}, 1600--1611. 29. Cowley, R. E.; Christian, G. J.; Brennessel, W. W.; Neese, F.; Holland, P. L. (**2012**) A Reduced (beta-Diketiminato)iron Complex with End-On and Side-On Nitriles: Strong Backbonding or Ligand Non-Innocence? *Eur. J. Inorg. Chem.*, 479--483. 30. Thiessen, A.; Wettach, H.; Meerholz, K.; Neese, F.; Hoger, S.; Hertel, D. (**2012**) Control of electronic properties of triphenylene by substitution, *Organic Electronics*, [13]{.underline}, 71--83. 31. Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y. L.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S. (**2011**) X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor, *Science*, [334]{.underline}, 974--977. 32. Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F. (**2011**) Theoretical Evaluation of Structural Models of the S$_{2}$ State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions, *J. Am. Chem. Soc.*, [133]{.underline}, 19743--19757. 33. Antony, J.; Grimme, S.; Liakos, D. G.; Neese, F. (**2011**) Protein-Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods, *J. Phys. Chem. A*, [115]{.underline}, 11210--11220. 34. Radoul, M.; Bykov, D.; Rinaldo, S.; Cutruzzola, F.; Neese, F.; Goldfarb, D. (**2011**) Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas aeruginosa cd(1) Nitrite Reductase, *J. Am. Chem. Soc.*, [133]{.underline}, 3043--3055. 35. Liakos, D. G.; Neese, F. (**2011**) Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The Cu$_{2}$O$_{2}^{2+}$ Core Revisited, *J. Chem. Theory Comput.*, [7]{.underline}, 1511--1523. 36. Riplinger, C.; Neese, F. (**2011**) The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study, *ChemPhysChem*, [12]{.underline}, 3192--3203. 37. Maganas, D.; Sottini, S.; Kyritsis, P.; Groenen, E. J. J.; Neese, F. (**2011**) Theoretical Analysis of the Spin Hamiltonian Parameters in Co$^{\mathrm{II}}$S$_{4}$ Complexes, Using Density Functional Theory and Correlated ab initio Methods, *Inorg. Chem,* [50]{.underline}, 8741--8754. 38. Surawatanawong, P.; Sproules, S.; Neese, F.; Wieghardt, K. (**2011**) Electronic Structures and Spectroscopy of the Electron Transfer Series Fe(NO)L$_{2}^{z}$ ($z=1+, 0, 1-, 2-, 3-$; L $=$ Dithiolene), *Inorg. Chem,* [50]{.underline}, 12064--12074. 39. Cox, N.; Ames, W.; Epel, B.; Kulik, L. V.; Rapatskiy, L.; Neese, F.; Messinger, J.; Wieghardt, K.; Lubitz, W. (**2011**) Electronic Structure of a Weakly Antiferromagnetically Coupled Mn(II)Mn(III) Model Relevant to Manganese Proteins: A Combined EPR, $^{55}$Mn-ENDOR, and DFT Study, *Inorg. Chem,* [50]{.underline}, 8238--8251. 40. Rota, J. B.; Knecht, S.; Fleig, T.; Ganyushin, D.; Saue, T.; Neese, F.; Bolvin, H. (**2011**) Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods, *J. Chem. Phys.*, [135]{.underline}, 114106. 41. Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F. (**2011**) Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes, *Inorg. Chem,* [50]{.underline}, 7460--7477. 42. Cox, N.; Rapatskiy, L.; Su, J. H.; Pantazis, D. A.; Sugiura, M.; Kulik, L.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. (**2011**) Effect of Ca$^{2+}$/Sr$^{2+}$ Substitution on the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II: A Combined Multifrequency EPR, $^{55}$Mn-ENDOR, and DFT Study of the S$_{2}$ State, *J. Am. Chem. Soc.*, [133]{.underline}, 3635--3648. 43. Maurice, R.; Sivalingam, K.; Ganyushin, D.; Guihery, N.; de Graaf, C.; Neese, F. (**2011**) Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate, *Inorg. Chem,* [50]{.underline}, 6229--6236. 44. Su, J. H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. (**2011**) The electronic structures of the S$_{2}$ states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol, *Biochim. Biophys. Acta-Bioenergetics*, [1807]{.underline}, 829--840. 45. Bykov, D.; Neese, F. (**2011**) Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study, *J. Biol. Inorg. Chem,* [16]{.underline}, 417--430. 46. Gennari, M.; Orio, M.; Pecaut, J.; Bothe, E.; Neese, F.; Collomb, M. N.; Duboc, C. (**2011**) Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon $+$I and $+$III Oxidation States for the Nickel Ion: An Experimental and Computational Study, *Inorg. Chem,* [50]{.underline}, 3707--3716. 47. Ye, S. F.; Neese, F. (**2011**) Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state, *Proc. Natl. Acad. Sci. USA*, [108]{.underline}, 1228--1233. 48. Gennari, M.; Pecaut, J.; DeBeer, S.; Neese, F.; Collomb, M. N.; Duboc, C. (**2011**) A Fully Delocalized Mixed-Valence Bis-$\mu$-(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological Cu(A) Center, *Angew. Chem., Int. Ed.*, [50]{.underline}, 5661--5665. 49. Gennari, M.; Retegan, M.; DeBeer, S.; Pecaut, J.; Neese, F.; Collomb, M. N.; Duboc, C. (**2011**) Experimental and Computational Investigation of Thiolate Alkylation in Ni(II) and Zn(II) Complexes: Role of the Metal on the Sulfur Nucleophilicity, *Inorg. Chem,* [50]{.underline}, 10047--10055. 50. Atanasov, M.; Delley, B.; Neese, F.; Tregenna-Piggott, P. L.; Sigrist, M. (**2011**) Theoretical Insights into the Magnetostructural Correlations in Mn(3)-Based Single-Molecule Magnets, *Inorg. Chem,* [50]{.underline}, 2112--2124. 51. Neese, F.; Pantazis, D. A. (**2011**) What is not required to make a single molecule magnet, *Faraday Discussions*, [148]{.underline}, 229--238. 52. Lassalle-Kaiser, B.; Hureau, C.; Pantazis, D. A.; Pushkar, Y.; Guillot, R.; Yachandra, V. K.; Yano, J.; Neese, F.; Anxolabéhère-Mallart, E. (**2010**) Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation, *Energy Environ. Sci.*, [3]{.underline}, 924--938. 53. Pantazis, D. A.; Krewald, V.; Orio, M.; Neese, F. (**2010**) Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism, *Dalton Trans.*, [39]{.underline}, 4959--4967. 54. Woertink, J. S.; Tian, L.; Maiti, D.; Lucas, H. R.; Himes, R. A.; Karlin, K. D.; Neese, F.; Wurtele, C.; Holthausen, M. C.; Bill, E.; Sundermeyer, J.; Schindler, S.; Solomon, E. I. (**2010**) Spectroscopic and Computational Studies of an End-on Bound Superoxo-Cu(II) Complex: Geometric and Electronic Factors That Determine the Ground State, *Inorg. Chem,* [49]{.underline}, 9450--9459. 55. McNaughton, R. L.; Roemelt, M.; Chin, J. M.; Schrock, R. R.; Neese, F.; Hoffman, B. M. (**2010**) Experimental and Theoretical EPR Study of Jahn--Teller-Active HIPTN(3)N MoL Complexes (L $=$ N$_{2}$, CO, NH$_{3})$, *J. Am. Chem. Soc.*, [132]{.underline}, 8645--8656. 56. Geng, C. Y.; Ye, S. F.; Neese, F. (**2010**) Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes, *Angew. Chem., Int. Ed.*, [49]{.underline}, 5717--5720. 57. Orio, M.; Jarjayes, O.; Kanso, H.; Philouze, C.; Neese, F.; Thomas, F. (**2010**) X-Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II), *Angew. Chem., Int. Ed.*, [49]{.underline}, 4989--4992. 58. Gennari, M.; Orio, M.; Pecaut, J.; Neese, F.; Collomb, M. N.; Duboc, C. (**2010**) Reversible Apical Coordination of Imidazole between the Ni(III) and Ni(II) Oxidation States of a Dithiolate Complex: A Process Related to the Ni Superoxide Dismutase, *Inorg. Chem,* [49]{.underline}, 6399--6401. 59. Ye, S. F.; Price, J. C.; Barr, E. W.; Green, M. T.; Bollinger, J. M.; Krebs, C.; Neese, F. (**2010**) Cryoreduction of the NO-Adduct of Taurine:alpha-Ketoglutarate Dioxygenase (TauD) Yields an Elusive FeNO Species, *J. Am. Chem. Soc.*, [132]{.underline}, 4739--4751. 60. Maganas, D.; Grigoropoulos, A.; Staniland, S. S.; Chatziefthimiou, S. D.; Harrison, A.; Robertson, N.; Kyritsis, P.; Neese, F. (**2010**) Tetrahedral and Square Planar Ni(SPR$_{2})_{2}$N$_{2}$ complexes, R $=$ Ph & $i$Pr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization, *Inorg. Chem,* [49]{.underline}, 5079--5093. 61. Anoop, A.; Thiel, W.; Neese, F. (**2010**) A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation, *J. Chem. Theory Comput.*, [6]{.underline}, 3137--3144. 62. Duboc, C.; Collomb, M. N.; Neese, F. (**2010**) Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry, *Appl. Magn. Res.*, [37]{.underline}, 229--245. 63. Ye, S. F.; Neese, F. (**2010**) The Unusual Electronic Structure of Dinitrosyl Iron Complexes, *J. Am. Chem. Soc.*, [132]{.underline}, 3646--3647. 64. Kochem, A.; Orio, M.; Jarjayes, O.; Neese, F.; Thomas, F. (**2010**) Unsymmetrical one-electron oxidized Ni(II)-bis(salicylidene) complexes: a protonation-induced shift of the oxidation site, *Chem. Commun.*, [46]{.underline}, 6765--6767. 65. Ozbolat-Schon, A.; Bode, M.; Schnakenburg, G.; Anoop, A.; van Gastel, M.; Neese, F.; Streubel, R. (**2010**) Insights into the Chemistry of Transient P-Chlorophosphanyl Complexes, *Angew. Chem., Int. Ed.*, [49]{.underline}, 6894--6898. 66. Vancoillie, S.; Chalupsky, J.; Ryde, U.; Solomon, E. I.; Pierloot, K.; Neese, F.; Rulisek, L. (**2010**) Multireference Ab Initio Calculations of g tensors for Trinuclear Copper Clusters in Multicopper Oxidases, *J. Phys. Chem. B*, [114]{.underline}, 7692--7702. 67. Grote, D.; Finke, C.; Kossmann, S.; Neese, F.; Sander, W. (**2010**) 3,4,5,6-Tetrafluorophenylnitren-2-yl: A Ground-State Quartet Triradical, *Chem. Eur. J.*, [16]{.underline}, 4496--4506. 68. Ye, S. F.; Neese, F.; Ozarowski, A.; Smirnov, D.; Krzystek, J.; Telser, J.; Liao, J. H.; Hung, C. H.; Chu, W. C.; Tsai, Y. F.; Wang, R. C.; Chen, K. Y.; Hsu, H. F. (**2010**) Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations, *Inorg. Chem,* [49]{.underline}, 977--988. 69. Hegele, P.; Santhamma, B.; Schnakenburg, G.; Frohlich, R.; Kataeva, O.; Nieger, M.; Kotsis, K.; Neese, F.; Dotz, K. H. (**2010**) Hydroquinoid Chromium Complexes Bearing an Acyclic Conjugated Bridge: Chromium-Templated Synthesis, Molecular Structure, and Haptotropic Metal Migration, *Organometallics*, [29]{.underline}, 6172--6185. 70. Ye, S. F.; Neese, F. (**2010**) Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory, *Inorg. Chem,* [49]{.underline}, 772--774. 71. Orio, M.; Philouze, C.; Jarjayes, O.; Neese, F.; Thomas, F. (**2010**) Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases, *Inorg. Chem,* [49]{.underline}, 646--658. 72. Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Lubitz, W.; Messinger, J.; Neese, F. (**2009**) Structure of the Oxygen-Evolving Complex of Photosystem II: Information on the S$_{2}$ state through Quantum Chemical Calculation of its Magnetic Properties. *Phys. Chem. Chem. Phys.*, [11]{.underline}, 6788--6798. 73. Baffert, C.; Orio, M.; Pantazis, D. A.; Duboc, C.; Blackman, A.G.; Blondin, G.; Neese, F.; Deronzier,A.; Collomb, M-N. (**2009**) A trinuclear terpyridine frustrated spin system with a Mn$^{\mathrm{IV}}_{3}$O$_{4}$ core: synthesis, physical characterization and quantum chemical modeling of its magnetic properties. *Inorg. Chem.*, [48]{.underline}, 10281--10288. 74. Liakos, D.; Neese, F. (**2009**) A multiconfigurational *ab initio* study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexes. *Inorg. Chem.*, [48]{.underline}, 10572--10580. 75. Astashkin, A.V.; Klein, E.C.; Ganyushin, D.; Johnson.Winters, K.; Neese, F.; Kappler, U.; Enemark, J.H. (**2009**) Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase. *Phys. Chem. Chem. Phys.*, [11]{.underline}, 6733--6742. 76. Orio, M.; Pantazis, D. A.; Petrenko, T.; Neese, F. (**2009**) Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory, *Inorg. Chem.*, [48]{.underline}, 7251--7260. 77. Klein, E.L.; Astashkin, A.V.; Ganyushin, D.; Johnson-Winters, K.; Wilson, H.L.; Rajagopalan, K. V.; Neese, F.; Enemark, J.H. (**2009**) Direct Detection and Characterization of Chloride in the Active Site of the Low-pH Form of Sulfite Oxidase Using ESEEM Spectroscopy, Isotopic Labeling, and DFT Calculations, *Inorg. Chem.*, [48]{.underline}(11), 4743--4752. 78. Vancoillie, S.; Rulisek, L.; Neese, F.; Pierloot, K. (**2009**) Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads, *J. Phys. Chem.*, [113]{.underline}, 6149--6157. 79. Cowley, R.E.; Bill, E.; Neese, F.; Brennessel,W.W.; Holland, P.L. (**2009**) Iron(II) Complexes With Redox-Active Tetrazene (RNNNNR) Ligands, *Inorg. Chem.*, [48]{.underline}, 4828--4836. 80. Gansäuer, A.; Fleckhaus, A.; Lafon, A.; Okkel, M.; Anakuthil, A.; Kotsis, K.; Neese, F. (**2009**) Catalysis via Homolytic Substitutions with C-O and Ti-O Bonds: Oxidative Additions and Reductive Eliminations in Single Electron Steps. *J. Am. Chem. Soc.*, [131]{.underline}, 16989--16999. 81. Ye, S.; Neese, F. (**2009**) Quantum Chemical Studies of C-H Activation Reactions by High-Valent Nonheme Iron Centers *Curr. Op. Chem. Biol.*, [13]{.underline}(1), 89--98. 82. Krahe, O.; Neese, F.; Streubel, R. (**2009**) The quest for ring-opening of oxaphosphirane complexes: a coupled cluster and density functional study of CH$_{3}$PO isomers and their Cr(CO)$_{5}$ complexes *Chem. Eur. J.*, [15]{.underline}, 2594--2601. 83. Romain, S.; Duboc, C.; Neese, F.; Riviere, E.; Hanton, L. R.; Blackman, A. G.; Philouze, C.; Lepretre, J. C.; Deronzier, A.; Collomb, M. N. (**2009**) An Unusual Stable Mononuclear Mn(III) Bis-terpyridine Complex Exhibiting Jahn-Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study, *Chem. Eur. J.*, [15]{.underline}, 980--988 84. Zein, S.; Neese, F. (**2008**) *Ab initio* and Coupled Perturbed DFT Calculation of Zero-Field Splittings in Mn(II) Transition Metal complexes. *J. Phys. Chem. A*, [112]{.underline}, 7976--7983. 85. Ye, S.; Tuttle, T.; Bill, E.; Gross, Z.; Thiel, W.; Neese, F. (**2008**) The Noninnocence of Iron Corroles: A combined Experimental and Quantum Chemical Study. *Chem. Eur. J.* (selected as very important paper), [34]{.underline}, 10839--10851. 86. Duboc, C.; Collomb, M.-N.; Pecaut, J.; Deronzier, A.; Neese, F. (**2008**) Definition of Magneto-Structural Correlations for the Mn(II) Ion. *Chem. Eur. J.*, [21]{.underline}, 6498--6509. 87. Berry, J.F.; DeBeer-George, S.; Neese, F. (**2008**) Electronic Structure and Spectroscopy of "Superoxidized" Iron Centers in Model Systems: Theoretical and Experimental Trends. *Phys. Chem. Chem. Phys.*, [10]{.underline}, 4361--4374. 88. Sander, W.; Grote, D.; Kossmann, S.; Neese, F. (**2008**) 2.3.5.6-Tetrafluorophenylnitren-4-yl: EPR Spectroscopic Characterization of a Quartet Ground State Nitreno Radical, *J. Am. Chem. Soc.*, [130]{.underline}, 4396--4403. 89. Scheifele, Q.; Riplinger, C.; Neese, F.; Weihe, H.; Barra, A.L.; Jurany, F.; Podlesnyak, A.; Tregenna-Piggot, P.W.L. (**2008**) Spectroscopic and Theoretical Study of a Mononuclear Mn(III) Bioinorganic Complex Exhibiting a Compressed Jahn-Teller Octahedron, *Inorg. Chem.*, [47]{.underline}, 439--447. 90. Zein, S.; Kulik, L.V.; Yano, J.; Kern, J.; Zouni, A.; Yachandra, V.K.; Lubitz, W.; Neese, F.; Messinger, J. (**2008**) Focussing the View on Nature's Water Splitting Catalyst *Phil. Trans. Roy. Soc. London B*, [363]{.underline}, 1167--1177. 91. Zein, S.; Duboc, C.; Lubitz, W.; Neese, F. (**2008**) Theoretical Characterization of zero-Field Splittings in Mn(II) Complexes. *Inorg. Chem.*, [47]{.underline}, 134--142. 92. Parker, D.J.; Hammond, D.; Davies, E.S.; Garner, C.D.; Benisvy, L.; McMaster, J.; Wilson, C.; Neese, F.; Bothe, E.; Bittl, R.; Teutloff, C. (**2007**) A stable H-bonded *ortho*-Thioether Phenoxyl-Radical: A Chemical and Spectroscopic Analogue of $^{\bullet }$Tyr$_{272}$ in *apo*-Galactose Oxidase, *J. Biol. Inorg. Chem.* (Ed Stiefel memorial issue), [101]{.underline}, 1859--1864. 93. Chlopek, K.; Muresan, N.; Neese, F.; Wieghardt, K. (**2007**) Electronic Structures of Five-Coordinate Complexes of Iron Containing Zero, One, or Two $\pi$ Radical Ligands: A Broken Symmetry Density Functional Theoretical Study, *Chem. Eur. J.*, [13]{.underline}, 8391--8403. 94. Muresan, N.; Chlopek, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2007**) Bis($\alpha$-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series \[Ni(L)$_{2}$\]$^{z}$ ($z = 0, 1+, 2+$) (L $=$ 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study, *Inorg. Chem.*, [46]{.underline}, 4905--4916. 95. Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F. (**2007**) Joint Spectroscopic and Theoretical Investigations of Transition Metal Complexes Involving Non-Innocent Ligands. *Dalton Trans.*, 1552 (selected for cover picture). 96. Sinnecker, S.; Svensen, N.; Barr, E.W.; Ye, S.; Bollinger, J.M.; Neese, F.; Krebs, C. (**2007**) Spectroscopic and Theoretical Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine:$\alpha$-Ketoglutarate Dioxygenase from *Escherichia coli* and its His99Ala Ligand Variant *J. Am. Chem. Soc.*, [129]{.underline}, 6168--6179. 97. Duboc, C.; Phoeung, T; Zein, S.; Pécaut, J.; Collomb, M.-N.; Neese. F. (**2007**) Origin of the zero field splitting in mononuclear dihalide Mn(II) complexes: an investigation by multifrequency high-field EPR and density functional theory (DFT), *Inorg. Chem.*, [46]{.underline}, 4905--4916. 98. DeBeer-George, S.; Petrenko, T.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Sturhan, W.; Ming, Y.; Wieghardt, K.; Neese, F. (**2007**) Characterization of a Genuine Iron(V)Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations, *J. Am. Chem. Soc.*, [129]{.underline}, 11053--11060. 99. Lehnert, N.M; Cornelissen, U.; Neese, F.; Ono, T.; Noguchi, Y.; Okamoto, K.-I.; Fujisawa, K. (**2007**) Synthesis and Spectroscopic Characterization of Cu(II)-Nitrite Complexes with Hydrotris(pyrazolyl)borate and Related Ligands. *Inorg. Chem.*, [46]{.underline}, 3916--3933. 100. Carmieli, R.; Larsen, T.; Reed, G.H.; Zein, S.; Neese, F.; Goldfarb, D. (**2007**) The Catalytic Mn$^{2+}$ Sites in the Enolase-Inhibitor Complex - Crystallography, Single Crystal EPR and DFT calculations. *J. Am. Chem. Soc.*, [129]{.underline}, 4240--4252. 101. Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; Geiger, W.E.; LeSuer, R.J.; Rieger, P.H.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2007**) Molecular and Electronic Structure of Square Planar Gold Complexes Containing Two 1,2-di(4-*tert*-butylphenyl)ethylene-1,2-dithiolato Ligands: \[Au(L)$_{2}$\]$^{1+/0/1-/2-}$. A Combined Experimental and Computational Study, *Inorg. Chem.*, [46]{.underline}, 1100--1111. 102. Ray, K.; DeBeer-George, S.; Solomon, E.I.; Wieghardt, K.; Neese, F. (**2007**) Description of the Ground State Covalencies of the Bis(dithiolato)Transition Metal Complexes Using X-ray Absorption Spectral and Time-Dependent-Density-Functional Studies. *Chem. Eur. Journal*, [13]{.underline}(10), 2753 (selected for cover picture). 103. Chalupský, J.; Neese, F.; Solomon, E.I.; Ryde, U.; Rulíšek, L. (**2006**) Identification of intermediates in the reaction cycle of multicopper oxidases by quantum chemical calculations of spectroscopic parameters, *Inorg. Chem.*, [45]{.underline}, 11051--11059. 104. Bart, S.C.; Chłopek, K.; Bill, E., Bouwkamp, B.W.; Lobkovsky, E.; Neese, F.; Wieghardt, K.; Chirik, P.J. (**2006**) Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride and Neutral Ligand Complexes: A Combined Structural, Spectroscopic and Computational Study, *J. Am. Chem. Soc.*, [128]{.underline}, 13901--13912. 105. Patra, A.K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M.D.; McCleverty, J.A.; Wieghardt, K. (**2006**) The Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolate)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand: A Combined Experimental and Computational Study, *Inorg. Chem.*, [45]{.underline}, 7877--7890. 106. Berry, J.F.; Bill, E.; Bothe, E.; DeBeer-George, S.; Mienert, B.; Neese, F.; Wieghardt, K. (**2006**) An Octahedral Coordination Complex of Iron(VI) -- One Step Ahead of Nature?, *Science*, [312]{.underline}, 1937--1941. 107. Petrenko, T.; Ray, K.; Wieghardt, K.; Neese, F. (**2006**) Vibrational Markers for the Open-Shell Character of Metal bis-Dithiolenes: An Infrared, resonance Raman and Quantum Chemical Study. *J. Am. Chem. Soc.*, [128]{.underline}, 4422--4436. 108. Chłopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. (**2006**) The Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing $N,N^{\prime}$-Disubstituted, Bulky $o$-Diiminobenzosemiquinonate(1-) $\pi$-Radical Ligands, *Inorg. Chem.*, [45]{.underline}, 6298--6307. 109. Kababya, S.; Nelson. J.; Calle, C.; Neese, F.; Goldfarb, D. (**2006**) The electronic structure of bi-nuclear mixed valent copper azacryptates derived from integrated advanced EPR and DFT calculations. *J. Am. Chem. Soc.*, [128]{.underline}, 2017--2029. 110. Berry, J.F.; Bill, E.; Neese, F.; Garcia-Serres, R.; Weyhermüller, T.; Wieghardt, K. (**2006**) Effect of N-Methylation of Macrocyclic Amine Ligands on the Spin State of Fe(III): A Tale of Two Fluoro Complexes. *Inorg. Chem.*, [45]{.underline}, 2027--2037. 111. Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; DeBeer-George, S.; Neese, F.; Wieghardt, K. (**2006**) The Molecular and Electronic Structure of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study. *Inorg. Chem.*, [45]{.underline}, 3499--3509. 112. Zhu, W.; Marr, A.C.; Wang, Q.; Neese, F.; Spencer, J.E.; Blake, A.J.; Cooke, P.A.; Wilson, C.; Schröder, M. (**2005**) Modulation of the Electronic Structure and the Ni-Fe Distance in Heterobimetallic Models for the Active Site in \[NiFe\]Hydrogenase: Is there a Ni-Fe Bond? *Proc. Natl. Acad. Sci. (USA)*, [102]{.underline}, 18280--18285. 113. Astashkin, A.V.; Neese, F.; Raitsimaring, A.M.; Cooney, J.J.A.; Bultman, E.; Enemark, J.H. (**2005**) Pulsed EPR investigation of systems modelling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-$^{17}$O in \[Mo$^{17}$O(SPh)$_{4}$\]$^{-}$, *J. Am. Chem. Soc.,* [127]{.underline}, 16713--16722. 114. Benisvy, L.; Bittl, R.; Bothe, E.; Garner, C.D.; McMaster, J.; Ross, S.; Teutloff, C.; Neese, F. (**2005**) Phenoxyl Radicals Hydrogen-Bonded to Imidazolium -- Analogues of Tyrosyl D$^\bullet$ of Photosystem II: High-Field EPR and DFT Studies. *Angew. Chem. Int. Ed.*, [44]{.underline}, 5314--5317. 115. Praneeth, V.K.K.; Neese, F.; Lehnert, N. (**2005**) Spin Density Distribution in Five- and Six-Coordinate Iron(II)-Porphyrin NO Complexes Evidenced by Magnetic Circular Dichroism Spectroscopy. *Inorg. Chem.*, [44]{.underline}, 2570--2572. 116. Sinnecker, S.; Neese, F.; Lubitz, W. (**2005**) Dimanganese Catalase -- Spectroscopic Parameters from Broken Symmetry Density Functional Theory of the Superoxidized Mn$^{\mathrm{III}}$/Mn$^{\mathrm{IV}}$ state, *J. Biol. Inorg. Chem.*, [10]{.underline}, 231--238. 117. Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyhermüller, T.; Wieghardt, K. (**2005**) Square Planar vs. Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate $\pi$ Radical Monoanions, *Inorg. Chem.*, [44]{.underline}, 3636--3656. 118. Mader-Cosper, M.; Neese, F.; Astashkin, A.V.; Carducci, M.A.; Raitsimring, A.M.; Enemark, J.H. (**2005**) Determination of the Magnitude and Orientation of the g-Tensors for *cis,trans*-(L-N$_{2}$S$_{2})$Mo$^{\mathrm{V}}$OX (X$=$Cl, SCH$_{2}$Ph) by Single Crystal EPR and Molecular Orbital Calculations, *Inorg. Chem.*, [44]{.underline}, 1290--1301. 119. Fouqeau, A.; Casida, M.E.; Lawson, L.M.; Hauser, A.; Neese, F. (**2005**) Comparison of Density Functionals for Energy and Structural Differences Between the High-\[$^{5}$T$_{2g}$: (t$_{2g}^{4})$(e$_{g}^{2})$\] and Low-\[$^{1}$A$_{1g}$: (t$_{2g}^{6})$(e$_{g}^{0})$\] Spin States of Iron(II) Coordination Compounds: II. Comparison of Results for More than Ten Modern Functionals with Ligand Field Theory and *Ab Initio* Results for Hexaquoferrous Dication, \[Fe(H$_{2}$O)$_{6}$\]$^{2+}$ and Hexaminoferrous Dication \[Fe(NH$_{3})_{6}$\]$^{2+}$, *J. Chem. Phys.*, [122]{.underline}, 044110. 120. Aliaga-Alcade, N.; DeBeer George, S.; Bill, E.; Wieghardt, K.; Neese, F. (**2005**) The Geometric and Electronic Structure of \[(Cyclam-acetato)Fe(N)\]$+$: a Genuine Iron(V) Species with Ground State Spin $S = 1/2$. *Angew. Chem. Int. Ed.*, [44]{.underline}, 2908--2912. 121. Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K. Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2004**) Molecular and Electronic Structure of Four- and Five-Coordinate Cobalt Complexes Containing Two $o$-Phenylendiamine- or Two $o$-Aminophenol-Type Ligands at Various Oxidation Levels: An Experimental, Density Functional and Correlated *ab initio* Study. *Chem. Eur. J.*, [11]{.underline}, 204--224. 122. Paine, T.; Bothe, W.; Bill, E.; Weyhermüller, T.; Slep, L.; Neese, F.; Chaudhuri, P. (**2004**) Nonoxo Vanadium(IV) and Vanadyl(V) Complexes with Mixed O,X,O-Donor Ligand (X $=$ S, Se, P, PO), *Inorg. Chem.*, [43]{.underline}, 7324--7338. 123. Baute, D.; Arieli, D.; Zimmermann, H.; Neese, F.; Weckhuysen, B.; Goldfarb, D. (**2004**) The Structure of Copper Histidine Complexes in Solution and in Zeolite Y: A Combined X- and W-Band Pulsed EPR/ENDOR and DFT Study, *J. Am. Chem. Soc.*, [126]{.underline}, 11733--11745. 124. Garcia Serres R.; Grapperhaus, C.A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2004**) Structural, Spectroscopic and Computational Study of an Octahedral, Non-heme FeNO$^{6,7,8}$ Series: \[Fe(NO)(cyclam-ac)\]$^{2+/1+/0}$, *J. Am. Chem. Soc.*, [126]{.underline}, 5138--5153. 125. Sinnecker, S.; Noodleman, L.; Neese, F.; Lubitz, W. (**2004**) Calculation of the EPR Parameters of a Mixed Valence Mn(III)/Mn(IV) Model Complex with Broken Symmetry Density Functional Theory. *J. Am. Chem. Soc.*, [126]{.underline}, 2613--2622. 126. Sinnecker, S.; Neese, F.; Lubitz, W. (**2004**) Benzosemichinone Solvent Interactions. A Density Functional Study of Electric and Magnetic Properties for Probing Hydrogen Bond Strengths and Geometries. *J. Am. Chem. Soc.*, [126]{.underline}, 3280--3290. 127. van Gastel, M.; Fichtner, C.; Neese, F.; Lubitz, W. (**2005**) EPR Experiments to Elucidate the Structure of the Ready and Unready States of the \[NiFe\] Hydrogenase of *Desulfovibrio vulgaris* Miyazaki F. *Biochem. Soc. Trans.*, [33]{.underline}, 7--11. 128. van Gastel, M.; Lassman, G.; Lubitz, W.; Neese, F. (**2004**) The unusual EPR parameters of the cysteine radical: a DFT and correlated *ab initio* study *J. Am. Chem. Soc.,* [126]{.underline}, 2237--2246. 129. Fouqueau, A.; Mer, S.; Casida, M.E.; Daku, L.M.L.; Hauser, A.; Mieva, T.; Neese, F. (**2004**) Comparison of Density Functionals for Energy and Structural Differences between the High \[$^{5}$T$_{2g}$: t$_{2g}^{4}$e$_{g}^{2}$\] and Low \[$^{1}$A$_{1g}$: t$_{2g}^{6}$\] Spin States of the Hexaquo-Ferrous Ion, \[Fe(H$_{2}$O)$_{6}$\]$^{2+}$, *J. Chem. Phys.*, [120]{.underline}, 9473--9486. 130. Slep, L.D.; Mijovilovich, A.; Meyer-Klaucke, W.; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. (**2003**) The Mixed-valent Fe$^{\mathrm{IV}}(\mu$-O)($\mu$-carboxylato)$_{2}$Fe$^{\mathrm{III}}$$^{3+}$ Core. *J. Am. Chem. Soc.*, [125]{.underline}, 15554--15570. 131. Herebian, D.; Wieghardt, K.; Neese, F. (**2003**) Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes. Correlated *Ab Initio* and Density Functional Investigation of \[Ni(L$^{\mathrm{ISQ}})_{2}$\] (L$^{\mathrm{ISQ}}=$3,5-di-tert-butyl-$o$diiminobenzosemquinone). *J. Am. Chem. Soc.*, [125]{.underline}, 10997--11005. 132. Herebian, D.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. (**2003**) The Molecular and Electronic Structures of Bis($o$-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), their Monocations and Anions, and their Dimeric Dications Containing Weak Metal-Metal Bonds. *J. Am. Chem. Soc.*, [125]{.underline}, 9116--9128. 133. Ghosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2003**) The non-Innocence of the Ligand Glyoxal-bis (2-mercaptoanil). The Electronic Structures of \[Fe(gma)\]$_{2}$, \[Fe(gma)(py)\]$^\bullet$py, \[Fe(gma)(CN)\]$^{1-/0}$, \[Fe(gma)I\], \[Fe(gma)(PR$_{3})_{n}$\] ($n=1,2$). Experimental and Theoretical Evidence for 'Excited State' Coordination. *J. Am. Chem. Soc.*, [125]{.underline}, 1293--1308. 134. Einsle, O.; Messerschmidt, A.; Huber, R.; Kroneck, P.M.H.; Neese, F. (**2002**) Mechanism of the Six Electron Reduction of Nitrite to Ammonia by Cytochrome $c$ Nitrite Reductase (CCNIR). *J. Am. Chem. Soc.*, [124]{.underline}, 11737--11745. 135. Sun, X.; Chun, H.; Hildenbrand, K.; Bothe, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2002**) $o$-Iminobenzosemiquinonato(1-) and $o$-Amidophenolato(2-) Complexes of Palladium(II) and Plantinum(II): A Combined Experimental and Density Functional Theoretical Study, *Inorg. Chem.*, [41]{.underline}, 4295--4303. 136. Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N.; Sellmann, D.; Wieghardt, K. (**2002**) Tuning the Electronic Structure of Octahedral Iron Complexes \[FeL(X)\] (L $=$ 1-alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclo-nonane, X $=$ Cl, CH$_{3}$O, CN, CO). The $S=1/2 \Leftrightarrow S=3/2$ Spin-Equilibrium of \[FeL$^{Pr}$(NO)\]. *Inorg. Chem.*, [41]{.underline}, 3444--3456. 137. Lehnert, N.; Neese, F.; Ho, R.Y.N.; Que Jr., L.; Solomon, E.I. (**2002**) Electronic Structure and Reactivity of Low-Spin Fe(III)-Hydroperoxo Complexes: Comparison to Activated Bleomycin. *J. Am. Chem. Soc.*, [124]{.underline}, 10810--10822. 138. Grapperhaus, C.A.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. (**2001**) Electronic and Geometric Structure and Spectroscopy of a High Valent Manganese(V) Nitrido Complex. An Experimental and DFT Study. *Inorg. Chem.*, [41]{.underline}, 4191--4198. 139. Neese, F., Solomon, E.I. (**1998**) Detailed Spectroscopic and Theoretical Studies on \[Fe(EDTA)(O$_{2})$\]$^{3-}$: the Electronic Structure of the Side-On Ferric Peroxide Bond and its Relevance to Reactivity. *J. Am. Chem. Soc.*, [120]{.underline}, 12829--12848. ## Reviews of interest 1. Atanasov, M.; Aravena, D.; Suturina, E.; Bill, E.; Maganas, D.; Neese, F. (**2015**) First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets, *Coord. Chem. Rev.*, [289]{.underline}, 177-214. 2. Neese, F.; Liakos, D. G.; Ye, S. F. (**2011**) Correlated Wavefunction Methods in Bioinorganic Chemistry, *J. Biol. Inorg. Chem,* [16]{.underline}, 821--829. 3. Neese, F.; Ames, W.; Christian, G.; Kampa, M.; Liakos, D. G.; Pantazis, D. A.; Roemelt, M.; Surawatanawong, P.; Ye, S. F. (**2010**) Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, and Magnetic Properties, *Adv. Inorg. Chem.*, [62]{.underline}, 301--349. 4. Orio, M.; Pantazis, D. A.; Neese, F. (**2009**) Density Functional Theory, *Photosynth. Res.*, [102]{.underline}, 443--453. 5. Neese, F. (**2009**), Density Functional Theory and EPR Spectroscopy: a guided tour. *EPR Newsletter*, [18]{.underline}(4), Pro & Contra section. 6. Neese, F. (**2009**) Prediction of Molecular Spectra and Molecular Properties with Density Functional Theory: from Fundamental Theory to Exchange Coupling. *Coord. Chem. Rev.*, [253]{.underline}, 526--563. 7. Neese, F. (**2009**) Spin Hamiltonian Parameters from First Principle Calculations: Theory and Application. In: Hanseon, G.; Berliner, L. (Eds.) *Biological Magnetic Resonance. Vol 28*, pp 175--232. 8. Ray, K.; Petrenko, T.; Wieghardt, K.; Neese, F. (**2007**) Joint Spectroscopic and Theoretical Investigations of Transition Metal Complexes Involving Non-Innocent Ligands. *Dalton Trans.*, 1552. (selected for cover picture) 9. Kirchner, B.; Wennmohs, F.; Ye, S.; Neese, F. (**2007**) Theoretical Bioinorganic Chemistry: Electronic Structure Makes a Difference, *Curr. Op. Chem. Biol.*, [11]{.underline}, 131--141. 10. Neese, F.; Petrenko, T.; Ganyushin, D.; Olbrich, G. (**2007**) Advanced Aspects of *ab initio* Theoretical Spectroscopy of Open-Shell Transition Metal Ions$.$ *Coord. Chem. Rev.*, [205]{.underline}, 288--327. 11. Ye, S.; Neese, F. (**2006**) Combined Quantum Chemical and Spectroscopic Studies on Transition Metal Complexes with Coordinating Radicals. *Chemtracts* (Special Volume on Computational Inorganic Chemistry), [19]{.underline}, 77--86. 12. Sinnecker, S.; Neese, F. (**2006**) Theoretical Bioinorganic Spectroscopy, Invited Chapter in the Series *Current Topics in Chemistry*, Editor M. Reiher, Springer, Heidelberg. 13. Neese, F. (**2006**) Quantum Chemical Approaches to Spin-Hamiltonian Parameters. *Specialist Periodical Reports on EPR Spectroscopy Vol. 20*, (Ed. B. Gilbert) Royal Scoiety Press. 14. Neese, F. (**2006**) A Critical Evaluation of DFT, including Time-Dependent DFT, Applied to Bioinorganic Chemistry. *J. Biol. Inorg. Chem.*, (commentary on invitation), [11]{.underline}, 702--711. 15. Neese, F.; Munzarova, M.L. (**2004**) Historical Aspects of EPR Parameter Calculations. In: Kaupp, M.; Bühl, M.; Malkin, V. (Eds) *Calculation of NMR and EPR Parameters. Theory and Applications*. Wiley-VCH, pp 21--32. 16. Neese, F. (**2004**) Zero-Field Splitting. In: Kaupp, M.; Bühl, M.; Malkin, V. (Eds) *Calculation of NMR and EPR Parameters. Theory and Applications*. Wiley-VCH, pp 541--564. 17. Neese, F. (**2004**) Application of EPR Parameter Calculations in Bioinorganic Chemistry. In: Kaupp, M.; Bühl, M.; Malkin, V. (Eds) *Calculation of NMR and EPR Parameters. Theory and Applications*. Wiley-VCH, pp 581--591. 18. Neese, F. (**2003**) Quantum Chemical Calculations of Spectroscopic Properties of Metalloproteins and Model Compounds: EPR and Mössbauer Properties. *Curr. Op. Chem. Biol.*, [7]{.underline}, 125--135. 19. Neese, F.; Solomon, E.I. (**2003**) Calculation and Interpretation of Spin-Hamiltonian Parameters in Transition Metal Complexes. Invited review, (Wiley series: Magnetoscience -- From Molecules to Materials edited by J.S. Miller and M. Drillon), Volume IV, p 345--466.