Frank Neese (F Neese)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 127

Top Venues

Inorganic chemistry

Journal of chemical theory and computation

Journal of the American Chemical Society

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Giovanni Bistoni, Ahmet Altun, Zikuan Wang, Frank Neese
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of chemical research 57 (9) (2024)
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The journal of physical chemistry. A (2024)
Golokesh Santra, Frank Neese, Dimitrios A Pantazis
Extensive reference set and refined computational protocol for calculations of 57 Fe Mössbauer parameters. Physical chemistry chemical physics : PCCP (2024)
Daniel Rütter, Maurice van Gastel, Markus Leutzsch, Nils Nöthling, Daniel SantaLucia, Frank Neese, Alois Fürstner
Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate Ligands. Structure and Electronic Character of an Unsymmetrical Dimolybdenum μ-Nitrido Complex Formed by Incomplete Nitrogen Atom Transfer. Inorganic chemistry 63 (18) (2024)
Derek B Rice, Deniz P Wong, Thomas Weyhermüller, Frank Neese, Serena DeBeer
The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity. Science advances 10 (26) (2024)
Giovanni Bistoni, Ahmet Altun, Zikuan Wang, Frank Neese
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of chemical research 57 (9) (2024)
Giuseppe Lococciolo, Sandeep Kumar Gupta, Sebastian Dechert, Serhiy Demeshko, Carole Duboc, Mihail Atanasov, Frank Neese, Franc Meyer
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO 4 } Motif. Inorganic chemistry 63 (12) (2024)
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The journal of physical chemistry. A 128 (25) (2024)
Daniel Rütter, Maurice van Gastel, Markus Leutzsch, Nils Nöthling, Daniel SantaLucia, Frank Neese, Alois Fürstner
Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate Ligands. Structure and Electronic Character of an Unsymmetrical Dimolybdenum μ-Nitrido Complex Formed by Incomplete Nitrogen Atom Transfer. Inorganic chemistry (2024)
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The journal of physical chemistry. A 128 (25) (2024)
Giuseppe Lococciolo, Sandeep Kumar Gupta, Sebastian Dechert, Serhiy Demeshko, Carole Duboc, Mihail Atanasov, Frank Neese, Franc Meyer
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO 4 } Motif. Inorganic chemistry 63 (12) (2024)
Giovanni Bistoni, Ahmet Altun, Zikuan Wang, Frank Neese
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of chemical research 57 (9) (2024)
Giuseppe Lococciolo, Sandeep Kumar Gupta, Sebastian Dechert, Serhiy Demeshko, Carole Duboc, Mihail Atanasov, Frank Neese, Franc Meyer
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO 4 } Motif. Inorganic chemistry (2024)
Marvin H Lechner, Anastasios Papadopoulos, Kantharuban Sivalingam, Alexander A Auer, Axel Koslowski, Ute Becker, Frank Wennmohs, Frank Neese
Code generation in ORCA: progress, efficiency and tight integration. Physical chemistry chemical physics : PCCP 26 (21) (2024)
Giuseppe Lococciolo, Sandeep Kumar Gupta, Sebastian Dechert, Serhiy Demeshko, Carole Duboc, Mihail Atanasov, Frank Neese, Franc Meyer
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO 4 } Motif. Inorganic chemistry 63 (12) (2024)
Javier Mateos, Tim Schulte, Deepak Behera, Markus Leutzsch, Ahmet Altun, Takuma Sato, Felix Waldbach, Alexander Schnegg, Frank Neese, Tobias Ritter
Nitrate reduction enables safer aryldiazonium chemistry. Science (New York, N.Y.) 384 (6694) (2024)
Daniel Rütter, Maurice van Gastel, Markus Leutzsch, Nils Nöthling, Daniel SantaLucia, Frank Neese, Alois Fürstner
Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate Ligands. Structure and Electronic Character of an Unsymmetrical Dimolybdenum μ-Nitrido Complex Formed by Incomplete Nitrogen Atom Transfer. Inorganic chemistry 63 (18) (2024)
Derek B Rice, Deniz P Wong, Thomas Weyhermüller, Frank Neese, Serena DeBeer
The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity. Science advances 10 (26) (2024)
Giovanni Bistoni, Ahmet Altun, Zikuan Wang, Frank Neese
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of chemical research (2024)
Tiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank Neese
Restricted Open-Shell Hartree-Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The journal of physical chemistry. A 128 (25) (2024)
Marvin H Lechner, Anastasios Papadopoulos, Kantharuban Sivalingam, Alexander A Auer, Axel Koslowski, Ute Becker, Frank Wennmohs, Frank Neese
Code generation in ORCA: progress, efficiency and tight integration. Physical chemistry chemical physics : PCCP (2024)
Daniel Rütter, Maurice van Gastel, Markus Leutzsch, Nils Nöthling, Daniel SantaLucia, Frank Neese, Alois Fürstner
Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate Ligands. Structure and Electronic Character of an Unsymmetrical Dimolybdenum μ-Nitrido Complex Formed by Incomplete Nitrogen Atom Transfer. Inorganic chemistry 63 (18) (2024)
Van Anh Tran, Markus Teucher, Laura Galazzo, Bikramjit Sharma, Tim Pongratz, Stefan M Kast, Dominik Marx, Enrica Bordignon, Alexander Schnegg, Frank Neese
Dissecting the Molecular Origin of g -Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory. The journal of physical chemistry. A (2023)
Robert Izsak, Aleksei V Ivanov, Nick S Blunt, Nicole Holzmann, Frank Neese
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of chemical theory and computation (2023)
Kaipeng Hou, Jonas Börgel, Henry Z H Jiang, Daniel J SantaLucia, Hyunchul Kwon, Hao Zhuang, Khetpakorn Chakarawet, Rachel C Rohde, Jordan W Taylor, Chaochao Dun, Maria V Paley, Ari B Turkiewicz, Jesse G Park, Haiyan Mao, Ziting Zhu, E Ercan Alp, Jiyong Zhao, Michael Y Hu, Barbara Lavina, Sergey Peredkov, Xudong Lv, Julia Oktawiec, Katie R Meihaus, Dimitrios A Pantazis, Marco Vandone, Valentina Colombo, Eckhard Bill, Jeffrey J Urban, R David Britt, Fernande Grandjean, Gary J Long, Serena DeBeer, Frank Neese, Jeffrey A Reimer, Jeffrey R Long
Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal-organic framework. Science (New York, N.Y.) 382 (6670) (2023)
Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society (2023)
Ahmet Altun, Christoph Riplinger, Frank Neese, Giovanni Bistoni
Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of chemical theory and computation (2023)
Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 145 (19) (2023)
Sandeep Kumar Gupta, Shashank Vittal Rao, Serhiy Demeshko, Sebastian Dechert, Eckhard Bill, Mihail Atanasov, Frank Neese, Franc Meyer
Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental and ab initio ligand field analyses of correlations between dihedral angles and magnetic anisotropy. Chemical science 14 (23) (2023)
Nicolás Foglia, Bernardo de Souza, Dimitrios Maganas, Frank Neese
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of chemical physics 158 (15) (2023)
Kelsi R Hall, Chris Joseph, Iván Ayuso-Fernández, Ashish Tamhankar, Lukas Rieder, Rannei Skaali, Ole Golten, Frank Neese, Åsmund Kjendseth Røhr, Sergio Augusto Venturinelli Jannuzzi, Serena DeBeer, Vincent G H Eijsink, Morten Sørlie
A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society (2023)
Maria Chrysina, Maria Drosou, Rebeca G Castillo, Michael Reus, Frank Neese, Vera Krewald, Dimitrios A Pantazis, Serena DeBeer
Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy. Journal of the American Chemical Society (2023)
Yuqi Wang, Yang Guo, Frank Neese, Edward F Valeev, Wei Li, Shu-Hua Li
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of chemical theory and computation (2023)
Hagen Neugebauer, Peter Pinski, Stefan Grimme, Frank Neese, Markus Bursch
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of chemical theory and computation (2023)
Sinjini Bhattacharjee, Frank Neese, Dimitrios A Pantazis
Triplet states in the reaction center of Photosystem II. Chemical science 14 (35) (2023)
Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 145 (19) (2023)
Yang Guo, Fabijan Pavošević, Kantharuban Sivalingam, Ute Becker, Edward F Valeev, Frank Neese
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of chemical physics 158 (12) (2023)
Zikuan Wang, Frank Neese
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of chemical physics 158 (18) (2023)
Maria Drosou, Gerard Comas-Vilà, Frank Neese, Pedro Salvador, Dimitrios A Pantazis
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 145 (19) (2023)
Yue Pang, Nils Nöthling, Markus Leutzsch, Liqun Kang, Eckhard Bill, Maurice van Gastel, Edward J Reijerse, Richard Goddard, Lucas Wagner, Daniel J SantaLucia, Serena DeBeer, Frank Neese, Josep Cornella
Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response. Science (New York, N.Y.) (2023)
Kamil Kotrle, Mihail Atanasov, Frank Neese, Radovan Herchel
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic chemistry (2023)
Ruth Weller, Mihail Atanasov, Serhiy Demeshko, Ting-Yi Chen, Ivan Mohelsky, Eckhard Bill, Milan Orlita, Franc Meyer, Frank Neese, C Gunnar Werncke
On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic chemistry (2023)
Ruth Weller, Mihail Atanasov, Serhiy Demeshko, Ting-Yi Chen, Ivan Mohelsky, Eckhard Bill, Milan Orlita, Franc Meyer, Frank Neese, C Gunnar Werncke
On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic chemistry 62 (7) (2023)
Nicolás Foglia, Bernardo de Souza, Dimitrios Maganas, Frank Neese
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of chemical physics 158 (15) (2023)
Nicolás Foglia, Bernardo de Souza, Dimitrios Maganas, Frank Neese
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of chemical physics 158 (15) (2023)
Ahmet Altun, Frank Neese, Giovanni Bistoni
Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies. Journal of chemical theory and computation 18 (4) (2022)
Sinjini Bhattacharjee, Miho Isegawa, Miquel Garcia-Ratés, Frank Neese, Dimitrios A Pantazis
Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches. Journal of chemical theory and computation 18 (3) (2022)
Sayanti Chatterjee, Ingolf Harden, Giovanni Bistoni, Rebeca G Castillo, Sonia Chabbra, Maurice van Gastel, Alexander Schnegg, Eckhard Bill, James A Birrell, Bill Morandi, Frank Neese, Serena DeBeer
A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N-O Reagent as the "Amino" Source and "Oxidant". Journal of the American Chemical Society 144 (6) (2022)
Robert Izsak, Christoph Riplinger, Nick S Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf
Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of computational chemistry (2022)
Rami Shafei, Dimitrios Maganas, Philipp Jean Strobel, Peter J Schmidt, Wolfgang Schnick, Frank Neese
Electronic and Optical Properties of Eu 2+ -Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective. Journal of the American Chemical Society 144 (18) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Mihail Atanasov, Nico Spiller, Frank Neese
Magnetic exchange and valence delocalization in a mixed valence [Fe 2+ Fe 3+ Te 2 ] + complex: insights from theory and interpretations of magnetic and spectroscopic data. Physical chemistry chemical physics : PCCP 24 (35) (2022)
Frank Neese
The SHARK integral generation and digestion system. Journal of computational chemistry (2022)
Yuqi Wang, Zhigang Ni, Frank Neese, Wei Li, Yang Guo, Shu-Hua Li
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. Journal of chemical theory and computation 18 (11) (2022)
Duncan H Moseley, Zhiming Liu, Alexandria N Bone, Shelby E Stavretis, Saurabh Kumar Singh, Mihail Atanasov, Zhengguang Lu, Mykhaylo Ozerov, Komalavalli Thirunavukkuarasu, Yongqiang Cheng, Luke L Daemen, Daphné Lubert-Perquel, Dmitry Smirnov, Frank Neese, A J Ramirez-Cuesta, Stephen Hill, Kim R Dunbar, Zi-Ling Ben Xue
Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh 3 ) 2 I 2 . Inorganic chemistry 61 (43) (2022)
Ingolf Harden, Frank Neese, Giovanni Bistoni
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalysts. Chemical science 13 (30) (2022)
Nico Spiller, Ragnar Bjornsson, Serena DeBeer, Frank Neese
Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic chemistry 60 (23) (2021)
Maxime Tarrago, Christina Römelt, Joscha Nehrkorn, Alexander Schnegg, Frank Neese, Eckhard Bill, Shengfa Ye
Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin. Inorganic chemistry 60 (7) (2021)
Vijay Gopal Chilkuri, Frank Neese
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of chemical theory and computation 17 (5) (2021)
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center. Journal of chemical theory and computation 17 (3) (2021)
Hanna H Cramer, Shengfa Ye, Frank Neese, Christophe Werlé, Walter Leitner
Cobalt-Catalyzed Hydrosilylation of Carbon Dioxide to the Formic Acid, Formaldehyde, and Methanol Level-How to Control the Catalytic Network? JACS Au 1 (11) (2021)
Miquel Garcia-Ratés, Ute Becker, Frank Neese
Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory. Journal of computational chemistry 42 (27) (2021)
Ahmet Altun, Miquel Garcia-Ratés, Frank Neese, Giovanni Bistoni
Unveiling the complex pattern of intermolecular interactions responsible for the stability of the DNA duplex. Chemical science 12 (38) (2021)
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes. Chemical science 12 (12) (2021)
Enrico Ravera, Lucia Gigli, Barbara Czarniecki, Lucas Lang, Rainer Kümmerle, Giacomo Parigi, Mario Piccioli, Frank Neese, Claudio Luchinat
A Quantum Chemistry View on Two Archetypical Paramagnetic Pentacoordinate Nickel(II) Complexes Offers a Fresh Look on Their NMR Spectra. Inorganic chemistry 60 (3) (2021)
Bikramjit Sharma, Van Anh Tran, Tim Pongratz, Laura Galazzo, Irina Zhurko, Enrica Bordignon, Stefan M Kast, Frank Neese, Dominik Marx
A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. Journal of chemical theory and computation 17 (10) (2021)
Mihail Atanasov, Emiliana-Laura Andreici Eftimie, Nicolae M Avram, Mikhail G Brik, Frank Neese
First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr 3+ Ions in Emeralds. Inorganic chemistry 61 (1) (2021)
Christine E Schulz, Maurice van Gastel, Dimitrios A Pantazis, Frank Neese
Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin. Inorganic chemistry 60 (10) (2021)
Khetpakorn Chakarawet, Mihail Atanasov, John E Ellis, Wayne W Lukens, Victor G Young, Ruchira Chatterjee, Frank Neese, Jeffrey R Long
Effect of Spin-Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. Inorganic chemistry 60 (23) (2021)
Vilhjálmur Ásgeirsson, Benedikt Orri Birgisson, Ragnar Bjornsson, Ute Becker, Frank Neese, Christoph Riplinger, Hannes Jónsson
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of chemical theory and computation 17 (8) (2021)
Zhigang Ni, Yang Guo, Frank Neese, Wei Li, Shu-Hua Li
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of chemical theory and computation 17 (2) (2021)
Christine E Schulz, Rebeca G Castillo, Dimitrios A Pantazis, Serena DeBeer, Frank Neese
Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society 143 (17) (2021)
Ahmet Altun, Soumen Ghosh, Christoph Riplinger, Frank Neese, Giovanni Bistoni
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations. The journal of physical chemistry. A 125 (45) (2021)
Christiane Stoll, Mihail Atanasov, Jascha Bandemehr, Frank Neese, Clemens Pietzonka, Florian Kraus, Antti J Karttunen, Markus Seibald, Gunter Heymann, Hubert Huppertz
Coexistence of Two Different Distorted Octahedral [MnF6 ]3- Sites in K3 [MnF6 ]: Manifestation in Spectroscopy and Magnetism. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (38) (2021)
Soumen Ghosh, Frank Neese, Robert Izsak, Giovanni Bistoni
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of chemical theory and computation 17 (6) (2021)
Yang Guo, Christoph Riplinger, Dimitrios G Liakos, Ute Becker, Masaaki Saitow, Frank Neese
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]. The Journal of chemical physics 152 (2) (2020)
Lucas Lang, Mihail Atanasov, Frank Neese
Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The journal of physical chemistry. A 124 (5) (2020)
Lucas Lang, Enrico Ravera, Giacomo Parigi, Claudio Luchinat, Frank Neese
Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The journal of physical chemistry letters 11 (20) (2020)
Diana Yepes, Frank Neese, Benjamin List, Giovanni Bistoni
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. Journal of the American Chemical Society 142 (7) (2020)
Khetpakorn Chakarawet, Mihail Atanasov, Jonathan Marbey, Philip C Bunting, Frank Neese, Stephen Hill, Jeffrey R Long
Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society 142 (45) (2020)
Julian D Rolfes, Maurice van Gastel, Frank Neese
Where Is the Fluoro Wall?: A Quantum Chemical Investigation. Inorganic chemistry 59 (2) (2020)
Julius Hillenbrand, Maurice van Gastel, Eckhard Bill, Frank Neese, Alois Fürstner
Isolation of a Homoleptic Non-oxo Mo(V) Alkoxide Complex: Synthesis, Structure, and Electronic Properties of Penta-tert-Butoxymolybdenum. Journal of the American Chemical Society 142 (38) (2020)
Hannes C Gottschalk, Anja Poblotzki, Mariyam Fatima, Daniel A Obenchain, Cristóbal Pérez, Jens Antony, Alexander A Auer, Leonardo Baptista, David M Benoit, Giovanni Bistoni, Fabian Bohle, Rahma Dahmani, Dzmitry Firaha, Stefan Grimme, Andreas Hansen, Michael E Harding, Majdi Hochlaf, Christof Holzer, Georg Jansen, Willem Klopper, Wassja A Kopp, Małgorzata Krasowska, Leif C Kröger, Kai Leonhard, Muneerah Mogren Al-Mogren, Halima Mouhib, Frank Neese, Max N Pereira, Muthuramalingam Prakash, Inga S Ulusoy, Ricardo A Mata, Martin A Suhm, Melanie Schnell
The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of chemical physics 152 (16) (2020)
Benedikt M Flöser, Yang Guo, Christoph Riplinger, Felix Tuczek, Frank Neese
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of chemical theory and computation 16 (4) (2020)
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 142 (42) (2020)
Julie Jung, Sascha T Löffler, Jan Langmann, Frank W Heinemann, Eckhard Bill, Giovanni Bistoni, Wolfgang Scherer, Mihail Atanasov, Karsten Meyer, Frank Neese
Dispersion Forces Drive the Formation of Uranium-Alkane Adducts. Journal of the American Chemical Society 142 (4) (2020)
Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, Alexander A Auer, Frank Neese
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of chemical theory and computation 16 (11) (2020)
Yiannis Sanakis, Jurek Krzystek, Dimitrios Maganas, Alexios Grigoropoulos, Eleftherios Ferentinos, Marios G Kostakis, Vasiliki Petroulea, Michael Pissas, Komalavalli Thirunavukkuarasu, Wolfgang Wernsdorfer, Frank Neese, Panayotis Kyritsis
Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation. Inorganic chemistry 59 (18) (2020)
Ahmet Altun, Frank Neese, Giovanni Bistoni
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of chemical theory and computation 16 (10) (2020)
Lucas Lang, Kantharuban Sivalingam, Frank Neese
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. The Journal of chemical physics 152 (1) (2020)
Megan S Lazorski, Igor Schapiro, Ross S Gaddie, Ammon P Lehnig, Mihail Atanasov, Frank Neese, Ulrich E Steiner, C Michael Elliott
Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies. Chemical science 11 (21) (2020)
Franc Meyer, Frank Neese
Impact of Modern Spectroscopy in Inorganic Chemistry. Inorganic chemistry 59 (19) (2020)
Frank Neese, Frank Wennmohs, Ute Becker, Christoph Riplinger
The ORCA quantum chemistry program package. The Journal of chemical physics 152 (22) (2020)
Anne-Christine Schulz, Stefan Frielingsdorf, Phillip Pommerening, Lars Lauterbach, Giovanni Bistoni, Frank Neese, Martin Oestreich, Oliver Lenz
Formyltetrahydrofolate Decarbonylase Synthesizes the Active Site CO Ligand of O2-Tolerant [NiFe] Hydrogenase. Journal of the American Chemical Society 142 (3) (2020)
Dimitrios Maganas, Joanna K Kowalska, Casey Van Stappen, Serena DeBeer, Frank Neese
Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes. The Journal of chemical physics 152 (11) (2020)
Abhishek Sirohiwal, Romain Berraud-Pache, Frank Neese, Robert Izsak, Dimitrios A Pantazis
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The journal of physical chemistry. B 124 (40) (2020)
Ahmet Altun, Masaaki Saitow, Frank Neese, Giovanni Bistoni
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of chemical theory and computation 15 (3) (2019)
Anneke Dittmer, Robert Izsak, Frank Neese, Dimitrios Maganas
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic chemistry 58 (14) (2019)
Sabrina I Kalläne, Anselm W Hahn, Thomas Weyhermüller, Eckhard Bill, Frank Neese, Serena DeBeer, Maurice van Gastel
Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic chemistry 58 (8) (2019)
Abhishek Sirohiwal, Frank Neese, Dimitrios A Pantazis
Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society 141 (7) (2019)

Frank Neese.css-eqlu8i{font-size:small;padding-left:4px;} (F Neese)

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Frank Neese (F Neese)