Frank Neese | Scholar Profiles and Rankings

Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
Patents
NIH/NSF

Add Delete
Restricted Open-Shell Hartree–Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings (journal article) Leyser da Costa Gouveia, Tiago \| Maganas, Dimitrios \| Neese, Frank The Journal of Physical Chemistry A, volume 128, issue 25, pages 5041-5053 (2024). 10.1021/acs.jpca.4c00688 Cite \| Source
Code generation in ORCA: progress, efficiency and tight integration (journal article) Lechner, Marvin H. \| Papadopoulos, Anastasios \| Sivalingam, Kantharuban \| Auer, Alexander A. \| Koslowski, Axel \| Becker, Ute \| Wennmohs, Frank \| Neese, Frank Physical Chemistry Chemical Physics, volume 26, issue 21, pages 15205-15220 (2024). 10.1039/D4CP00444B Cite \| Source
Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies (journal article) Bistoni, Giovanni \| Altun, Ahmet \| Wang, Zikuan \| Neese, Frank Accounts of Chemical Research, volume 57, issue 9, pages 1411-1420 (2024). 10.1021/acs.accounts.4c00085 Cite \| Source
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 (journal article) Rütter, Daniel \| van Gastel, Maurice \| Leutzsch, Markus \| Nöthling, Nils \| SantaLucia, Daniel \| Neese, Frank \| Fürstner, Alois Inorganic Chemistry, volume 63, issue 18, pages 8376-8389 (2024). 10.1021/acs.inorgchem.4c00762 Cite \| Source
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO4 } Motif (journal article) Lococciolo, Giuseppe \| Gupta, Sandeep K. \| Dechert, Sebastian \| Demeshko, Serhiy \| Duboc, Carole \| Atanasov, Mihail \| Neese, Frank \| Meyer, Franc Inorganic Chemistry, volume 63, issue 12, pages 5652-5663 (2024). 10.1021/acs.inorgchem.4c00054 Cited by (4) \| Cite \| Source
A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+ -doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor (journal article) Shafei, Rami \| Strobel, Philipp Jean \| Schmidt, Peter J. \| Maganas, Dimitrios \| Schnick, Wolfgang \| Neese, Frank Physical Chemistry Chemical Physics, volume 26, issue 7, pages 6277-6291 (2024). 10.1039/D3CP06039J Cited by (2) \| Cite \| Source
Valence-to-Core X-Ray Emission Spectroscopy of Transition Metal Tetrahalides: Mechanisms Governing Intensities (journal article) Römelt, Christina \| Peredkov, Sergey \| Neese, Frank \| Roemelt, Michael \| DeBeer, Serena Physical Chemistry Chemical Physics (2024). 10.1039/D4CP00967C Cite \| Source
Nachruf: Hans‐Herbert Schmidtke (journal article) Atanasov, Mihail \| Neese, Frank Nachrichten aus der Chemie, volume 72, issue 1, pages 78-78 (2024). 10.1002/nadc.20244140764 Cite \| Source
Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy (journal article) Chrysina, Maria \| Drosou, Maria \| Castillo, Rebeca G. \| Reus, Michael \| Neese, Frank \| Krewald, Vera \| Pantazis, Dimitrios A. \| DeBeer, Serena Journal of the American Chemical Society, volume 145, issue 47, pages 25579-25594 (2023). 10.1021/jacs.3c06046 Cited by (6) \| Cite \| Source
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules (journal article) Wang, Yuqi \| Guo, Yang \| Neese, Frank \| Valeev, Edward F. \| Li, Wei \| Li, Shuhua Journal of Chemical Theory and Computation, volume 19, issue 22, pages 8076-8089 (2023). 10.1021/acs.jctc.3c00627 Cited by (1) \| Cite \| Source
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT (journal article) Neugebauer, Hagen \| Pinski, Peter \| Grimme, Stefan \| Neese, Frank \| Bursch, Markus Journal of Chemical Theory and Computation, volume 19, issue 21, pages 7695-7703 (2023). 10.1021/acs.jctc.3c00896 Cited by (4) \| Cite \| Source
Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues (journal article) Kotrle, Kamil \| Atanasov, Mihail \| Neese, Frank \| Herchel, Radovan Inorganic Chemistry, volume 62, issue 42, pages 17499-17509 (2023). 10.1021/acs.inorgchem.3c02916 Cited by (3) \| Cite \| Source
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions (journal article) Harden, Ingolf \| Neese, Frank \| Bistoni, Giovanni Chemical Science, volume 14, issue 38, pages 10580-10590 (2023). 10.1039/D3SC03769J Cited by (1) \| Cite \| Source
Triplet states in the reaction center of Photosystem II (journal article) Bhattacharjee, Sinjini \| Neese, Frank \| Pantazis, Dimitrios A. Chemical Science, volume 14, issue 35, pages 9503-9516 (2023). 10.1039/D3SC02985A Cited by (2) \| Cite \| Source
A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases (journal article) Hall, Kelsi R. \| Joseph, Chris \| Ayuso-Fernández, Iván \| Tamhankar, Ashish \| Rieder, Lukas \| Skaali, Rannei \| Golten, Ole \| Neese, Frank \| Røhr, Åsmund K. \| Jannuzzi, Sergio A. V. \| ... \| Sørlie, Morten Journal of the American Chemical Society, volume 145, issue 34, pages 18888-18903 (2023). 10.1021/jacs.3c05342 Cited by (9) \| Cite \| Source
Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes (journal article) Shafei, Rami \| Hamano, Ai \| Gourlaouen, Christophe \| Maganas, Dimitrios \| Takano, Keiko \| Daniel, Chantal \| Neese, Frank The Journal of Chemical Physics, volume 159, issue 8 (2023). 10.1063/5.0153742 Cited by (1) \| Cite \| Source
Dissecting the Molecular Origin of g -Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory (journal article) Tran, Van Anh \| Teucher, Markus \| Galazzo, Laura \| Sharma, Bikramjit \| Pongratz, Tim \| Kast, Stefan M. \| Marx, Dominik \| Bordignon, Enrica \| Schnegg, Alexander \| Neese, Frank The Journal of Physical Chemistry A, volume 127, issue 31, pages 6447-6466 (2023). 10.1021/acs.jpca.3c02879 Cited by (3) \| Cite \| Source
Air-stable four-coordinate cobalt( ii ) single-ion magnets: experimental and ab initio ligand field analyses of correlations between dihedral angles and magnetic anisotropy (journal article) Gupta, Sandeep K. \| Rao, Shashank V. \| Demeshko, Serhiy \| Dechert, Sebastian \| Bill, Eckhard \| Atanasov, Mihail \| Neese, Frank \| Meyer, Franc Chemical Science, volume 14, issue 23, pages 6355-6374 (2023). 10.1039/D3SC00813D Cited by (13) \| Cite \| Source
Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response (journal article) Pang, Yue \| Nöthling, Nils \| Leutzsch, Markus \| Kang, Liqun \| Bill, Eckhard \| van Gastel, Maurice \| Reijerse, Edward \| Goddard, Richard \| Wagner, Lucas \| SantaLucia, Daniel \| ... \| Cornella, Josep Science, volume 380, issue 6649, pages 1043-1048 (2023). 10.1126/science.adg2833 Cited by (28) \| Cite \| Source
Exchange Interactions and Magnetic Properties of a Molecular Mn18 ‐Ring Complex (journal article) Bandemehr, Jascha \| Atanasov, Mihail \| Vittal Rao, Shashank \| Neese, Frank \| Pietzonka, Clemens \| Ivlev, Sergei I. \| Kraus, Florian Chemistry – A European Journal, volume 29, issue 30 (2023). 10.1002/chem.202203449 Cite \| Source

Title	Investigators	Year	Cost	Agency
MULTI-EDGE X-RAY ABSORPTION SPECTROSCOPIC STUDIES OF TRANSITION METAL DITHIOLENE	Neese, Frank	2008	$1,330	NATIONAL CENTER FOR RESEARCH RESOURCES
MULTI-EDGE X-RAY ABSORPTION SPECTROSCOPIC STUDIES OF TRANSITION METAL DITHIOLENE	Neese, Frank	2007	$2,976	NATIONAL CENTER FOR RESEARCH RESOURCES
MULTI-EDGE X-RAY ABSORPTION SPECTROSCOPIC STUDIES OF TRANSITION METAL DITHIOLENE	Neese, Frank	2006	$3,222	NATIONAL CENTER FOR RESEARCH RESOURCES