팔로우
Dmytro Bykov
Dmytro Bykov
ornl.gov의 이메일 확인됨
제목
인용
인용
연도
Activation of olefins via asymmetric Brønsted acid catalysis
N Tsuji, JL Kennemur, T Buyck, S Lee, S Prévost, PSJ Kaib, D Bykov, ...
Science 359 (6383), 1501-1505, 2018
1822018
ORCA: an ab initio DFT and semiempirical SCF-MO package
F Neese, F Wennmohs
University of Bonn, Bonn, Germany, 2007
174*2007
Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase: Insights from Density Functional Theory Studies
D Bykov, F Neese
Inorganic chemistry 54 (19), 9303-9316, 2015
742015
Indefinitely stable iron (IV) cage complexes formed in water by air oxidation
S Tomyn, SI Shylin, D Bykov, V Ksenofontov, E Gumienna-Kontecka, ...
Nature Communications 8 (1), 14099, 2017
732017
Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mössbauer and EPR spectroscopy
ME Pandelia, D Bykov, R Izsak, P Infossi, MT Giudici-Orticoni, E Bill, ...
Proceedings of the National Academy of Sciences 110 (2), 483-488, 2013
712013
Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
D Bykov, T Petrenko, R Izsák, S Kossmann, U Becker, E Valeev, F Neese
Molecular Physics 113 (13-14), 1961-1977, 2015
562015
The divide–expand–consolidate coupled cluster scheme
T Kjærgaard, P Baudin, D Bykov, K Kristensen, P Jørgensen
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (6), e1319, 2017
482017
Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study
D Bykov, F Neese
JBIC Journal of Biological Inorganic Chemistry 16, 417-430, 2011
482011
Reductive activation of the heme iron–nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study
D Bykov, F Neese
JBIC Journal of Biological Inorganic Chemistry 17, 741-760, 2012
422012
Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas aeruginosa cd1 Nitrite Reductase
M Radoul, D Bykov, S Rinaldo, F Cutruzzola, F Neese, D Goldfarb
Journal of the American Chemical Society 133 (9), 3043-3055, 2011
322011
Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study
D Bykov, M Plog, F Neese
JBIC Journal of Biological Inorganic Chemistry 19, 97-112, 2014
302014
The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient
D Bykov, K Kristensen, T Kjærgaard
The Journal of Chemical Physics 145 (2), 2016
272016
A local framework for calculating coupled cluster singles and doubles excitation energies (LoFEx-CCSD)
P Baudin, D Bykov, D Liakh, P Ettenhuber, K Kristensen
Molecular Physics 115 (17-18), 2135-2144, 2017
242017
The GPU‐enabled divide‐expand‐consolidate RI‐MP2 method (DEC‐RI‐MP2)
D Bykov, T Kjaergaard
Journal of Computational Chemistry 38 (4), 228-237, 2017
242017
An Ab initio, DFT and Semiempirical SCF-MO Package, Version 2.9
F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen
Mulheim an der Ruhr, Germany: Max Planck Institute for Bioinorganic Chemistry, 2012
242012
Hit expansion of a noncovalent SARS-CoV-2 main protease inhibitor
J Glaser, A Sedova, S Galanie, DW Kneller, RB Davidson, E Maradzike, ...
ACS Pharmacology & Translational Science 5 (4), 255-265, 2022
222022
Pre-exascale accelerated application development: The ORNL Summit experience
L Luo, TP Straatsma, LEA Suarez, R Broer, D Bykov, EF D'Azevedo, ...
IBM Journal of Research and Development 64 (3/4), 11: 1-11: 21, 2020
222020
Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires
T Kjærgaard, P Baudin, D Bykov, JJ Eriksen, P Ettenhuber, K Kristensen, ...
Computer Physics Communications 212, 152-160, 2017
202017
Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies
P Baudin, F Pawłowski, D Bykov, D Liakh, K Kristensen, J Olsen, ...
The Journal of chemical physics 150 (13), 2019
192019
Expanding manganese (IV) aqueous chemistry: unusually stable water-soluble hexahydrazide clathrochelate complexes
SI Shylin, JL Pogrebetsky, AO Husak, D Bykov, A Mokhir, F Hampel, ...
Chemical Communications 57 (84), 11060-11063, 2021
102021
현재 시스템이 작동되지 않습니다. 나중에 다시 시도해 주세요.
학술자료 1–20