Dmytro Bykov
Dmytro Bykov
Verified email at ornl.gov
Title
Cited by
Cited by
Year
ORCA: an ab initio DFT and semiempirical SCF-MO package
F Neese
University of Bonn, Bonn, Germany, 2007
121*2007
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
502013
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
472018
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 (3), 417-430, 2011
352011
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
332015
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
282015
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 (5), 741-760, 2012
262012
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
202011
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
182017
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), 1-9, 2017
142017
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), 024106, 2016
142016
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 (1), 97-112, 2014
112014
Iron (II) isothiocyanate complexes with substituted pyrazines: Experimental and theoretical views on their electronic structure
SI Shylin, IA Gural’skiy, D Bykov, S Demeshko, S Dechert, F Meyer, ...
Polyhedron 87, 147-155, 2015
102015
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
92017
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
82017
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), 134110, 2019
52019
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
42017
Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases
ME Pandelia, D Bykov, R Izsak, P Infossi, MT Giudici-Orticoni, E Bill, ...
Proceedings of the National Academy of Sciences 110 (28), E2539-E2539, 2013
32013
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, 2020
12020
Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal–Organic Framework
AL Barnes, D Bykov, DI Lyakh, TP Straatsma
The Journal of Physical Chemistry A 123 (40), 8734-8743, 2019
12019
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Articles 1–20