Sergey V. Levchenko
Sergey V. Levchenko
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, Russia
E-mailová adresa ověřena na:
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
Big data of materials science: critical role of the descriptor
LM Ghiringhelli, J Vybiral, SV Levchenko, C Draxl, M Scheffler
Physical review letters 114 (10), 105503, 2015
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
SV Levchenko, AI Krylov
The Journal of chemical physics 120 (1), 175-185, 2004
Ni Single Atom Catalysts for CO2 Activation
MM Millet, G Algara-Siller, S Wrabetz, A Mazheika, F Girgsdies, ...
Journal of the American Chemical Society 141 (6), 2451-2461, 2019
A critical assessment of Li/MgO-based catalysts for the oxidative coupling of methane
S Arndt, G Laugel, S Levchenko, R Horn, M Baerns, M Scheffler, ...
Catalysis Reviews 53 (4), 424-514, 2011
Femtosecond multidimensional imaging of a molecular dissociation
O Geßner, AMD Lee, JP Shaffer, H Reisler, SV Levchenko, AI Krylov, ...
Science 311 (5758), 219-222, 2006
Beyond scaling relations for the description of catalytic materials
M Andersen, SV Levchenko, M Scheffler, K Reuter
Acs Catalysis 9 (4), 2752-2759, 2019
Many‐body dispersion interactions in molecular crystal polymorphism
N Marom, RA DiStasio Jr, V Atalla, S Levchenko, AM Reilly, ...
Angewandte Chemie International Edition 52 (26), 6629-6632, 2013
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
SV Levchenko, X Ren, J Wieferink, R Johanni, P Rinke, V Blum, ...
Computer Physics Communications 192, 60-69, 2015
Learning physical descriptors for materials science by compressed sensing
LM Ghiringhelli, J Vybiral, E Ahmetcik, R Ouyang, SV Levchenko, C Draxl, ...
New Journal of Physics 19 (2), 023017, 2017
Temperature‐dependent morphology, magnetic and optical properties of Li‐doped MgO
P Myrach, N Nilius, SV Levchenko, A Gonchar, T Risse, KP Dinse, ...
ChemCatChem 2 (7), 854-862, 2010
Concentration of vacancies at metal-oxide surfaces: Case study of MgO (100)
NA Richter, S Sicolo, SV Levchenko, J Sauer, M Scheffler
Physical review letters 111 (4), 045502, 2013
Discovery of quantitative electronic structure‐OER activity relationship in metal‐organic framework electrocatalysts using an integrated theoretical‐experimental approach
J Zhou, Z Han, X Wang, H Gai, Z Chen, T Guo, X Hou, L Xu, X Hu, ...
Advanced Functional Materials 31 (33), 2102066, 2021
Influence of Ferroelectric Polarization on the Equilibrium Stoichiometry<? format?> of Lithium Niobate (0001) Surfaces
SV Levchenko, AM Rappe
Physical review letters 100 (25), 256101, 2008
Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
ZK Han, D Sarker, R Ouyang, A Mazheika, Y Gao, SV Levchenko
Nature communications 12 (1), 1833, 2021
Step-flow growth in homoepitaxy of β-Ga2O3 (100)—The influence of the miscut direction and faceting
R Schewski, K Lion, A Fiedler, C Wouters, A Popp, SV Levchenko, ...
Apl Materials 7 (2), 2019
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
LM Ghiringhelli, C Carbogno, S Levchenko, F Mohamed, G Huhs, ...
npj computational materials 3 (1), 46, 2017
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
SV Levchenko, T Wang, AI Krylov
The Journal of chemical physics 122 (22), 2005
Stability and Metastability of Clusters in a Reactive Atmosphere: <?format ?>Theoretical Evidence for Unexpected Stoichiometries of
S Bhattacharya, SV Levchenko, LM Ghiringhelli, M Scheffler
Physical review letters 111 (13), 135501, 2013
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Články 1–20