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 | 3090 | 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 | 2975 | 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 | 921 | 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 | 359 | 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 | 326 | 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 | 279 | 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 | 215* | 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 | 204 | 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 | 194 | 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 | 184 | 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 | 148 | 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 | 142 | 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 | 141 | 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 | 140 | 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 | 136 | 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 | 117 | 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 | 109 | 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 | 104 | 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 | 101 | 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 | 93 | 2013 |