| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 253 | 2020 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 218 | 2020 |
| Quantum computer systems for scientific discovery Y Alexeev, D Bacon, KR Brown, R Calderbank, LD Carr, FT Chong, ... PRX Quantum 2 (1), 017001, 2021 | 135 | 2021 |
| GAMESS as a free quantum-mechanical platform for drug research Y Alexeev, M P Mazanetz, O Ichihara, D G Fedorov Current topics in medicinal chemistry 12 (18), 2013-2033, 2012 | 106 | 2012 |
| Geometry optimization of the active site of a large system with the fragment molecular orbital method DG Fedorov, Y Alexeev, K Kitaura The Journal of Physical Chemistry Letters 2 (4), 282-288, 2011 | 70 | 2011 |
| Use cases of lossy compression for floating-point data in scientific data sets F Cappello, S Di, S Li, X Liang, AM Gok, D Tao, CH Yoon, XC Wu, ... The International Journal of High Performance Computing Applications 33 (6 …, 2019 | 65 | 2019 |
| Full-state quantum circuit simulation by using data compression XC Wu, S Di, EM Dasgupta, F Cappello, H Finkel, Y Alexeev, FT Chong Proceedings of the International Conference for High Performance Computing …, 2019 | 60 | 2019 |
| Potent inhibition of VEGFR‐2 activation by tight binding of green tea epigallocatechin gallate and apple procyanidins to VEGF: Relevance to angiogenesis CWA Moyle, AB Cerezo, MS Winterbone, WJ Hollands, Y Alexeev, ... Molecular nutrition & food research 59 (3), 401-412, 2015 | 57 | 2015 |
| Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations Y Alexeev, TL Windus, CG Zhan, DA Dixon International journal of quantum chemistry 102 (5), 775-784, 2005 | 55 | 2005 |
| Pi release from myosin: a simulation analysis of possible pathways M Cecchini, Y Alexeev, M Karplus Structure 18 (4), 458-470, 2010 | 51 | 2010 |
| Learning to optimize variational quantum circuits to solve combinatorial problems S Khairy, R Shaydulin, L Cincio, Y Alexeev, P Balaprakash Proceedings of the AAAI conference on artificial intelligence 34 (03), 2367-2375, 2020 | 49 | 2020 |
| Component‐based integration of chemistry and optimization software JP Kenny, SJ Benson, Y Alexeev, J Sarich, CL Janssen, LC McInnes, ... Journal of Computational Chemistry 25 (14), 1717-1725, 2004 | 46 | 2004 |
| The structural characteristics of nonspecific lipid transfer proteins explain their resistance to gastroduodenal proteolysis R Wijesinha-Bettoni, Y Alexeev, P Johnson, J Marsh, AI Sancho, ... Biochemistry 49 (10), 2130-2139, 2010 | 45 | 2010 |
| Effective ion mobility calculations for macromolecules by scattering on electron clouds Y Alexeev, DG Fedorov, AA Shvartsburg The Journal of Physical Chemistry A 118 (34), 6763-6772, 2014 | 43 | 2014 |
| Responsiveness of the major birch allergen Bet v 1 scaffold to the gastric environment: Impact on structure and allergenic activity AI Sancho, A Wangorsch, BM Jensen, A Watson, Y Alexeev, PE Johnson, ... Molecular nutrition & food research, 2011 | 43 | 2011 |
| The parallel implementation of a full configuration interaction program Z Gan, Y Alexeev, MS Gordon, RA Kendall The Journal of chemical physics 119 (1), 47-59, 2003 | 43 | 2003 |
| The distributed data SCF Y Alexeev, RA Kendall, MS Gordon Computer Physics Communications 143 (1), 69-82, 2002 | 40 | 2002 |
| Network community detection on small quantum computers R Shaydulin, H Ushijima‐Mwesigwa, I Safro, S Mniszewski, Y Alexeev Advanced Quantum Technologies 2 (9), 1900029, 2019 | 38 | 2019 |
| Importance of three-body interactions in molecular dynamics simulations of water demonstrated with the fragment molecular orbital method SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ... Journal of Chemical Theory and Computation 12 (4), 1423-1435, 2016 | 38 | 2016 |
| Heuristic Static Load-Balancing Algorithm Applied to the Fragment Molecular Orbital Method Y Alexeev, A Mahajan, S Leyffer, G Fletcher, DG Fedorov | 38 | 2012 |
Ruslan ShaydulinJPMorgan Chase & Co.Verified email at jpmchase.com
