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Yuri Alexeev
Yuri Alexeev
Computational Scientist
Verified email at alcf.anl.gov - Homepage
Title
Cited by
Cited by
Year
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
3142020
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2182020
Quantum computer systems for scientific discovery
Y Alexeev, D Bacon, KR Brown, R Calderbank, LD Carr, FT Chong, ...
PRX Quantum 2 (1), 017001, 2021
1592021
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
1122012
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
762019
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
732011
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
672020
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
662019
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
582015
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
562005
Pi release from myosin: a simulation analysis of possible pathways
M Cecchini, Y Alexeev, M Karplus
Structure 18 (4), 458-470, 2010
532010
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
492004
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
452010
VQE method: A short survey and recent developments
DA Fedorov, B Peng, N Govind, Y Alexeev
Materials Theory 6 (1), 1-21, 2022
442022
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
442014
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
442003
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
432011
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
422016
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
412019
The distributed data SCF
Y Alexeev, RA Kendall, MS Gordon
Computer Physics Communications 143 (1), 69-82, 2002
402002
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Articles 1–20