Yuri Alexeev
Yuri Alexeev
Computational Scientist
Verified email at alcf.anl.gov - Homepage
Title
Cited by
Cited by
Year
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2102020
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
1512020
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
932012
Quantum computer systems for scientific discovery
Y Alexeev, D Bacon, KR Brown, R Calderbank, LD Carr, FT Chong, ...
PRX Quantum 2 (1), 017001, 2021
752021
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
692011
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
552005
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
522015
Pi release from myosin: a simulation analysis of possible pathways
M Cecchini, Y Alexeev, M Karplus
Structure 18 (4), 458-470, 2010
502010
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
462004
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
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
432014
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
432003
The distributed data SCF
Y Alexeev, RA Kendall, MS Gordon
Computer Physics Communications 143 (1), 69-82, 2002
392002
Multilevel parallelism in computational chemistry using Common Component Architecture and Global Arrays
M Krishnan, Y Alexeev, TL Windus, J Nieplocha
SC'05: Proceedings of the 2005 ACM/IEEE Conference on Supercomputing, 23-23, 2005
382005
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
372019
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
372011
Heuristic Static Load-Balancing Algorithm Applied to the Fragment Molecular Orbital Method
Y Alexeev, A Mahajan, S Leyffer, G Fletcher, DG Fedorov
362012
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
342019
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
342016
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
322019
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Articles 1–20