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Yuri A. Alexeev, Ph.D. - Publications

Affiliations: 
2002 Iowa State University, Ames, IA, United States 
Area:
Quantum Theory
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21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Dergachev VD, Nakritskaia DD, Alexeev Y, Gaita-Ariño A, Varganov SA. Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets. The Journal of Chemical Physics. 159. PMID 37962443 DOI: 10.1063/5.0168996  0.618
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.59
2020 Fedorov DG, Li H, Mironov V, Alexeev Y. Computational Methods for Biochemical Simulations Implemented in GAMESS. Methods in Molecular Biology (Clifton, N.J.). 2114: 123-142. PMID 32016890 DOI: 10.1007/978-1-0716-0282-9_8  0.411
2019 Kaliakin DS, Fedorov DG, Alexeev Y, Varganov SA. Locating minimum energy crossings of different spin states using the fragment molecular orbital method. Journal of Chemical Theory and Computation. PMID 31518121 DOI: 10.1021/Acs.Jctc.9B00641  0.622
2019 Fedorov DG, Brekhov A, Mironov V, Alexeev Y. Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method. Journal of Physical Chemistry A. 123: 6281-6290. PMID 31251055 DOI: 10.1021/Acs.Jpca.9B04936  0.421
2019 Mironov V, Moskovsky AA, D'mello M, Alexeev Y. An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture: International Journal of High Performance Computing Applications. 33: 212-224. DOI: 10.1177/1094342017732628  0.38
2019 Mironov V, Alexeev Y, Fedorov DG. Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25937  0.406
2018 Sanaullah A, Yang C, Alexeev Y, Yoshii K, Herbordt MC. Real-time data analysis for medical diagnosis using FPGA-accelerated neural networks. Bmc Bioinformatics. 19: 490. PMID 30577751 DOI: 10.1186/S12859-018-2505-7  0.307
2018 Mironov V, Alexeev Y, Mulligan VK, Fedorov DG. A systematic study of minima in alanine dipeptide. Journal of Computational Chemistry. PMID 30368851 DOI: 10.1002/Jcc.25589  0.306
2016 Pruitt SR, Nakata H, Nagata T, Mayes M, Alexeev Y, Fletcher G, Fedorov DG, Kitaura K, Gordon MS. The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method. Journal of Chemical Theory and Computation. PMID 26913837 DOI: 10.1021/Acs.Jctc.5B01208  0.642
2014 Alexeev Y, Fedorov DG, Shvartsburg AA. Effective ion mobility calculations for macromolecules by scattering on electron clouds. The Journal of Physical Chemistry. A. 118: 6763-72. PMID 25137627 DOI: 10.1021/Jp505012C  0.332
2012 Alexeev Y, Mazanetz MP, Ichihara O, Fedorov DG. GAMESS as a free quantum-mechanical platform for drug research. Current Topics in Medicinal Chemistry. 12: 2013-33. PMID 23110536 DOI: 10.2174/156802612804910269  0.358
2011 Fedorov DG, Alexeev Y, Kitaura K. Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method Journal of Physical Chemistry Letters. 2: 282-288. DOI: 10.1021/Jz1016894  0.367
2007 Alexeev Y, Schmidt MW, Windus TL, Gordon MS. A parallel distributed data CPHF algorithm for analytic Hessians. Journal of Computational Chemistry. 28: 1685-94. PMID 17342719 DOI: 10.1002/Jcc.20633  0.464
2006 Vayner G, Alexeev Y, Wang J, Windus TL, Hase WL. Ab initio and analytic intermolecular potentials for Ar-CF4. The Journal of Physical Chemistry. A. 110: 3174-8. PMID 16509641 DOI: 10.1021/Jp054592P  0.316
2006 Dixon DA, Francisco JS, Alexeev Y. Thermochemical properties of HxNO molecules and ions from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 110: 185-91. PMID 16392854 DOI: 10.1021/Jp054642Q  0.31
2005 Alexeev Y, Windus TL, Zhan CG, Dixon DA. Accurate heats of formation and acidities for H3PO4, H2so4, and H2CO3 from Ab initio electronic structure calculations International Journal of Quantum Chemistry. 102: 775-784. DOI: 10.1002/Qua.20359  0.313
2004 Kenny JP, Benson SJ, Alexeev Y, Sarich J, Janssen CL, McInnes LC, Krishnan M, Nieplocha J, Jurrus E, Fahlstrom C, Windus TL. Component-based integration of chemistry and optimization software. Journal of Computational Chemistry. 25: 1717-25. PMID 15362128 DOI: 10.1002/Jcc.20091  0.314
2003 Gan Z, Alexeev Y, Gordon MS, Kendall RA. The parallel implementation of a full configuration interaction program Journal of Chemical Physics. 119: 47-59. DOI: 10.1063/1.1575193  0.432
2003 Alexeev Y, Gordon MS. Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride Organometallics. 22: 4111-4117. DOI: 10.1021/Om0303350  0.456
2002 Alexeev Y, Kendall RA, Gordon MS. The distributed data SCF Computer Physics Communications. 143: 69-82. DOI: 10.1016/S0010-4655(01)00439-8  0.417
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