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Ilya Kaliman - Publications

Affiliations: 
2003-2008 Lomonosov Moscow State University 
 2012-2013 Purdue University, West Lafayette, IN, United States 
 2014-2018 Chemistry University of Southern California, Los Angeles, CA, United States 
 2018-2019 Q-Chem 
 2019- Software Architect Flowmill 
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16 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
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.617
2017 Kaliman IA, Krylov AI. New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node. Journal of Computational Chemistry. 38: 842-853. PMID 28251682 DOI: 10.1002/Jcc.24713  0.667
2016 Gurunathan PK, Acharya A, Ghosh D, Kosenkov D, Kaliman I, Shao Y, Krylov AI, Slipchenko LV. The Extension of the Effective Fragment Potential Method to Macromolecules. The Journal of Physical Chemistry. B. PMID 27314461 DOI: 10.1021/Acs.Jpcb.6B04166  0.714
2015 Kaliman IA, Slipchenko LV. Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library. Journal of Computational Chemistry. 36: 129-35. PMID 25394274 DOI: 10.1002/Jcc.23772  0.763
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  0.723
2013 Epifanovsky E, Wormit M, Ku? T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. Journal of Computational Chemistry. 34: 2293-2309. PMID 24159628 DOI: 10.1002/Jcc.23377  0.747
2013 Kaliman IA, Slipchenko LV. LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library. Journal of Computational Chemistry. 34: 2284-92. PMID 24159627 DOI: 10.1002/Jcc.23375  0.784
2013 Ghosh D, Kosenkov D, Vanovschi V, Flick J, Kaliman I, Shao Y, Gilbert AT, Krylov AI, Slipchenko LV. Effective fragment potential method in Q-CHEM: a guide for users and developers. Journal of Computational Chemistry. 34: 1060-70. PMID 23319180 DOI: 10.1002/Jcc.23223  0.777
2011 Grigorenko BL, Kaliman IA, Nemukhin AV. Minimum energy reaction profiles for ATP hydrolysis in myosin. Journal of Molecular Graphics & Modelling. 31: 1-4. PMID 21839658 DOI: 10.1016/J.Jmgm.2011.07.005  0.636
2011 Lushchekina SV, Kaliman IA, Grigorenko BL, Nemukhin AV, Varfolomeev SD. Quantum mechanical/molecular mechanical analysis of mechanisms of enzyme action. Human acetylcholinesterase Russian Chemical Bulletin. 60: 2196-2204. DOI: 10.1007/S11172-011-0338-X  0.653
2010 Kaliman I, Nemukhin A, Varfolomeev S. Free Energy Barriers for the N-Terminal Asparagine to Succinimide Conversion: Quantum Molecular Dynamics Simulations for the Fully Solvated Model. Journal of Chemical Theory and Computation. 6: 184-9. PMID 26614331 DOI: 10.1021/Ct900398A  0.648
2010 Konyukhov SS, Artemov NN, Kaliman IA, Kupchenko IV, Nemukhin AV, Moskovskii AA. Diffusion of fullerene-based nanocars on the surface of a gold crystal Moscow University Chemistry Bulletin. 65: 219-220. DOI: 10.3103/S0027131410040012  0.568
2009 Kaliman I, Grigorenko B, Shadrina M, Nemukhin A. Opening the Arg-Glu salt bridge in myosin: computational study. Physical Chemistry Chemical Physics : Pccp. 11: 4804-7. PMID 19506754 DOI: 10.1039/B900582J  0.62
2009 Nemukhin AV, Kaliman IA, Moskovsky AA. Modeling negative ion defect migration through the gramicidin A channel. Journal of Molecular Modeling. 15: 1009-12. PMID 19198898 DOI: 10.1007/S00894-009-0463-8  0.612
2008 Kaliman IA, Moskovsky AA, Konyukhov SS, Nemukhin AV. Simulation of proton transport in the gramicidin A channel Moscow University Chemistry Bulletin. 63: 241-244. DOI: 10.3103/S0027131408050015  0.623
2007 Moskovskii AA, Kaliman IA, Akimov AV, Konyukhov SS, Grigorenko BL, Nemukhin AV. Implementation of a Molecular Dynamics Approach with Rigid Fragments to Simulation of Chemical Reactions in Biomolecular Systems Moscow University Chemistry Bulletin. 62: 177-179. DOI: 10.3103/S0027131407040013  0.675
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