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 |
0.618 |
|
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 |
0.669 |
|
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 |
0.767 |
|
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 |
0.724 |
|
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 |
0.787 |
|
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 |
0.776 |
|
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 |
0.654 |
|
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 |
0.569 |
|
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 |
|
Show low-probability matches. |