Publications by authors named "Ilya Kaliman"

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Ilya Kaliman

J Chem Phys· August 2021

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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.
Ilya A Kaliman, Anna I Krylov

J Comput Chem· April 2017

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Extension of the Effective Fragment Potential Method to Macromolecules.
Pradeep Kumar Gurunathan, Atanu Acharya, Debashree Ghosh, Dmytro Kosenkov, Ilya Kaliman

J Phys Chem B· July 2016

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Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.
Ilya A Kaliman, Lyudmila V Slipchenko

J Comput Chem· January 2015

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LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.
Ilya A Kaliman, Lyudmila V Slipchenko

J Comput Chem· October 2013

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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations.
Evgeny Epifanovsky, Michael Wormit, Tomasz Kuś, Arie Landau, Dmitry Zuev, Ilya Kaliman

J Comput Chem· October 2013

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Effective fragment potential method in Q-CHEM: a guide for users and developers.
Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Joanna Flick, Ilya Kaliman

J Comput Chem· May 2013

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Minimum energy reaction profiles for ATP hydrolysis in myosin.
Bella L Grigorenko, Ilya A Kaliman, Alexander V Nemukhin

J Mol Graph Model· November 2011

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Free Energy Barriers for the N-Terminal Asparagine to Succinimide Conversion: Quantum Molecular Dynamics Simulations for the Fully Solvated Model.
Ilya Kaliman, Alexander Nemukhin, Sergei Varfolomeev

J Chem Theory Comput· January 2010

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Modeling negative ion defect migration through the gramicidin A channel.
Alexander V Nemukhin, Ilya A Kaliman, Alexander A Moskovsky

J Mol Model· August 2009

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Opening the Arg-Glu salt bridge in myosin: computational study.
Ilya Kaliman, Bella Grigorenko, Maria Shadrina, Alexander Nemukhin

Phys Chem Chem Phys· June 2009

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