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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

Journal of computational chemistry, 2017-04, Vol.38 (11), p.842-853

2017

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LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library

Journal of computational chemistry, 2013-10, Vol.34 (26), p.2284-2292

2013

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Extension of the Effective Fragment Potential Method to Macromolecules

The journal of physical chemistry. B, 2016-07, Vol.120 (27), p.6562-6574

2016

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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

Journal of computational chemistry, 2013-10, Vol.34 (26), p.2293-2309

2013

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Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library

Journal of computational chemistry, 2015-01, Vol.36 (2), p.129-135

2015

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Minimum energy reaction profiles for ATP hydrolysis in myosin

Journal of molecular graphics & modelling, 2011-11, Vol.31, p.1-4

2011

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Modeling negative ion defect migration through the gramicidin A channel

Journal of molecular modeling, 2009-08, Vol.15 (8), p.1009-1012

2009

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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, 2010-01, Vol.6 (1), p.184-189

2010

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Effective fragment potential method in Q-CHEM: A guide for users and developers

Journal of computational chemistry, 2013-05, Vol.34 (12), p.1060-1070

2013

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Opening the Arg-Glu salt bridge in myosin: computational study

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (24), p.4804-4807

2009

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Opening the Arg-Glu salt bridge in myosin: computational study: Physical chemistry of biomolecular motors and machines

Physical chemistry chemical physics : PCCP, 2009, Vol.11 (24), p.4804-4807

2009

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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

LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library

Extension of the Effective Fragment Potential Method to Macromolecules

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library

Minimum energy reaction profiles for ATP hydrolysis in myosin

Modeling negative ion defect migration through the gramicidin A channel

Free Energy Barriers for the N-Terminal Asparagine to Succinimide Conversion: Quantum Molecular Dynamics Simulations for the Fully Solvated Model

Effective fragment potential method in Q-CHEM: A guide for users and developers

Opening the Arg-Glu salt bridge in myosin: computational study

Opening the Arg-Glu salt bridge in myosin: computational study: Physical chemistry of biomolecular motors and machines

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