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Andrew C Simmonett

Showing results (51-60 of 64) with videos related to

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Chemical Communications (Cambridge, England)|February 9, 2006
Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthraceneXiuhui Zhang, Qianshu Li, Justin B Ingels, et al.
Journal of Chemical Theory and Computation|November 28, 2015
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical MethodGerhard König, Ye Mei, Frank C Pickard, et al.
Journal of Chemical Theory and Computation|January 13, 2017
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field ApproachesJing Huang, Ye Mei, Gerhard König, et al.
The Journal of Chemical Physics|February 9, 2007
Unimolecular thermal fragmentation of ortho-benzyneXu Zhang, Alan T Maccarone, Mark R Nimlos, et al.
Journal of Computer-Aided Molecular Design|September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challengeGerhard König, Frank C Pickard, Jing Huang, et al.
Plos Computational Biology|July 27, 2017
OpenMM 7: Rapid development of high performance algorithms for molecular dynamicsPeter Eastman, Jason Swails, John D Chodera, et al.
The Journal of Physical Chemistry. B|December 28, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning PotentialsPeter Eastman, Raimondas Galvelis, Raúl P Peláez, et al.
Arxiv|November 21, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning PotentialsPeter Eastman, Raimondas Galvelis, Raúl P Peláez, et al.
Journal of Chemical Theory and Computation|May 11, 2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and InteroperabilityRobert M Parrish, Lori A Burns, Daniel G A Smith, et al.
Journal of Chemical Theory and Computation|May 18, 2018
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid DevelopmentDaniel G A Smith, Lori A Burns, Dominic A Sirianni, et al.
Pageof 7

Showing results (51-60 of 64) with videos related to

Sort By:
Pageof 7
Chemical Communications (Cambridge, England)|February 9, 2006
Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthraceneXiuhui Zhang, Qianshu Li, Justin B Ingels, et al.
Journal of Chemical Theory and Computation|November 28, 2015
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical MethodGerhard König, Ye Mei, Frank C Pickard, et al.
Journal of Chemical Theory and Computation|January 13, 2017
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field ApproachesJing Huang, Ye Mei, Gerhard König, et al.
The Journal of Chemical Physics|February 9, 2007
Unimolecular thermal fragmentation of ortho-benzyneXu Zhang, Alan T Maccarone, Mark R Nimlos, et al.
Journal of Computer-Aided Molecular Design|September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challengeGerhard König, Frank C Pickard, Jing Huang, et al.
Plos Computational Biology|July 27, 2017
OpenMM 7: Rapid development of high performance algorithms for molecular dynamicsPeter Eastman, Jason Swails, John D Chodera, et al.
The Journal of Physical Chemistry. B|December 28, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning PotentialsPeter Eastman, Raimondas Galvelis, Raúl P Peláez, et al.
Arxiv|November 21, 2023
OpenMM 8: Molecular Dynamics Simulation with Machine Learning PotentialsPeter Eastman, Raimondas Galvelis, Raúl P Peláez, et al.
Journal of Chemical Theory and Computation|May 11, 2017
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and InteroperabilityRobert M Parrish, Lori A Burns, Daniel G A Smith, et al.
Journal of Chemical Theory and Computation|May 18, 2018
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid DevelopmentDaniel G A Smith, Lori A Burns, Dominic A Sirianni, et al.
Pageof 7