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Timothy J Giese

Showing results (1-10 of 63) with videos related to

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Journal of Chemical Theory and Computation|September 12, 2019
Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett's Acceptance Ratio MethodsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|November 27, 2007
Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculationsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 16, 2008
Spherical tensor gradient operator method for integral rotation: a simple, efficient, and extendable alternative to Slater-Koster tablesTimothy J Giese, Darrin M York
The Journal of Chemical Physics|January 5, 2011
Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximationsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 23, 2004
Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limitsTimothy J Giese, Darrin M York
Journal of Physics. Condensed Matter : an Institute of Physics Journal|August 18, 2017
Quantum mechanical force fields for condensed phase molecular simulationsTimothy J Giese, Darrin M York
Journal of Chemical Theory and Computation|May 13, 2016
Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationTimothy J Giese, Darrin M York
Journal of Chemical Theory and Computation|January 23, 2018
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy MethodTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 23, 2004
Design and application of a multicoefficient correlation method for dispersion interactionsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 23, 2004
Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fieldsTimothy J Giese, Darrin M York
Pageof 7

Showing results (1-10 of 63) with videos related to

Sort By:
Pageof 7
Journal of Chemical Theory and Computation|September 12, 2019
Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett's Acceptance Ratio MethodsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|November 27, 2007
Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculationsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 16, 2008
Spherical tensor gradient operator method for integral rotation: a simple, efficient, and extendable alternative to Slater-Koster tablesTimothy J Giese, Darrin M York
The Journal of Chemical Physics|January 5, 2011
Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximationsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 23, 2004
Many-body force field models based solely on pairwise Coulomb screening do not simultaneously reproduce correct gas-phase and condensed-phase polarizability limitsTimothy J Giese, Darrin M York
Journal of Physics. Condensed Matter : an Institute of Physics Journal|August 18, 2017
Quantum mechanical force fields for condensed phase molecular simulationsTimothy J Giese, Darrin M York
Journal of Chemical Theory and Computation|May 13, 2016
Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationTimothy J Giese, Darrin M York
Journal of Chemical Theory and Computation|January 23, 2018
A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy MethodTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 23, 2004
Design and application of a multicoefficient correlation method for dispersion interactionsTimothy J Giese, Darrin M York
The Journal of Chemical Physics|July 23, 2004
Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fieldsTimothy J Giese, Darrin M York
Pageof 7