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The Journal of Physical Chemistry. A
|
March 18, 2009
Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions
Steven L Mielke, Donald G Truhlar
Journal of Chemical Theory and Computation
|
November 24, 2015
Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials
Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
February 2, 2015
Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane
Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
January 24, 2016
A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies
Steven L Mielke, Donald G Truhlar
The Journal of Physical Chemistry. A
|
April 10, 2013
Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane
Steven L Mielke, Arindam Chakraborty, Donald G Truhlar
Annual Review of Physical Chemistry
|
October 25, 2006
Nanoscale fracture mechanics
Steven L Mielke, Ted Belytschko, George C Schatz
The Journal of Chemical Physics
|
September 9, 2004
Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations
Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
June 25, 2005
Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction
Steven L Mielke, David W Schwenke, Kirk A Peterson
The Journal of Physical Chemistry. A
|
July 15, 2006
High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations
Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
January 10, 2013
Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
Steven L Mielke, Mohammadhasan Dinpajooh, J Ilja Siepmann, et al.
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of 2
Search research articles
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Showing results (1-10 of 19) with videos related to
Sort By:
Page
of 2
The Journal of Physical Chemistry. A
|
March 18, 2009
Improved methods for Feynman path integral calculations of vibrational-rotational free energies and application to isotopic fractionation of hydrated chloride ions
Steven L Mielke, Donald G Truhlar
Journal of Chemical Theory and Computation
|
November 24, 2015
Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials
Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
February 2, 2015
Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane
Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
January 24, 2016
A whole-path importance-sampling scheme for Feynman path integral calculations of absolute partition functions and free energies
Steven L Mielke, Donald G Truhlar
The Journal of Physical Chemistry. A
|
April 10, 2013
Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane
Steven L Mielke, Arindam Chakraborty, Donald G Truhlar
Annual Review of Physical Chemistry
|
October 25, 2006
Nanoscale fracture mechanics
Steven L Mielke, Ted Belytschko, George C Schatz
The Journal of Chemical Physics
|
September 9, 2004
Accurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations
Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
June 25, 2005
Benchmark calculations of the complete configuration-interaction limit of Born-Oppenheimer diagonal corrections to the saddle points of isotopomers of the H + H2 reaction
Steven L Mielke, David W Schwenke, Kirk A Peterson
The Journal of Physical Chemistry. A
|
July 15, 2006
High-precision quantum thermochemistry on nonquasiharmonic potentials: converged path-integral free energies and a systematically convergent family of generalized Pitzer-Gwinn approximations
Vanessa Audette Lynch, Steven L Mielke, Donald G Truhlar
The Journal of Chemical Physics
|
January 10, 2013
Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
Steven L Mielke, Mohammadhasan Dinpajooh, J Ilja Siepmann, et al.
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of 2