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Thomas S Hofer

Showing results (11-20 of 138) with videos related to

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The Journal of Chemical Physics|September 28, 2004
The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approachThomas S Hofer, Bernd M Rode
Physical Chemistry Chemical Physics : PCCP|November 1, 2014
Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics studySyed Tarique Moin, Thomas S Hofer
The Journal of Physical Chemistry. B|June 20, 2015
A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular DynamicsAndreas O Tirler, Thomas S Hofer
Journal of Chemical Theory and Computation|November 22, 2015
Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and InterfacesThomas S Hofer, Andreas O Tirler
Journal of Computational Chemistry|March 3, 2022
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approachesHans Georg Gallmetzer, Thomas S Hofer
Journal of Computational Chemistry|November 27, 2016
Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulationsPeter P Passler, Thomas S Hofer
Dalton Transactions (Cambridge, England : 2003)|March 3, 2016
The structural influence of Ca(2+) counter-ions on uranyl(VI) tricarbonate in aqueous solutionAndreas O Tirler, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP|November 15, 2017
Hydration of iron-porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation studySyed Tarique Moin, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP|November 28, 2017
Towards a dissociative SPC-like water model - probing the impact of intramolecular Coulombic contributionsMartin J Wiedemair, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP|November 13, 2018
Towards a dissociative SPC-like water model II. The impact of Lennard-Jones and Buckingham non-coulombic forcesThomas S Hofer, Martin J Wiedemair
Pageof 14

Showing results (11-20 of 138) with videos related to

Sort By:
Pageof 14
The Journal of Chemical Physics|September 28, 2004
The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approachThomas S Hofer, Bernd M Rode
Physical Chemistry Chemical Physics : PCCP|November 1, 2014
Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics studySyed Tarique Moin, Thomas S Hofer
The Journal of Physical Chemistry. B|June 20, 2015
A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular DynamicsAndreas O Tirler, Thomas S Hofer
Journal of Chemical Theory and Computation|November 22, 2015
Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and InterfacesThomas S Hofer, Andreas O Tirler
Journal of Computational Chemistry|March 3, 2022
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approachesHans Georg Gallmetzer, Thomas S Hofer
Journal of Computational Chemistry|November 27, 2016
Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulationsPeter P Passler, Thomas S Hofer
Dalton Transactions (Cambridge, England : 2003)|March 3, 2016
The structural influence of Ca(2+) counter-ions on uranyl(VI) tricarbonate in aqueous solutionAndreas O Tirler, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP|November 15, 2017
Hydration of iron-porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation studySyed Tarique Moin, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP|November 28, 2017
Towards a dissociative SPC-like water model - probing the impact of intramolecular Coulombic contributionsMartin J Wiedemair, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP|November 13, 2018
Towards a dissociative SPC-like water model II. The impact of Lennard-Jones and Buckingham non-coulombic forcesThomas S Hofer, Martin J Wiedemair
Pageof 14