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Frontiers in Chemistry
|
May 3, 2014
From macromolecules to electrons-grand challenges in theoretical and computational chemistry
Thomas S Hofer
Frontiers in Chemistry
|
May 3, 2014
On the basis set convergence of electron-electron entanglement measures: helium-like systems
Thomas S Hofer
Dalton Transactions (Cambridge, England : 2003)
|
July 14, 2017
Palladium(ii) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD)
Muhammad Saleh, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2016
The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study
Manuel Hitzenberger, Thomas S Hofer
Journal of Computational Chemistry
|
August 4, 2015
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds
Manuel Hitzenberger, Thomas S Hofer
Journal of Chemical Theory and Computation
|
October 19, 2018
Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study
Niko Prasetyo, Thomas S Hofer
Dalton Transactions (Cambridge, England : 2003)
|
August 30, 2018
Square planar or octahedral after all? The indistinct solvation of platinum(ii)
Muhammad Saleh, Thomas S Hofer
The Journal of Chemical Physics
|
June 17, 2018
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
Thomas S Hofer, Philippe H Hünenberger
The Journal of Physical Chemistry. B
|
August 27, 2014
Structure and dynamics of the uranyl tricarbonate complex in aqueous solution: insights from quantum mechanical charge field molecular dynamics
Andreas O Tirler, Thomas S Hofer
Molecular Biosystems
|
May 20, 2016
Zinc- and copper-porphyrins in aqueous solution - two similar complexes with strongly contrasting hydration
Syed Tarique Moin, Thomas S Hofer
Page
of 14
Search research articles
Search
Showing results (1-10 of 138) with videos related to
Sort By:
Page
of 14
Frontiers in Chemistry
|
May 3, 2014
From macromolecules to electrons-grand challenges in theoretical and computational chemistry
Thomas S Hofer
Frontiers in Chemistry
|
May 3, 2014
On the basis set convergence of electron-electron entanglement measures: helium-like systems
Thomas S Hofer
Dalton Transactions (Cambridge, England : 2003)
|
July 14, 2017
Palladium(ii) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD)
Muhammad Saleh, Thomas S Hofer
Physical Chemistry Chemical Physics : PCCP
|
July 26, 2016
The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study
Manuel Hitzenberger, Thomas S Hofer
Journal of Computational Chemistry
|
August 4, 2015
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds
Manuel Hitzenberger, Thomas S Hofer
Journal of Chemical Theory and Computation
|
October 19, 2018
Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study
Niko Prasetyo, Thomas S Hofer
Dalton Transactions (Cambridge, England : 2003)
|
August 30, 2018
Square planar or octahedral after all? The indistinct solvation of platinum(ii)
Muhammad Saleh, Thomas S Hofer
The Journal of Chemical Physics
|
June 17, 2018
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
Thomas S Hofer, Philippe H Hünenberger
The Journal of Physical Chemistry. B
|
August 27, 2014
Structure and dynamics of the uranyl tricarbonate complex in aqueous solution: insights from quantum mechanical charge field molecular dynamics
Andreas O Tirler, Thomas S Hofer
Molecular Biosystems
|
May 20, 2016
Zinc- and copper-porphyrins in aqueous solution - two similar complexes with strongly contrasting hydration
Syed Tarique Moin, Thomas S Hofer
Page
of 14