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Stephan Irle

Showing results (11-20 of 162) with videos related to

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Nanoscale|November 4, 2025
Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbideAtal Bhowmik, Stephan Irle, Murat Barisik
The Journal of Chemical Physics|June 17, 2010
Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulationsBiswajit Saha, Stephan Irle, Keiji Morokuma
Journal of Chemical Theory and Computation|November 20, 2015
Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodYoshio Nishimoto, Dmitri G Fedorov, Stephan Irle
The Journal of Chemical Physics|July 17, 2016
A global reaction route mapping-based kinetic Monte Carlo algorithmIzaac Mitchell, Stephan Irle, Alister J Page
ACS Nano|August 25, 2010
Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigationWunfan Li, Stephan Irle, Henryk A Witek
The Journal of Physical Chemistry. B|December 23, 2017
Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer PreferencesArifin, Daisuke Yokogawa, Udo Schnupf, et al.
Journal of Molecular Modeling|September 23, 2018
When finite becomes infinite: convergence properties of vibrational spectra of oligomer chainsChien-Pin Chou, Henryk Witek, Stephan Irle
The Journal of Chemical Physics|September 9, 2004
Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding methodHenryk A Witek, Stephan Irle, Keiji Morokuma
The Journal of Physical Chemistry. A|April 14, 2007
Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36Edyta Małolepsza, Henryk A Witek, Stephan Irle
Physical Chemistry Chemical Physics : PCCP|July 20, 2018
Inducing regioselective chemical reactivity in graphene with alkali metal intercalationIzaac Mitchell, Stephan Irle, Alister J Page
Pageof 17

Showing results (11-20 of 162) with videos related to

Sort By:
Pageof 17
Nanoscale|November 4, 2025
Density functional theory-based surrogate kinetic models for heterogeneous reactions of hydrocarbon intermediates on silicon carbideAtal Bhowmik, Stephan Irle, Murat Barisik
The Journal of Chemical Physics|June 17, 2010
Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulationsBiswajit Saha, Stephan Irle, Keiji Morokuma
Journal of Chemical Theory and Computation|November 20, 2015
Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodYoshio Nishimoto, Dmitri G Fedorov, Stephan Irle
The Journal of Chemical Physics|July 17, 2016
A global reaction route mapping-based kinetic Monte Carlo algorithmIzaac Mitchell, Stephan Irle, Alister J Page
ACS Nano|August 25, 2010
Convergence in the evolution of nanodiamond Raman spectra with particle size: a theoretical investigationWunfan Li, Stephan Irle, Henryk A Witek
The Journal of Physical Chemistry. B|December 23, 2017
Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer PreferencesArifin, Daisuke Yokogawa, Udo Schnupf, et al.
Journal of Molecular Modeling|September 23, 2018
When finite becomes infinite: convergence properties of vibrational spectra of oligomer chainsChien-Pin Chou, Henryk Witek, Stephan Irle
The Journal of Chemical Physics|September 9, 2004
Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding methodHenryk A Witek, Stephan Irle, Keiji Morokuma
The Journal of Physical Chemistry. A|April 14, 2007
Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36Edyta Małolepsza, Henryk A Witek, Stephan Irle
Physical Chemistry Chemical Physics : PCCP|July 20, 2018
Inducing regioselective chemical reactivity in graphene with alkali metal intercalationIzaac Mitchell, Stephan Irle, Alister J Page
Pageof 17