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Journal of the American Chemical Society
|
May 11, 2012
Dynamics of local chirality during SWCNT growth: armchair versus zigzag nanotubes
Joonghan Kim, Alister J Page, Stephan Irle, et al.
The Journal of Physical Chemistry Letters
|
December 2, 2015
Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Yoshio Nishimoto, Hiroya Nakata, Dmitri G Fedorov, et al.
The Journal of Physical Chemistry. A
|
June 1, 2012
Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation
Ying Wang, Hu-Jun Qian, Keiji Morokuma, et al.
Journal of Computational Chemistry
|
February 13, 2025
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs
Tyler Walker, Van-Quan Vuong, Stephan Irle, et al.
Accounts of Chemical Research
|
October 20, 2010
Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods
Alister J Page, Yasuhito Ohta, Stephan Irle, et al.
The Journal of Chemical Physics
|
December 12, 2019
Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S<sub>2</sub> state involvement via multi-mode effect
Neethu Anand, Kai Welke, Stephan Irle, et al.
Journal of Computational Chemistry
|
October 11, 2015
Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study
Arifin, Maneeporn Puripat, Daisuke Yokogawa, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
March 7, 2012
Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template
Hai-Bei Li, Alister J Page, Stephan Irle, et al.
Chemical Communications (Cambridge, England)
|
May 9, 2008
RhI-catalyzed aldol-type reaction of organonitriles under mild conditions
Akihiro Goto, Kohei Endo, Yu Ukai, et al.
Journal of Computational Chemistry
|
September 12, 2013
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids
Matthew A Addicoat, Syou Fukuoka, Alister J Page, et al.
Page
of 17
Search research articles
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Showing results (41-50 of 162) with videos related to
Sort By:
Page
of 17
Journal of the American Chemical Society
|
May 11, 2012
Dynamics of local chirality during SWCNT growth: armchair versus zigzag nanotubes
Joonghan Kim, Alister J Page, Stephan Irle, et al.
The Journal of Physical Chemistry Letters
|
December 2, 2015
Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Yoshio Nishimoto, Hiroya Nakata, Dmitri G Fedorov, et al.
The Journal of Physical Chemistry. A
|
June 1, 2012
Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation
Ying Wang, Hu-Jun Qian, Keiji Morokuma, et al.
Journal of Computational Chemistry
|
February 13, 2025
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs
Tyler Walker, Van-Quan Vuong, Stephan Irle, et al.
Accounts of Chemical Research
|
October 20, 2010
Mechanisms of single-walled carbon nanotube nucleation, growth, and healing determined using QM/MD methods
Alister J Page, Yasuhito Ohta, Stephan Irle, et al.
The Journal of Chemical Physics
|
December 12, 2019
Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone: S<sub>2</sub> state involvement via multi-mode effect
Neethu Anand, Kai Welke, Stephan Irle, et al.
Journal of Computational Chemistry
|
October 11, 2015
Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical study
Arifin, Maneeporn Puripat, Daisuke Yokogawa, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
March 7, 2012
Theoretical insights into chirality-controlled SWCNT growth from a cycloparaphenylene template
Hai-Bei Li, Alister J Page, Stephan Irle, et al.
Chemical Communications (Cambridge, England)
|
May 9, 2008
RhI-catalyzed aldol-type reaction of organonitriles under mild conditions
Akihiro Goto, Kohei Endo, Yu Ukai, et al.
Journal of Computational Chemistry
|
September 12, 2013
Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids
Matthew A Addicoat, Syou Fukuoka, Alister J Page, et al.
Page
of 17