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The Journal of Chemical Physics
|
March 5, 2008
Direct energy functional minimization under orthogonality constraints
Valéry Weber, Joost VandeVondele, Jürg Hutter, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems
Maurizio Bruschi, Peter A Limacher, Jürg Hutter, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 20, 2004
Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes
Barbara Kirchner, Markus Reiher, Andreas Hille, et al.
The Journal of Physical Chemistry Letters
|
December 28, 2017
Toward GW Calculations on Thousands of Atoms
Jan Wilhelm, Dorothea Golze, Leopold Talirz, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
Dorothea Golze, Marcella Iannuzzi, Manh-Thuong Nguyen, et al.
Journal of Computational Chemistry
|
March 14, 2015
Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics
Oliver Sala, Hans Peter Lüthi, Antonio Togni, et al.
Npj Computational Materials
|
December 23, 2024
A general framework for active space embedding methods with applications in quantum computing
Stefano Battaglia, Max Rossmannek, Vladimir V Rybkin, et al.
Physical Review Letters
|
November 22, 2002
Comment on "Dissociation of water under pressure"
Christoph Dellago, Phillip L Geissler, David Chandler, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 21, 2004
A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes
Markus Reiher, Barbara Kirchner, Jürg Hutter, et al.
The Journal of Organic Chemistry
|
November 27, 2013
Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations
Elizabeth C Varkey, Jürg Hutter, Peter A Limacher, et al.
Page
of 11
Search research articles
Search
Showing results (61-70 of 101) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
March 5, 2008
Direct energy functional minimization under orthogonality constraints
Valéry Weber, Joost VandeVondele, Jürg Hutter, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems
Maurizio Bruschi, Peter A Limacher, Jürg Hutter, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
November 20, 2004
Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes
Barbara Kirchner, Markus Reiher, Andreas Hille, et al.
The Journal of Physical Chemistry Letters
|
December 28, 2017
Toward GW Calculations on Thousands of Atoms
Jan Wilhelm, Dorothea Golze, Leopold Talirz, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
Dorothea Golze, Marcella Iannuzzi, Manh-Thuong Nguyen, et al.
Journal of Computational Chemistry
|
March 14, 2015
Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics
Oliver Sala, Hans Peter Lüthi, Antonio Togni, et al.
Npj Computational Materials
|
December 23, 2024
A general framework for active space embedding methods with applications in quantum computing
Stefano Battaglia, Max Rossmannek, Vladimir V Rybkin, et al.
Physical Review Letters
|
November 22, 2002
Comment on "Dissociation of water under pressure"
Christoph Dellago, Phillip L Geissler, David Chandler, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 21, 2004
A photochemical activation scheme of inert dinitrogen by dinuclear Ru(II) and Fe(II) complexes
Markus Reiher, Barbara Kirchner, Jürg Hutter, et al.
The Journal of Organic Chemistry
|
November 27, 2013
Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations
Elizabeth C Varkey, Jürg Hutter, Peter A Limacher, et al.
Page
of 11