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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
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June 24, 2014
A density-based adaptive quantum mechanical/molecular mechanical method
Mark P Waller, Sadhana Kumbhar, Jack Yang
The Journal of Physical Chemistry. B
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April 17, 2008
51V NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase
Mark P Waller, K R Geethalakshmi, Michael Bühl
Inorganic Chemistry
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November 23, 2007
The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes
K R Geethalakshmi, Mark P Waller, Michael Bühl
Journal of Chemical Information and Modeling
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December 22, 2011
Assessment of weak intermolecular interactions across QM/MM noncovalent boundaries
Sadhana Kumbhar, Frank D Fischer, Mark P Waller
Journal of Chemical Theory and Computation
|
November 20, 2015
Hybrid Metaheuristic Approach for Nonlocal Optimization of Molecular Systems
Thomas Dresselhaus, Jack Yang, Sadhana Kumbhar, et al.
Journal of Chemical Theory and Computation
|
December 5, 2015
Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory
Mark P Waller, Heiko Braun, Nils Hojdis, et al.
Nature
|
March 30, 2018
Planning chemical syntheses with deep neural networks and symbolic AI
Marwin H S Segler, Mike Preuss, Mark P Waller
Journal of Molecular Graphics & Modelling
|
September 5, 2015
Cooperativity in bimetallic glutathione complexes
Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, et al.
Journal of Chemical Theory and Computation
|
May 24, 2018
A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories
Aditya Chattopadhyay, Min Zheng, Mark P Waller, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 29, 2014
Peptide-based carbohydrate receptors
Melanie Rauschenberg, Sateesh Bandaru, Mark P Waller, et al.
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of 4
Search research articles
Search
Showing results (11-20 of 39) with videos related to
Sort By:
Page
of 4
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
June 24, 2014
A density-based adaptive quantum mechanical/molecular mechanical method
Mark P Waller, Sadhana Kumbhar, Jack Yang
The Journal of Physical Chemistry. B
|
April 17, 2008
51V NMR chemical shifts from quantum-mechanical/molecular-mechanical models of vanadium bromoperoxidase
Mark P Waller, K R Geethalakshmi, Michael Bühl
Inorganic Chemistry
|
November 23, 2007
The presumption of innocence? A DFT-directed verdict on oxidized amavadin and vanadium catecholate complexes
K R Geethalakshmi, Mark P Waller, Michael Bühl
Journal of Chemical Information and Modeling
|
December 22, 2011
Assessment of weak intermolecular interactions across QM/MM noncovalent boundaries
Sadhana Kumbhar, Frank D Fischer, Mark P Waller
Journal of Chemical Theory and Computation
|
November 20, 2015
Hybrid Metaheuristic Approach for Nonlocal Optimization of Molecular Systems
Thomas Dresselhaus, Jack Yang, Sadhana Kumbhar, et al.
Journal of Chemical Theory and Computation
|
December 5, 2015
Geometries of Second-Row Transition-Metal Complexes from Density-Functional Theory
Mark P Waller, Heiko Braun, Nils Hojdis, et al.
Nature
|
March 30, 2018
Planning chemical syntheses with deep neural networks and symbolic AI
Marwin H S Segler, Mike Preuss, Mark P Waller
Journal of Molecular Graphics & Modelling
|
September 5, 2015
Cooperativity in bimetallic glutathione complexes
Sadhana Kumbhar, Saibal Jana, Anakuthil Anoop, et al.
Journal of Chemical Theory and Computation
|
May 24, 2018
A Probabilistic Framework for Constructing Temporal Relations in Replica Exchange Molecular Trajectories
Aditya Chattopadhyay, Min Zheng, Mark P Waller, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
March 29, 2014
Peptide-based carbohydrate receptors
Melanie Rauschenberg, Sateesh Bandaru, Mark P Waller, et al.
Page
of 4