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Journal of Chemical Theory and Computation
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June 9, 2016
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations
Christian F A Negre, Susan M Mniszewski, Marc J Cawkwell, et al.
Journal of Chemical Theory and Computation
|
November 20, 2018
Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation
Susan M Mniszewski, Romain Perriot, Emanuel H Rubensson, et al.
Journal of Chemical Theory and Computation
|
January 29, 2025
MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections
Daniel J Burrill, Chang Liu, Michael G Taylor, et al.
Journal of Chemical Information and Modeling
|
January 25, 2023
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives
Frank W Marrs, Jack V Davis, Alexandra C Burch, et al.
Chemical Science
|
May 22, 2018
Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters
Virginia W Manner, Marc J Cawkwell, Edward M Kober, et al.
Journal of the American Chemical Society
|
September 11, 2024
An Integrated Experimental and Modeling Approach for Assessing High-Temperature Decomposition Kinetics of Explosives
Virginia W Manner, Marc J Cawkwell, Kyle D Spielvogel, et al.
Journal of Chemical Information and Modeling
|
October 6, 2025
Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis
Rae A Corrigan Grove, Michael A Moxley, Christian F A Negre, et al.
The Journal of Chemical Physics
|
June 24, 2016
Graph-based linear scaling electronic structure theory
Anders M N Niklasson, Susan M Mniszewski, Christian F A Negre, et al.
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Search research articles
Search
Showing results (11-20 of 18) with videos related to
Sort By:
Page
of 2
You have reached the last page of results.
This site can display upto 18 results.
Journal of Chemical Theory and Computation
|
June 9, 2016
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations
Christian F A Negre, Susan M Mniszewski, Marc J Cawkwell, et al.
Journal of Chemical Theory and Computation
|
November 20, 2018
Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation
Susan M Mniszewski, Romain Perriot, Emanuel H Rubensson, et al.
Journal of Chemical Theory and Computation
|
January 29, 2025
MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections
Daniel J Burrill, Chang Liu, Michael G Taylor, et al.
Journal of Chemical Information and Modeling
|
January 25, 2023
Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives
Frank W Marrs, Jack V Davis, Alexandra C Burch, et al.
Chemical Science
|
May 22, 2018
Examining the chemical and structural properties that influence the sensitivity of energetic nitrate esters
Virginia W Manner, Marc J Cawkwell, Edward M Kober, et al.
Journal of the American Chemical Society
|
September 11, 2024
An Integrated Experimental and Modeling Approach for Assessing High-Temperature Decomposition Kinetics of Explosives
Virginia W Manner, Marc J Cawkwell, Kyle D Spielvogel, et al.
Journal of Chemical Information and Modeling
|
October 6, 2025
Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis
Rae A Corrigan Grove, Michael A Moxley, Christian F A Negre, et al.
The Journal of Chemical Physics
|
June 24, 2016
Graph-based linear scaling electronic structure theory
Anders M N Niklasson, Susan M Mniszewski, Christian F A Negre, et al.
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of 2