Search research articles
Contact Us
Filters
Showing results (1-10 of 10) with videos related to
Page
of 1
Sort By:
Faraday Discussions
|
November 20, 2014
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
Peter J Bygrave, David H Case, Graeme M Day
Journal of Chemical Theory and Computation
|
December 31, 2015
Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling
David H Case, Josh E Campbell, Peter J Bygrave, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 9, 2012
Improving density functional theory for crystal polymorph energetics
Christopher R Taylor, Peter J Bygrave, Judy N Hart, et al.
Journal of Chemical Theory and Computation
|
February 5, 2025
Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman-Ohno Function
Alexander Buccheri, Rui Li, J Emiliano Deustua, et al.
Journal of Chemical Theory and Computation
|
May 23, 2020
Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis
Leanne D Chen, James J Lawniczak, Feizhi Ding, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 24, 2017
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental <sup>129</sup> Xe NMR Spectroscopy
Marcin Selent, Jonas Nyman, Juho Roukala, et al.
Journal of the American Chemical Society
|
May 24, 2019
Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints
Albert Hofstetter, Martins Balodis, Federico M Paruzzo, et al.
The Journal of Chemical Physics
|
December 2, 2021
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
Anders S Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, et al.
Journal of the American Chemical Society
|
March 18, 2016
Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles"
Qiang Zhu, Alexander G Shtukenberg, Damien J Carter, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 4, 2016
Report on the sixth blind test of organic crystal structure prediction methods
Anthony M Reilly, Richard I Cooper, Claire S Adjiman, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Faraday Discussions
|
November 20, 2014
Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?
Peter J Bygrave, David H Case, Graeme M Day
Journal of Chemical Theory and Computation
|
December 31, 2015
Convergence Properties of Crystal Structure Prediction by Quasi-Random Sampling
David H Case, Josh E Campbell, Peter J Bygrave, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 9, 2012
Improving density functional theory for crystal polymorph energetics
Christopher R Taylor, Peter J Bygrave, Judy N Hart, et al.
Journal of Chemical Theory and Computation
|
February 5, 2025
Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman-Ohno Function
Alexander Buccheri, Rui Li, J Emiliano Deustua, et al.
Journal of Chemical Theory and Computation
|
May 23, 2020
Embedded Mean-Field Theory for Solution-Phase Transition-Metal Polyolefin Catalysis
Leanne D Chen, James J Lawniczak, Feizhi Ding, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 24, 2017
Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental <sup>129</sup> Xe NMR Spectroscopy
Marcin Selent, Jonas Nyman, Juho Roukala, et al.
Journal of the American Chemical Society
|
May 24, 2019
Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints
Albert Hofstetter, Martins Balodis, Federico M Paruzzo, et al.
The Journal of Chemical Physics
|
December 2, 2021
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy
Anders S Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, et al.
Journal of the American Chemical Society
|
March 18, 2016
Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles"
Qiang Zhu, Alexander G Shtukenberg, Damien J Carter, et al.
Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|
August 4, 2016
Report on the sixth blind test of organic crystal structure prediction methods
Anthony M Reilly, Richard I Cooper, Claire S Adjiman, et al.
Page
of 1