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Journal of Chemical Theory and Computation
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April 20, 2021
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields
Sehr Naseem-Khan, Nohad Gresh, Alston J Misquitta, et al.
Dalton Transactions (Cambridge, England : 2003)
|
November 26, 2015
Molecular dynamics simulation study of various zeolitic imidazolate framework structures
Min Gao, Alston J Misquitta, Leila H N Rimmer, et al.
The Journal of Chemical Physics
|
December 27, 2023
Performance of point charge embedding schemes for excited states in molecular organic crystals
Amir Sidat, Michael Ingham, Miguel Rivera, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 1, 2022
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole
Amir Sidat, Federico J Hernández, Ljiljana Stojanović, et al.
ACS Omega
|
August 29, 2019
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling
Alexander A Aina, Alston J Misquitta, Maximillian J S Phipps, et al.
Journal of Chemical Theory and Computation
|
June 18, 2024
Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters
Zheng Cheng, Hangrui Bi, Siyuan Liu, et al.
Journal of Chemical Theory and Computation
|
June 24, 2016
Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields
Mary J Van Vleet, Alston J Misquitta, Anthony J Stone, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Is the Induction Energy Important for Modeling Organic Crystals?
Gareth W A Welch, Panagiotis G Karamertzanis, Alston J Misquitta, et al.
The Journal of Chemical Physics
|
August 18, 2012
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory
Gareth I G Griffiths, Alston J Misquitta, A Dominic Fortes, et al.
Nanoscale
|
November 9, 2019
X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide
Lei Tan, Alston J Misquitta, Andrei Sapelkin, et al.
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of 4
Search research articles
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Showing results (21-30 of 34) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
April 20, 2021
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields
Sehr Naseem-Khan, Nohad Gresh, Alston J Misquitta, et al.
Dalton Transactions (Cambridge, England : 2003)
|
November 26, 2015
Molecular dynamics simulation study of various zeolitic imidazolate framework structures
Min Gao, Alston J Misquitta, Leila H N Rimmer, et al.
The Journal of Chemical Physics
|
December 27, 2023
Performance of point charge embedding schemes for excited states in molecular organic crystals
Amir Sidat, Michael Ingham, Miguel Rivera, et al.
Physical Chemistry Chemical Physics : PCCP
|
December 1, 2022
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole
Amir Sidat, Federico J Hernández, Ljiljana Stojanović, et al.
ACS Omega
|
August 29, 2019
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling
Alexander A Aina, Alston J Misquitta, Maximillian J S Phipps, et al.
Journal of Chemical Theory and Computation
|
June 18, 2024
Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters
Zheng Cheng, Hangrui Bi, Siyuan Liu, et al.
Journal of Chemical Theory and Computation
|
June 24, 2016
Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields
Mary J Van Vleet, Alston J Misquitta, Anthony J Stone, et al.
Journal of Chemical Theory and Computation
|
December 2, 2015
Is the Induction Energy Important for Modeling Organic Crystals?
Gareth W A Welch, Panagiotis G Karamertzanis, Alston J Misquitta, et al.
The Journal of Chemical Physics
|
August 18, 2012
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory
Gareth I G Griffiths, Alston J Misquitta, A Dominic Fortes, et al.
Nanoscale
|
November 9, 2019
X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide
Lei Tan, Alston J Misquitta, Andrei Sapelkin, et al.
Page
of 4