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Faraday Discussions
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October 15, 2016
Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics
Mike O'Connor, Emanuele Paci, Simon McIntosh-Smith, et al.
The Journal of Chemical Physics
|
November 7, 2012
Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: power law rate coefficients in cyclisation reactions
Dmitrii V Shalashilin, Godfrey S Beddard, Emanuele Paci, et al.
The Journal of Physical Chemistry. A
|
April 21, 2021
Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation
Darya Shchepanovska, Robin J Shannon, Basile F E Curchod, et al.
The Journal of Physical Chemistry. A
|
June 23, 2009
Comment on "Primary atmospheric oxidation mechanism for toluene"
Michael E Jenkin, David R Glowacki, Andrew R Rickard, et al.
Chemical Science
|
February 15, 2020
Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices
Stephanie R Hare, Lars A Bratholm, David R Glowacki, et al.
Journal of Chemical Theory and Computation
|
July 20, 2021
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations
Robin J Shannon, Emilio Martínez-Núñez, Dmitrii V Shalashilin, et al.
The Journal of Physical Chemistry Letters
|
October 28, 2017
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
Simon J Bennie, Basile F E Curchod, Frederick R Manby, et al.
Journal of Chemical Theory and Computation
|
July 26, 2018
Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space
Robin J Shannon, Silvia Amabilino, Mike O'Connor, et al.
The Journal of Physical Chemistry Letters
|
August 22, 2015
Chemical Reaction Dynamics in Liquid Solutions
Andrew J Orr-Ewing, David R Glowacki, Stuart J Greaves, et al.
Expert Opinion on Drug Discovery
|
May 31, 2022
The emerging potential of interactive virtual reality in drug discovery
Rebecca K Walters, Ella M Gale, Jonathan Barnoud, et al.
Page
of 8
Search research articles
Search
Showing results (21-30 of 71) with videos related to
Sort By:
Page
of 8
Faraday Discussions
|
October 15, 2016
Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamics
Mike O'Connor, Emanuele Paci, Simon McIntosh-Smith, et al.
The Journal of Chemical Physics
|
November 7, 2012
Peptide kinetics from picoseconds to microseconds using boxed molecular dynamics: power law rate coefficients in cyclisation reactions
Dmitrii V Shalashilin, Godfrey S Beddard, Emanuele Paci, et al.
The Journal of Physical Chemistry. A
|
April 21, 2021
Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation
Darya Shchepanovska, Robin J Shannon, Basile F E Curchod, et al.
The Journal of Physical Chemistry. A
|
June 23, 2009
Comment on "Primary atmospheric oxidation mechanism for toluene"
Michael E Jenkin, David R Glowacki, Andrew R Rickard, et al.
Chemical Science
|
February 15, 2020
Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices
Stephanie R Hare, Lars A Bratholm, David R Glowacki, et al.
Journal of Chemical Theory and Computation
|
July 20, 2021
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations
Robin J Shannon, Emilio Martínez-Núñez, Dmitrii V Shalashilin, et al.
The Journal of Physical Chemistry Letters
|
October 28, 2017
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
Simon J Bennie, Basile F E Curchod, Frederick R Manby, et al.
Journal of Chemical Theory and Computation
|
July 26, 2018
Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space
Robin J Shannon, Silvia Amabilino, Mike O'Connor, et al.
The Journal of Physical Chemistry Letters
|
August 22, 2015
Chemical Reaction Dynamics in Liquid Solutions
Andrew J Orr-Ewing, David R Glowacki, Stuart J Greaves, et al.
Expert Opinion on Drug Discovery
|
May 31, 2022
The emerging potential of interactive virtual reality in drug discovery
Rebecca K Walters, Ella M Gale, Jonathan Barnoud, et al.
Page
of 8