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Physical Review Letters
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April 26, 2018
Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems
Thomas D Swinburne, Mihai-Cosmin Marinica
The Journal of Chemical Physics
|
October 10, 2015
Using Bayes formula to estimate rates of rare events in transition path sampling simulations
Pierre Terrier, Mihai-Cosmin Marinica, Manuel Athènes
The Journal of Chemical Physics
|
November 28, 2012
Estimating time-correlation functions by sampling and unbiasing dynamically activated events
Manuel Athènes, Mihai-Cosmin Marinica, Thomas Jourdan
Nature Materials
|
August 14, 2012
Quantum effect on thermally activated glide of dislocations
Laurent Proville, David Rodney, Mihai-Cosmin Marinica
Nature Communications
|
December 7, 2025
Score matching the descriptor density of states for model-agnostic free energy estimation
Thomas D Swinburne, Clovis Lapointe, Mihai-Cosmin Marinica
Journal of Chemical Theory and Computation
|
June 4, 2020
Extrapolating Unconverged GW Energies up to the Complete Basis Set Limit with Linear Regression
Fabien Bruneval, Ivan Maliyov, Clovis Lapointe, et al.
The Journal of Chemical Physics
|
March 18, 2014
Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting
Lingling Cao, Gabriel Stoltz, Tony Lelièvre, et al.
Journal of Chemical Theory and Computation
|
September 8, 2022
On Sampling Minimum Energy Path
Mouad Ramil, Caroline Boudier, Alexandra M Goryaeva, et al.
Nature Communications
|
September 18, 2020
Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores
Alexandra M Goryaeva, Clovis Lapointe, Chendi Dai, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 21, 2022
Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science
Jacopo Baima, Alexandra M Goryaeva, Thomas D Swinburne, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
Physical Review Letters
|
April 26, 2018
Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems
Thomas D Swinburne, Mihai-Cosmin Marinica
The Journal of Chemical Physics
|
October 10, 2015
Using Bayes formula to estimate rates of rare events in transition path sampling simulations
Pierre Terrier, Mihai-Cosmin Marinica, Manuel Athènes
The Journal of Chemical Physics
|
November 28, 2012
Estimating time-correlation functions by sampling and unbiasing dynamically activated events
Manuel Athènes, Mihai-Cosmin Marinica, Thomas Jourdan
Nature Materials
|
August 14, 2012
Quantum effect on thermally activated glide of dislocations
Laurent Proville, David Rodney, Mihai-Cosmin Marinica
Nature Communications
|
December 7, 2025
Score matching the descriptor density of states for model-agnostic free energy estimation
Thomas D Swinburne, Clovis Lapointe, Mihai-Cosmin Marinica
Journal of Chemical Theory and Computation
|
June 4, 2020
Extrapolating Unconverged GW Energies up to the Complete Basis Set Limit with Linear Regression
Fabien Bruneval, Ivan Maliyov, Clovis Lapointe, et al.
The Journal of Chemical Physics
|
March 18, 2014
Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting
Lingling Cao, Gabriel Stoltz, Tony Lelièvre, et al.
Journal of Chemical Theory and Computation
|
September 8, 2022
On Sampling Minimum Energy Path
Mouad Ramil, Caroline Boudier, Alexandra M Goryaeva, et al.
Nature Communications
|
September 18, 2020
Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores
Alexandra M Goryaeva, Clovis Lapointe, Chendi Dai, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 21, 2022
Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science
Jacopo Baima, Alexandra M Goryaeva, Thomas D Swinburne, et al.
Page
of 2