E-LIB Suche - Ergebnisse für: Marin‐Rimoldi, Eliseo

1

Cassandra: An open source Monte Carlo package for molecular..:

Shah, Jindal K. ; Marin‐Rimoldi, Eliseo ; Mullen, Ryan Gotchy...
Journal of Computational Chemistry. 38 (2017) 19 - p. 1727-1739 , 2017

Link: https://doi.org/10.1002/..

2

Assessment and Ranking of Difluoromethane (R32) and Pentafl..:

Agbodekhe, Barnabas ; Marin-Rimoldi, Eliseo ; Zhang, Yong..
Journal of Chemical & Engineering Data. 69 (2023) 2 - p. 427-444 , 2023

Link: https://doi.org/10.1021/..

3

Machine Learning-Enabled Development of Accurate Force Fiel..:

Wang, Ning ; Carlozo, Montana N. ; Marin-Rimoldi, Eliseo...
Journal of Chemical Theory and Computation. , 2023

Link: https://doi.org/10.1021/..

4

The MolSSI Driver Interface Project: A framework for standa..:

Barnes, Taylor A. ; Marin-Rimoldi, Eliseo ; Ellis, Samuel.
Computer Physics Communications. 261 (2021) - p. 107688 , 2021

Link: https://doi.org/10.1016/..

5

Perspective: Computational chemistry software and its advan..:

Krylov, Anna ; Windus, Theresa L. ; Barnes, Taylor...
The Journal of Chemical Physics. 149 (2018) 18 - p. , 2018

Link: https://doi.org/10.1063/..

6

Discrete Fractional Component Monte Carlo Simulation Study ..:

Yoo, Brian ; Marin-Rimoldi, Eliseo ; Mullen, Ryan Gotchy..
Langmuir. 33 (2017) 38 - p. 9793-9802 , 2017

Link: https://doi.org/10.1021/..

7

Monte Carlo simulations of water solubility in ionic liquid..:

Marin-Rimoldi, Eliseo ; Shah, Jindal K. ; Maginn, Edward J.
Fluid Phase Equilibria. 407 (2016) - p. 117-125 , 2016

Link: https://doi.org/10.1016/..

8

A Monte Carlo Simulation Study To Predict the Solubility of..:

Singh, Ramesh ; Marin-Rimoldi, Eliseo ; Maginn, Edward J.
Industrial & Engineering Chemistry Research. 54 (2014) 16 - p. 4385-4395 , 2014

Link: https://doi.org/10.1021/..

9

molssi-seamm/read_structure_step: Add support for bonds in ..:

Paul Saxe ; Eliseo Marin-Rimoldi ; seamm
https://github.com/molssi-seamm/read_structure_step/tree/2023.8.30. , 2023

Link: https://zenodo.org/recor..

10

molssi-seamm/molsystem: Enhancements to QCSchema support:

Paul Saxe ; seamm ; Sina Mostafanejad.
https://github.com/molssi-seamm/molsystem/tree/2023.3.30. , 2023

Link: https://zenodo.org/recor..

11

molssi-seamm/mopac_step: Bugfix: crash due to AUX file:

Paul Saxe ; seamm ; Eliseo Marin-Rimoldi..
https://github.com/molssi-seamm/mopac_step/tree/2023.6.5. , 2023

Link: https://zenodo.org/recor..

12

SEAMM: Simulation Environment for Atomistic and Molecular M..:

Nash, Jessica ; Marin-Rimoldi, Eliseo ; Saxe, Paul
https://github.com/molssi-seamm/seamm/tree/2023.8.30. , 2023

Link: https://zenodo.org/recor..

13

SEAMM: Simulation Environment for Atomistic and Molecular M..:

Nash, Jessica ; Marin-Rimoldi, Eliseo ; Saxe, Paul
https://github.com/molssi-seamm/seamm/tree/2023.7.10. , 2023

Link: https://zenodo.org/recor..

14

molssi-seamm/forcefield_step: Fixed F-P-F angle for PF6- in..:

Paul Saxe ; seamm ; Eliseo Marin-Rimoldi..
https://github.com/molssi-seamm/forcefield_step/tree/2023.9.6. , 2023

Link: https://zenodo.org/recor..

15

molssi-seamm/mopac_step: Bugfix in Lewis structure with bon..:

Paul Saxe ; seamm ; Eliseo Marin-Rimoldi..
https://github.com/molssi-seamm/mopac_step/tree/2023.7.24. , 2023

Link: https://zenodo.org/recor..