E-LIB Suche - Ergebnisse für: Meana-Paneda, Ruben

1

Polyrate 2023: A computer program for the calculation of ch..:

Meana-Pañeda, Rubén ; Zheng, Jingjing ; Bao, Junwei Lucas...
Computer Physics Communications. 294 (2024) - p. 108933 , 2024

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

2

Small, solubilized platinum nanocrystals consist of an orde..:

Wietfeldt, Henry ; Meana-Pañeda, Rubén ; Machello, Chiara...
Communications Chemistry. 7 (2024) 1 - p. , 2024

Link: https://doi.org/10.1038/..

3

Obtaining QM/MM binding free energies in the SAMPL8 drugs o..:

Hudson, Phillip S. ; Aviat, Félix ; Meana-Pañeda, Rubén...
Journal of Computer-Aided Molecular Design. 36 (2022) 4 - p. 263-277 , 2022

Link: https://doi.org/10.1007/..

4

Erratum: "Potential energy surface of triplet N2O2" [J. Che..:

Varga, Zoltan ; Meana-Pañeda, Rubén ; Song, Guoliang..
The Journal of Chemical Physics. 157 (2022) 23 - p. , 2022

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

5

A replica exchange umbrella sampling (REUS) approach to pre..:

Ghorbani, Mahdi ; Hudson, Phillip S. ; Jones, Michael R....
Journal of Computer-Aided Molecular Design. 35 (2021) 5 - p. 667-677 , 2021

Link: https://doi.org/10.1007/..

6

Direct diabatization and analytic representation of coupled..:

Shu, Yinan ; Kryven, Joanna ; Sampaio de Oliveira-Filho, Antonio Gustavo...
The Journal of Chemical Physics. 151 (2019) 10 - p. , 2019

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

7

Computational Kinetics by Variational Transition-State Theo..:

Meana-Pañeda, Rubén ; Xu, Xuefei ; Ma, He.
The Journal of Physical Chemistry A. 121 (2017) 8 - p. 1693-1707 , 2017

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

8

Anharmonicity of Coupled Torsions: The Extended Two-Dimensi..:

Simón-Carballido, Luis ; Bao, Junwei Lucas ; Alves, Tiago Vinicius...
Journal of Chemical Theory and Computation. 13 (2017) 8 - p. 3478-3492 , 2017

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

9

An Ancient Fingerprint Indicates the Common Ancestry of Ros..:

Laurino, Paola ; Tóth-Petróczy, Ágnes ; Meana-Pañeda, Rubén...
PLOS Biology. 14 (2016) 3 - p. e1002396 , 2016

Link: https://doi.org/10.1371/..

10

Potential energy surface of triplet N2O2:

Varga, Zoltan ; Meana-Pañeda, Rubén ; Song, Guoliang..
The Journal of Chemical Physics. 144 (2016) 2 - p. , 2016

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

11

A quasiclassical trajectory study of the N2(X1Σ) + O(3P) → ..:

Lin, Wei ; Meana-Pañeda, Rubén ; Varga, Zoltan.
The Journal of Chemical Physics. 144 (2016) 23 - p. , 2016

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

12

Multi-path variational transition state theory for chiral m..:

Bao, Junwei Lucas ; Meana-Pañeda, Rubén ; Truhlar, Donald G.
Chemical Science. 6 (2015) 10 - p. 5866-5881 , 2015

Link: https://doi.org/10.1039/..

13

Atomic Oxygen Recombination at Surface Defects on Reconstru..:

Meana-Pañeda, Rubén ; Paukku, Yuliya ; Duanmu, Kaining...
The Journal of Physical Chemistry C. 119 (2015) 17 - p. 9287-9301 , 2015

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

14

Army ants tunneling for classical simulations:

Zheng, Jingjing ; Xu, Xuefei ; Meana-Pañeda, Rubén.
Chem. Sci.. 5 (2014) 5 - p. 2091-2099 , 2014

Link: https://doi.org/10.1039/..

15

A Convergent Approach to the Dioxaadamantane Core of (±)-Te..:

Lago-Santomé, Hugo ; Meana-Pañeda, Rubén ; Alonso, Ricardo
The Journal of Organic Chemistry. 79 (2014) 10 - p. 4300-4305 , 2014

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