E-LIB Suche - Ergebnisse für: Ferro-Costas, D.

1

Reply to the 'Comment on "Methanol dimer formation drastica..:

Siebrand, W. ; Smedarchina, Z. ; Ferro-Costas, D...
Physical Chemistry Chemical Physics. 20 (2018) 12 - p. 8355-8357 , 2018

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

2

Unraveling the Catalytic Mechanism of β-Cyclodextrin in the..:

Ferro-Costas, David ; Sánchez-Murcia, Pedro A. ; Fernández-Ramos, Antonio
Journal of Chemical Information and Modeling. 64 (2024) 9 - p. 3865-3873 , 2024

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

3

Combined DFT and Kinetic Monte Carlo Study of UiO-66 Cataly..:

Le, Thanh-Hiep Thi ; Ferro-Costas, David ; Fernández-Ramos, Antonio.
The Journal of Physical Chemistry C. 128 (2024) 3 - p. 1049-1057 , 2024

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

4

New computational tools for chemical kinetics: the Cathedra..:

Ferro-Costas, David ; Fernández-Ramos, Antonio
Theoretical Chemistry Accounts. 142 (2023) 8 - p. , 2023

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

5

Perfusion-weighted software written in Python for DSC-MRI a..:

Fernández-Rodicio, Sabela ; Ferro-Costas, Gonzalo ; Sampedro-Viana, Ana...
Frontiers in Neuroinformatics. 17 (2023) - p. , 2023

Link: https://doi.org/10.3389/..

6

An integrated protocol to study hydrogen abstraction reacti..:

Ferro-Costas, David ; Cordeiro, M. Natália D. S. ; Fernández-Ramos, Antonio
Physical Chemistry Chemical Physics. 24 (2022) 5 - p. 3043-3058 , 2022

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

7

Correction: An integrated protocol to study hydrogen abstra..:

Ferro-Costas, David ; Cordeiro, M. Natália D. S. ; Fernández-Ramos, Antonio
Physical Chemistry Chemical Physics. 24 (2022) 7 - p. 4683-4683 , 2022

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

8

TorsiFlex: an automatic generator of torsional conformers. ..:

Ferro-Costas, David ; Mosquera-Lois, Irea ; Fernández-Ramos, Antonio
Journal of Cheminformatics. 13 (2021) 1 - p. , 2021

Link: https://doi.org/10.1186/..

9

Role of Microsolvation and Quantum Effects in the Accurate ..:

Kannath, Suraj ; Adamczyk, Paweł ; Ferro-Costas, David...
Journal of Chemical Theory and Computation. 16 (2020) 2 - p. 847-859 , 2020

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

10

A Combined Systematic-Stochastic Algorithm for the Conforma..:

Ferro-Costas, David ; Fernández-Ramos, Antonio
Frontiers in Chemistry. 8 (2020) - p. , 2020

Link: https://doi.org/10.3389/..

11

Chemical reactivity from the vibrational ground-state level..:

Mosquera-Lois, Irea ; Ferro-Costas, David ; Fernández-Ramos, Antonio
Physical Chemistry Chemical Physics. 22 (2020) 43 - p. 24951-24963 , 2020

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

12

Pilgrim: A thermal rate constant calculator and a chemical ..:

Ferro-Costas, David ; Truhlar, Donald G. ; Fernández-Ramos, Antonio
Computer Physics Communications. 256 (2020) - p. 107457 , 2020

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

13

Influence of Multiple Conformations and Paths on Rate Const..:

Ferro-Costas, David ; Martínez-Núñez, Emilio ; Rodríguez-Otero, Jesús...
The Journal of Physical Chemistry A. 122 (2018) 21 - p. 4790-4800 , 2018

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

14

Q2DTor: A program to treat torsional anharmonicity through ..:

Ferro-Costas, David ; Cordeiro, M. Natália D.S. ; Truhlar, Donald G..
Computer Physics Communications. 232 (2018) - p. 190-205 , 2018

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

15

Excluding hyperconjugation from the Z conformational prefer..:

Ferro-Costas, David ; Mosquera, Ricardo A.
Physical Chemistry Chemical Physics. 17 (2015) 40 - p. 26946-26954 , 2015

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