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David Ferro-Costas

Showing results (11-20 of 20) with videos related to

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Journal of Chemical Information and Modeling|April 10, 2024
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D FormationDavid Ferro-Costas, Pedro A Sánchez-Murcia, Antonio Fernández-Ramos
Physical Chemistry Chemical Physics : PCCP|February 4, 2022
Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomersDavid Ferro-Costas, M Natália D S Cordeiro, Antonio Fernández-Ramos
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 21, 2016
How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent EffectsDavid Ferro-Costas, Evelio Francisco, Ángel Martín Pendás, et al.
Physical Chemistry Chemical Physics : PCCP|January 18, 2022
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomersDavid Ferro-Costas, M Natália D S Cordeiro, Antonio Fernández-Ramos
Physical Chemistry Chemical Physics : PCCP|July 14, 2015
Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holesDavid Ferro-Costas, Evelio Francisco, Ángel Martín Pendás, et al.
Physical Chemistry Chemical Physics : PCCP|April 9, 2014
Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in moleculesDavid Ferro-Costas, Angel Martín Pendás, Leticia González, et al.
Journal of Computational Chemistry|August 24, 2012
A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: application to the Z effect in O=C-X-R and related unitsDavid Ferro-Costas, Nicolás Otero, Ana M Graña, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|January 31, 2024
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone ProductionThanh-Hiep Thi Le, David Ferro-Costas, Antonio Fernández-Ramos, et al.
Journal of Chemical Theory and Computation|January 7, 2020
Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous SolutionSuraj Kannath, Paweł Adamczyk, David Ferro-Costas, et al.
The Journal of Physical Chemistry. A|May 16, 2018
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol RadicalsDavid Ferro-Costas, Emilio Martínez-Núñez, Jesús Rodríguez-Otero, et al.
Pageof 2

Showing results (11-20 of 20) with videos related to

Sort By:
Pageof 2
You have reached the last page of results.This site can display upto 20 results.
Journal of Chemical Information and Modeling|April 10, 2024
Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D FormationDavid Ferro-Costas, Pedro A Sánchez-Murcia, Antonio Fernández-Ramos
Physical Chemistry Chemical Physics : PCCP|February 4, 2022
Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomersDavid Ferro-Costas, M Natália D S Cordeiro, Antonio Fernández-Ramos
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 21, 2016
How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent EffectsDavid Ferro-Costas, Evelio Francisco, Ángel Martín Pendás, et al.
Physical Chemistry Chemical Physics : PCCP|January 18, 2022
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomersDavid Ferro-Costas, M Natália D S Cordeiro, Antonio Fernández-Ramos
Physical Chemistry Chemical Physics : PCCP|July 14, 2015
Revisiting the carbonyl n → π* electronic excitation through topological eyes: expanding, enriching and enhancing the chemical language using electron number distribution functions and domain averaged Fermi holesDavid Ferro-Costas, Evelio Francisco, Ángel Martín Pendás, et al.
Physical Chemistry Chemical Physics : PCCP|April 9, 2014
Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in moleculesDavid Ferro-Costas, Angel Martín Pendás, Leticia González, et al.
Journal of Computational Chemistry|August 24, 2012
A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: application to the Z effect in O=C-X-R and related unitsDavid Ferro-Costas, Nicolás Otero, Ana M Graña, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|January 31, 2024
Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone ProductionThanh-Hiep Thi Le, David Ferro-Costas, Antonio Fernández-Ramos, et al.
Journal of Chemical Theory and Computation|January 7, 2020
Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous SolutionSuraj Kannath, Paweł Adamczyk, David Ferro-Costas, et al.
The Journal of Physical Chemistry. A|May 16, 2018
Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol RadicalsDavid Ferro-Costas, Emilio Martínez-Núñez, Jesús Rodríguez-Otero, et al.
Pageof 2