David Ferro-Costas

发表

Chemical reactivity from the vibrational ground-state level. The role of the tunneling path in the tautomerization of urea and derivatives.

A. Fernández-Ramos, Irea Mosquera-Lois, David Ferro-Costas, 2020, Physical chemistry chemical physics : PCCP.

TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids

A. Fernández-Ramos, Irea Mosquera-Lois, David Ferro-Costas, 2021, Journal of Cheminformatics.

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 Solution

D. Major, A. Fernández-Ramos, A. Dybala-Defratyka, 2020, Journal of chemical theory and computation.

A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules

A. Fernández-Ramos, David Ferro-Costas, 2020, Frontiers in Chemistry.

Anomeric effect in halogenated methanols: a quantum theory of atoms in molecules study.

Antonio Vila, David Ferro-Costas, Antonio Vila, 2013, The journal of physical chemistry. A.

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 units

Ricardo A. Mosquera, Nicolás Otero, David Ferro-Costas, 2012, J. Comput. Chem..

Excluding hyperconjugation from the Z conformational preference and investigating its origin: formic acid and beyond.

R. Mosquera, David Ferro-Costas, 2015, Physical chemistry chemical physics : PCCP.

Influence of the O-protonation in the O═C-O-Me Z preference. A QTAIM study.

R. Mosquera, David Ferro-Costas, 2013, The journal of physical chemistry. A.

Pilgrim: A thermal rate constant calculator and a chemical kinetics simulator

Donald G. Truhlar, David Ferro-Costas, Antonio Fernández-Ramos, 2020, Comput. Phys. Commun..

Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect.

R. Mosquera, David Ferro-Costas, 2013, Journal of chemical theory and computation.

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 holes.

Á. M. Pendás, E. Francisco, R. Mosquera, 2015, Physical chemistry chemical physics : PCCP.

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules.

Leticia González, David Ferro-Costas, L. González, 2014, Physical chemistry chemical physics : PCCP.

Exploring the versatility of the gCH topological electronegativity estimator

R. Mosquera, David Ferro-Costas, N. Ramos‐Berdullas, 2015 .

Computational and Theoretical Chemistry

R. Mosquera, David Ferro-Costas, N. Ramos‐Berdullas, 2015 .

Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

M. Natália D. S. Cordeiro, Donald G. Truhlar, David Ferro-Costas, 2018, Comput. Phys. Commun..

Revisiting Lewis dot structure weightings: a pair density perspective.

R. Mosquera, David Ferro-Costas, 2015, Physical chemistry chemical physics : PCCP.

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals.

A. Fernández-Ramos, J. Rodríguez-Otero, S. Vázquez, 2018, The journal of physical chemistry. A.

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects.

E. Francisco, R. Mosquera, Á. Martín Pendás, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

New computational tools for chemical kinetics: the Cathedral Package

A. Fernández-Ramos, David Ferro-Costas, 2023, Theoretical Chemistry Accounts.

Correction: An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers.

A. Fernández-Ramos, David Ferro-Costas, M. Cordeiro, 2022, Physical chemistry chemical physics : PCCP.

Integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: Application to the butanol isomers

A. Fernández-Ramos, David Ferro-Costas, M. Cordeiro, 2021, Physical Chemistry Chemical Physics.

Revisiting Lewis dot structure weightings: a pair density perspective.

R. Mosquera, David Ferro-Costas, 2015, Physical chemistry chemical physics : PCCP.

When valence bond wave functions are analyzed through QTAIM: Conceptual incompatibilities in H2

R. Mosquera, David Ferro-Costas, 2015 .