Browsing by author "Guevara Vela, José Manuel"

A QCT view of the interplay between hydrogen bonds and aromaticity in small CHON derivatives

Gallegos González, Miguel

; Barrena Espés, Daniel

; Guevara Vela, José Manuel

; Rocha Rinza, Tomás; Martín Pendás, Ángel

(2022)

Atoms in molecules in real space: a fertile field for chemical bonding

Martín Pendás, Ángel

; Francisco Miguélez, Evelio

; Suárez Rodríguez, Dimas

; Costales Castro, María Aurora

; Díaz Fernández, Natalia

; Munárriz Tabuenca, Julen

; Rocha Rinza, Tomás; Guevara Vela, José Manuel

(2023)

The bifunctional catalytic role of water clusters in the formation of acid rain

Romero Montalvo, E.; Guevara Vela, José Manuel

; Vallejo Narváez, W. E.; Costales Castro, María Aurora

; Martín Pendás, Ángel

; Hernández Rodríguez, M.; Rocha Rinza, Tomás (2017)

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

Jara Cortés, J.; Guevara Vela, José Manuel

; Martín Pendás, Ángel

; Hernández Trujillo, Jesús (2017)

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

Romero Montalvo, Eduardo; Guevara Vela, José Manuel

; Costales Castro, María Aurora

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (Royal Society of Chemistry, 2016-09-01)

DFT performance in the IQA energy partition of small water clusters

Jiménez Grávalos, Fernando

; Casals Sainz, José Luis; Francisco Miguélez, Evelio

; Rocha Rinza, Tomás; Martín Pendás, Ángel

; Guevara Vela, José Manuel

(2020)

Directing the crystal packing in triphenylphosphine gold(I) thiolates by ligand fluorination

Moreno Alcántar, Guillermo; Turcio García, Luis; Guevara Vela, José Manuel

; Romero Montalvo, Eduardo; Rocha Rinza, Tomás; Martín Pendás, Ángel

; Flores Álamo, Marcos; Torrens, Hugo (2020)

Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy

Casals Sainz, José Luis; Guevara Vela, José Manuel

; Francisco Miguélez, Evelio

; Rocha Rinza, Tomás; Martín Pendás, Ángel

(2020)

Enlace químico en Topología Química Cuántica: enlaces de hidrógeno y otros

Guevara Vela, José Manuel

(2019-06-21)

Exotic Bonding Regimes Uncovered in Excited States

Casals Sainz, José Luis; Jara Cortés, J.; Hernández Trujillo, J.; Guevara Vela, José Manuel

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2019)

H-bond weakening through π systems: Resonance-Impaired Hydrogen Bonds (RIHB)

Guevara Vela, José Manuel

; Romero Montalvo, Eduardo; Río Lima, Alejandra del; Martín Pendás, Ángel

; Hernández Rodríguez, Marcos; Rocha Rinza, Tomás (2017)

Halogen Bonds in Clathrate Cages: A Real Space Perspective

Guevara Vela, José Manuel

; Ochoa Resendiz, D.; Costales Castro, María Aurora

; Hernández Lamoneda, R.; Martín Pendás, Ángel

(2018)

Hydrogen bond cooperativity and anticooperativity within the water hexamer

Guevara Vela, José Manuel

; Romero Montalvo, Eduardo; Mora Gómez, V. A.; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2016)

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Guevara Vela, José Manuel

; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Hernández Trujillo, Jesús; Christiansen, Ove; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2013)

Interacting quantum atoms: a review

Guevara Vela, José Manuel

; Francisco Miguélez, Evelio

; Rocha Rinza, Tomás; Martín Pendás, Ángel

(2020)

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

Guevara Vela, José Manuel

; Romero Montalvo, Eduardo; Costales Castro, María Aurora

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (Royal Society of Chemistry, 2016-07-12)

NNAIMQ: a neural network model for predicting QTAIM charges

Gallegos González, Miguel

; Guevara Vela, José Manuel

; Martín Pendás, Ángel

(2022)

On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds

Guevara Vela, José Manuel

; Gallegos González, Miguel

; Valentín Rodríguez, M. A.; Costales Castro, María Aurora

; Rocha Rinza, T.; Martín Pendás, Ángel

(2021)

On the strength of hydrogen bonding within water clusters on the coordination limit

Castor Villegas, Víctor Manuel; Guevara Vela, José Manuel

; Vallejo Narváez, W. E.; Martín Pendás, Ángel

; Rocha Rinza, Tomás; Fernández Alarcon, Alberto

(2020)

p-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)

Moreno Alcántar, G.; Hess, K.; Guevara Vela, José Manuel

; Rocha Rinza, Tomás; Martín Pendás, Ángel

; Flores Álamo, M.; Torrens, H. (2017)

Browsing by author "Guevara Vela, José Manuel"

A QCT view of the interplay between hydrogen bonds and aromaticity in small CHON derivatives ﻿

Atoms in molecules in real space: a fertile field for chemical bonding ﻿

The bifunctional catalytic role of water clusters in the formation of acid rain ﻿

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective ﻿

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde ﻿

DFT performance in the IQA energy partition of small water clusters ﻿

Directing the crystal packing in triphenylphosphine gold(I) thiolates by ligand fluorination ﻿

Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy ﻿

Enlace químico en Topología Química Cuántica: enlaces de hidrógeno y otros ﻿

Exotic Bonding Regimes Uncovered in Excited States ﻿

H-bond weakening through π systems: Resonance-Impaired Hydrogen Bonds (RIHB) ﻿

Halogen Bonds in Clathrate Cages: A Real Space Perspective ﻿

Hydrogen bond cooperativity and anticooperativity within the water hexamer ﻿

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach ﻿

Interacting quantum atoms: a review ﻿

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective ﻿

NNAIMQ: a neural network model for predicting QTAIM charges ﻿

On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds ﻿

On the strength of hydrogen bonding within water clusters on the coordination limit ﻿

p-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i) ﻿

A QCT view of the interplay between hydrogen bonds and aromaticity in small CHON derivatives

Atoms in molecules in real space: a fertile field for chemical bonding

The bifunctional catalytic role of water clusters in the formation of acid rain

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

DFT performance in the IQA energy partition of small water clusters

Directing the crystal packing in triphenylphosphine gold(I) thiolates by ligand fluorination

Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy

Enlace químico en Topología Química Cuántica: enlaces de hidrógeno y otros

Exotic Bonding Regimes Uncovered in Excited States

H-bond weakening through π systems: Resonance-Impaired Hydrogen Bonds (RIHB)

Halogen Bonds in Clathrate Cages: A Real Space Perspective

Hydrogen bond cooperativity and anticooperativity within the water hexamer

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Interacting quantum atoms: a review

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

NNAIMQ: a neural network model for predicting QTAIM charges

On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds

On the strength of hydrogen bonding within water clusters on the coordination limit

p-Backbonding and non-covalent interactions in the JohnPhos and polyfluorothiolate complexes of gold(i)