Browsing by author "Rocha Rinza, Tomás"

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)

Application of electron delocalization indicators in the study of electrophilic aromatic substitution reactions

García Revilla, Marco Antonio

; Rocha Rinza, Tomás (2011)

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)

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)

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2015)

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)

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

Holguín Gallego, Fernando José; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2016)

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

Ruiz, Isela; Matito, E.; Holguín-Gallego, F. J.; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2016)

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)

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)

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)

Partition of electronic excitation energies: The IQA/EOM-CCSD method

Fernández Alarcon, Alberto

; Casals Sainz, José Luis; Guevara Vela, José Manuel

; Costales Castro, María Aurora

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

; Rocha Rinza, Tomás (2019)

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

Francisco Miguélez, Evelio

; Casals Sainz, José Luis; Rocha Rinza, Tomás; Martín Pendás, Ángel

(2016)

Browsing by author "Rocha Rinza, Tomás"

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

Application of electron delocalization indicators in the study of electrophilic aromatic substitution reactions ﻿

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 ﻿

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 ﻿

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory ﻿

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

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities ﻿

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition ﻿

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

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 ﻿

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) ﻿

Partition of electronic excitation energies: The IQA/EOM-CCSD method ﻿

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach ﻿

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

Application of electron delocalization indicators in the study of electrophilic aromatic substitution reactions

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

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

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

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

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

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

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

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)

Partition of electronic excitation energies: The IQA/EOM-CCSD method

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach