Collection

11th Congress on Electronic Structure: Principles and Applications (ESPA-2018)

Submission status: Closed

Articles (25 in this collection)

Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes

Authors (first, second and last of 8)
- Lisset Noriega
- María Eugenia Castro
- Francisco Javier Meléndez
- Content type: Regular Article
- Published: 11 October 2019
- Article: 122
Examination of the performance of semiempirical methods in QM/MM studies of the S_N2-like reaction of an adenylyl group transfer catalysed by ANT4′

Authors
- Sergio Martí
- Vicent Moliner
- Katarzyna Świderek
- Content type: Regular Article
- Published: 09 October 2019
- Article: 120
Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

Authors (first, second and last of 5)
- Oscar N. Ventura
- Martina Kieninger
- Vincenzo Barone
- Content type: Regular Article
- Published: 05 September 2019
- Article: 115
On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids

Authors (first, second and last of 12)
- Miguel Gallegos
- Sara Gil-Guerrero
- Aurora Costales
- Content type: Regular Article
- Published: 03 September 2019
- Article: 112
Size effects in charge migration in alkyne chains

Authors
- Victor Despré
- Alexander I. Kuleff
- Content type: Regular Article
- Published: 30 August 2019
- Article: 110
On the effect of charge and spin in He^(q)@X_nZ_12−nH ₁₂ ^{(
n−2)} molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}

Authors
- Josep M. Oliva-Enrich
- Douglas J. Klein
- Content type: Regular Article
- Published: 09 August 2019
- Article: 102
Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols

Authors
- L. Mammino
- Content type: Regular Article
- Published: 09 August 2019
- Article: 103
On the reductive hydrogenation process of gas-phase metal dioxides: H₂ activation or reduction of the metal center, what is more important?

Authors
- Patricio González-Navarrete
- Monica Calatayud
- Content type: Regular Article
- Published: 02 August 2019
- Article: 98
On the formation of propylene oxide from propylene in space: gas-phase reactions

Authors (first, second and last of 4)
- Enrico Bodo
- Giulia Bovolenta
- Riccardo Spezia
- Content type: Regular Article
- Published: 02 August 2019
- Article: 97
Performance of the NOF-MP2 method in hydrogen abstraction reactions

Authors
- Xabier Lopez
- Mario Piris
- Content type: Regular Article
- Published: 10 June 2019
- Article: 89
Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO₂(101) surface from first-principles calculations

Authors (first, second and last of 5)
- Lilian W. C. Paes
- J. Amaya Suarez
- Javier Fdez Sanz
- Content type: Regular Article
- Published: 08 June 2019
- Article: 88
Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor

Authors (first, second and last of 5)
- Antonio Francés-Monerris
- Philippe C. Gros
- Antonio Monari
- Content type: Regular Article
- Published: 06 June 2019
- Article: 86
Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture

Authors
- Walid Harb
- Francesca Ingrosso
- Manuel F. Ruiz-López
- Content type: Regular Article
- Published: 06 June 2019
- Article: 85
Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

Authors
- Norma Flores-Holguín
- Juan Frau
- Daniel Glossman-Mitnik
- Content type: Regular Article
- Published: 28 May 2019
- Article: 78
New insights into Fe–H\(_{2}\) and Fe–H\(^{-}\) bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study

Authors (first, second and last of 4)
- Małgorzata Z. Makoś
- Marek Freindorf
- Elfi Kraka
- Content type: Regular Article
- Published: 24 May 2019
- Article: 76
Microsolvation of lithium–phosphorus double helix: a DFT study

Authors (first, second and last of 4)
- Gourhari Jana
- Ruchi Jha
- Pratim Kumar Chattaraj
- Content type: Regular Article
- Published: 20 May 2019
- Article: 75
Gold(I)-catalyzed intermolecular dioxolane addition to alkynes: the role of water

Authors
- Yoana Fernández-Pulido
- Ramón López
- M. Isabel Menéndez
- Content type: Regular Article
- Published: 15 May 2019
- Article: 74
Effect of the alkyl substituent in NONOates derivatives on the reaction mechanism of NO liberation

Authors (first, second and last of 5)
- Violeta Rangel-Galván
- María Eugenia Castro
- Francisco Javier Meléndez
- Content type: Regular Article
- Published: 07 May 2019
- Article: 66
Theoretical determination of the OH-initiated oxidation rate constants of \({\alpha ,\omega }\)-dialkoxyfluoropolyethers

Authors
- Luís P. Viegas
- Content type: Regular Article
- Published: 06 May 2019
- Article: 65
Unravelling the reaction mechanism for the Claisen–Tishchenko condensation catalysed by Mn(I)-PNN complexes: a DFT study

Authors
- Luis Miguel Azofra
- Luigi Cavallo
- Content type: Regular Article
- Published: 30 April 2019
- Article: 64
Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives

Authors (first, second and last of 6)
- M. Merced Montero-Campillo
- Oriana Brea
- Manuel Yáñez
- Content type: Regular Article
- Published: 22 April 2019
- Article: 62
Differential many-body effects for initial and core ionic states: impact on XPS spectra

Authors
- Paul S. Bagus
- Carmen Sousa
- Francesc Illas
- Content type: Regular Article
- Published: 19 April 2019
- Article: 61
Role of intramolecular hydrogen bonds and electron withdrawing groups in the acidity of aldimines and ketimines: a density functional theory study

Authors (first, second and last of 5)
- Fernando Aguilar-Galindo
- Ana María Tuñón
- Sergio Díaz-Tendero
- Content type: Regular Article
- Published: 17 April 2019
- Article: 59
Chemical bonding in the hexamethylbenzene–SO²⁺ dication

Authors
- Lisa Pecher
- Sudip Pan
- Gernot Frenking
- Content type: Regular Article
- Published: 23 March 2019
- Article: 47
Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite

Authors
- Francisco Colmenero
- Joaquín Cobos
- Vicente Timón
- Content type: Regular Article
- Published: 21 March 2019
- Article: 46

11th Congress on Electronic Structure: Principles and Applications (ESPA-2018)

Articles (25 in this collection)

Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes

Examination of the performance of semiempirical methods in QM/MM studies of the S_N2-like reaction of an adenylyl group transfer catalysed by ANT4′

Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids

Size effects in charge migration in alkyne chains

On the effect of charge and spin in He^(q)@X_nZ_12−nH ₁₂ ^{(
n−2)} molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}

Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols

On the reductive hydrogenation process of gas-phase metal dioxides: H₂ activation or reduction of the metal center, what is more important?

On the formation of propylene oxide from propylene in space: gas-phase reactions

Performance of the NOF-MP2 method in hydrogen abstraction reactions

Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO₂(101) surface from first-principles calculations

Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor

Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture

Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

New insights into Fe–H\(_{2}\) and Fe–H\(^{-}\) bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study

Microsolvation of lithium–phosphorus double helix: a DFT study

Gold(I)-catalyzed intermolecular dioxolane addition to alkynes: the role of water

Effect of the alkyl substituent in NONOates derivatives on the reaction mechanism of NO liberation

Theoretical determination of the OH-initiated oxidation rate constants of \({\alpha ,\omega }\)-dialkoxyfluoropolyethers

Unravelling the reaction mechanism for the Claisen–Tishchenko condensation catalysed by Mn(I)-PNN complexes: a DFT study

Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives

Differential many-body effects for initial and core ionic states: impact on XPS spectra

Role of intramolecular hydrogen bonds and electron withdrawing groups in the acidity of aldimines and ketimines: a density functional theory study

Chemical bonding in the hexamethylbenzene–SO²⁺ dication

Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite

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11th Congress on Electronic Structure: Principles and Applications (ESPA-2018)

Articles (25 in this collection)

Authors (first, second and last of 8)

Authors

Authors (first, second and last of 5)

Authors (first, second and last of 12)

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Authors

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Authors (first, second and last of 4)

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Authors (first, second and last of 5)

Authors (first, second and last of 5)

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Authors (first, second and last of 4)

Authors (first, second and last of 4)

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