Works matching IS 14394235 AND DT 2022 AND VI 23 AND IP 8

Results: 16

Cover Feature: Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)2 Complexes and Lewis Bases: An ab initio Study (ChemPhysChem 8/2022)

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200010

By:

De las Nieves Piña, María;
Burguera, Sergi;
Buils, Jordi;
Àngel Crespí, Miquel;
Ernesto Morales, Julian;
Pons, Jordi;
Bauzá, Antonio;
Frontera, Antonio

Publication type:

Article

Cover Feature: Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)2 Complexes and Lewis Bases: An ab initio Study (ChemPhysChem 8/2022).

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200010

By:

De las Nieves Piña, María;
Burguera, Sergi;
Buils, Jordi;
Àngel Crespí, Miquel;
Ernesto Morales, Julian;
Pons, Jordi;
Bauzá, Antonio;
Frontera, Antonio

Publication type:

Article

Theoretical Modeling of the Metal‐Organic Precursors of Anthracene‐Based Covalent Networks on Surfaces.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202100877

By:

Lisiecki, Jakub;
Szabelski, Paweł

Publication type:

Article

Properties of Bulk In‐Pt Intermetallic Compounds in Methanol Steam Reforming.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200074

By:

Köwitsch, Nicolas;
Barth, Stefan;
Ploner, Kevin;
Blume, Raoul;
Teschner, Detre;
Penner, Simon;
Armbrüster, Marc

Publication type:

Article

Front Cover: Uncertainty Quantification of Reactivity Scales (ChemPhysChem 8/2022).

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200197

By:

Proppe, Jonny;
Kircher, Johannes

Publication type:

Article

Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200098

By:

Ernst, Michelle;
Gryn'ova, Ganna

Publication type:

Article

Different Bonding Defects on Dual‐Metal Single‐Atom Electrocatalyst CoZnN6(OH) for Oxygen Reduction Reaction.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202100902

By:

Zhao, Mengyuan;
Gan, Guoyou;
Zhang, Qiuju

Publication type:

Article

Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO2 Electroreduction Reaction.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200024

By:

Lambie, Stephanie;
Low, Jian Liang;
Gaston, Nicola;
Paulus, Beate

Publication type:

Article

Uncertainty Quantification of Reactivity Scales.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200195

By:

Proppe, Jonny;
Kircher, Johannes

Publication type:

Article

Spatial and Electronic Structures of BeB8 and MgB8: How far Does the Analogy Go?

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200070

By:

Đorđević, Slađana;
Radenković, Slavko

Publication type:

Article

Uncertainty Quantification of Reactivity Scales**.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200061

By:

Proppe, Jonny;
Kircher, Johannes

Publication type:

Article

Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO‐Dehydrogenase? Answers from Theory.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200053

By:

Rovaletti, Anna;
Moro, Giorgio;
Cosentino, Ugo;
Ryde, Ulf;
Greco, Claudio

Publication type:

Article

Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A2Σ+) by H2 Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200039

By:

Han, Shanyu;
de Oliveira‐Filho, Antonio G. S.;
Shu, Yinan;
Truhlar, Donald G.;
Guo, Hua

Publication type:

Article

Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200035

By:

Vanzan, Mirko;
Jones, Robert M.;
Corni, Stefano;
D'Agosta, Roberto;
Baletto, Francesca

Publication type:

Article

Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)2 Complexes and Lewis Bases: An ab initio Study.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202200010

By:

De las Nieves Piña, María;
Burguera, Sergi;
Buils, Jordi;
Àngel Crespí, Miquel;
Ernesto Morales, Julian;
Pons, Jordi;
Bauzá, Antonio;
Frontera, Antonio

Publication type:

Article

Radical‐Enhanced Intersystem Crossing in Perylene‐Oxoverdazyl Radical Dyads.

Published in:

ChemPhysChem, 2022, v. 23, n. 8, p. 1, doi. 10.1002/cphc.202100912

By:

Imran, Muhammad;
Taddei, Maria;
Sukhanov, Andrey A.;
Bussotti, Laura;
Ni, Wenjun;
Foggi, Paolo;
Gurzadyan, Gagik G.;
Zhao, Jianzhang;
Di Donato, Mariangela;
Voronkova, Violeta K.

Publication type:

Article

Works matching IS 14394235 AND DT 2022 AND VI 23 AND IP 8

Cover Feature: Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)<sub>2</sub> Complexes and Lewis Bases: An ab initio Study (ChemPhysChem 8/2022)

Cover Feature: Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)<sub>2</sub> Complexes and Lewis Bases: An ab initio Study (ChemPhysChem 8/2022).

Theoretical Modeling of the Metal‐Organic Precursors of Anthracene‐Based Covalent Networks on Surfaces.

Properties of Bulk In‐Pt Intermetallic Compounds in Methanol Steam Reforming.

Front Cover: Uncertainty Quantification of Reactivity Scales (ChemPhysChem 8/2022).

Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective.

Different Bonding Defects on Dual‐Metal Single‐Atom Electrocatalyst CoZnN<sub>6</sub>(OH) for Oxygen Reduction Reaction.

Catalytic Potential of Post‐Transition Metal Doped Graphene‐Based Single‐Atom Catalysts for the CO<sub>2</sub> Electroreduction Reaction.

Uncertainty Quantification of Reactivity Scales.

Spatial and Electronic Structures of BeB<sub>8</sub> and MgB<sub>8</sub>: How far Does the Analogy Go?

Uncertainty Quantification of Reactivity Scales**.

Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO‐Dehydrogenase? Answers from Theory.

Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A<sup>2</sup>Σ<sup>+</sup>) by H<sub>2</sub> Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix.

Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties.

Substituent Effects in π‐Hole Regium Bonding Interactions Between Au(p‐X‐Py)<sub>2</sub> Complexes and Lewis Bases: An ab initio Study.

Radical‐Enhanced Intersystem Crossing in Perylene‐Oxoverdazyl Radical Dyads.