Chemistry
Listando 14 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article
Beyond the Classical Electron-Sharing and Dative Bond Picture: The Case of Spin-Polarized Bond
Salvador, Pedro; Vos, Eva; Corral, Ines; Andrada, Diego M.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2020)
DOI /
10.1002/anie.202010948
Green published, Gold other
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40
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Article
Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes
Gimferrer, Marti; Danes, Sergi; Andrada, Diego M.; Salvador, Pedro
INORGANIC CHEMISTRY
(2021)
DOI /
10.1021/acs.inorgchem.1c02252
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50
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Article
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Besalu-Sala, Pau; Sitkiewicz, Sebastian P.; Salvador, Pedro; Matito, Eduard; Luis, Josep M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2020)
DOI /
10.1039/d0cp01291b
Green accepted
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15
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Article
Computational Monitoring of Oxidation States in Olefin Metathesis
Gimferrer, Marti; Salvador, Pedro; Poater, Albert
ORGANOMETALLICS
0276-7333 (2019)
DOI /
10.1021/acs.organomet.9b00591
Mentions
22
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Article
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods
Gimferrer, Marti; Van der Mynsbrugge, Jeroen; Bell, Alexis T.; Salvador, Pedro; Head-Gordon, Martin
INORGANIC CHEMISTRY
0020-1669 (2020)
DOI /
10.1021/acs.inorgchem.0c02405
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17
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Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index
Gimferrer, Marti; Aldossary, Abdulrahman; Salvador, Pedro; Head-Gordon, Martin
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
DOI /
10.1021/acs.jctc.1c01011
Mentions
14
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Article
Origin-Independent Decomposition of the Static Polarizability
Montilla, Marc; Luis, Josep M.; Salvador, Pedro
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2021)
DOI /
10.1021/acs.jctc.0c00926
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14
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An Objective Alternative to IUPAC's Approach To Assign Oxidation States
Postils, Veronica; Delgado-Alonso, Carlos; Luis, Josep M.; Salvador, Pedro
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2018)
DOI /
10.1002/anie.201802745
Green accepted
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12
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Article
Accurate Fe-57 Mossbauer Parameters from General Gaussian Basis Sets
Comas-Vila, Gerard; Salvador, Pedro
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
DOI /
10.1021/acs.jctc.1c00722
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7
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Article
Insights into mechanism and selectivity in ruthenium(ii)-catalysed ortho-arylation reactions directed by Lewis basic groups
McIntyre, Jamie; Mayoral-Soler, Irene; Salvador, Pedro; Poater, Albert; Nelson, David J.
CATALYSIS SCIENCE & TECHNOLOGY
2044-4753 (2018)
DOI /
10.1039/c8cy00592c
Green accepted
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4
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Article
Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Gimferrer, Marti; Comas-Vila, Gerard; Salvador, Pedro
MOLECULES
(2020)
DOI /
10.3390/molecules25010234
Green published, Gold
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3
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Review
Bent and Linear {CoNO}(8) Entities: Structure and Bonding in a Prototypic Class of Nitrosyls
Popp, Jens; Riggenmann, Tobias; Schroeder, Daniel; Ampssler, Torsten; Salvador, Pedro; Kluefers, Peter
INORGANIC CHEMISTRY
0020-1669 (2021)
DOI /
10.1021/acs.inorgchem.1c00998
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3
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Article
A basis set superposition error-free second-order perturbation theory from Hermitian chemical Hamiltonian approach self-consistent field canonic orbitals
Salvador, Pedro; Mayer, Istvan
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
0020-7608 (2021)
DOI /
10.1002/qua.26777
Green published, Hybrid
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3
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Article
Not Guilty on Every Count: The "Non-Innocent" Nitrosyl Ligand in the Framework of IUPAC ' s Oxidation-State Formalism
Ampssler, Torsten; Monsch, Georg; Popp, Jens; Riggenmann, Tobias; Salvador, Pedro; Schroeder, Daniel; Kluefers, Peter
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2020)
DOI /
10.1002/anie.202003122
Gold other, Green published
