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Results: 1859

A. Vidal-López, S. Posada-Pérez, M. Solà, Poater A, V. D’ Elia
The importance of the bite angle of Metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions
GreenChE, 2022, 3, 180-187
DOI: 10.1016/j.gce.2021.12.010
OpenAccess: Link
Keywords: Catalysis, Chemical bonding, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Slađana Đorđević, Miquel Solà, Slavko Radenković
Aromaticity of Singlet and Triplet Boron Disk-like Clusters: A Test for Electron Counting Aromaticity Rules
Inorg. Chem., 2022, 61, 10116-10125
DOI: 10.1021/acs.inorgchem.2c01197
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Electron delocalization

Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, JosepM. Luis, Xavi Ribas
C_sp2 –H Amination Reactions Mediated by Metastable Pseudo-O Masked Aryl-Co^III -nitrene Species
Inorg. Chem., 2022, 61, 14075-14085
DOI: 10.1021/acs.inorgchem.2c02111
OpenAccess: Link
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

Edinson Medina, Christian Sandoval-Pauker, Pedro Salvador, Balazs Pinter
Mechanistic Insights into the Oxidative and Reductive Quenching Cycles of Transition Metal Photoredox Catalysts through Effective Oxidation State Analysis
Inorg. Chem., 2022, 61, 18923-18933
DOI: 10.1021/acs.inorgchem.2c02945
OpenAccess: Link
Keywords: Chemical bonding, Excited states, Real-space analysis

Slavko Radenković, Miquel Solà
Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States
Inorg. Chem., 2022, 62, 9578-9588
DOI: 10.1021/acs.inorgchem.3c01029
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Carla Magallon, Leonel Griego, Chi-Herng Hu, Anna Company, Xavi Ribas, Liviu M. Mirica
Organometallic Ni(II), Ni(III), and Ni(IV) Complexes Relevant to Carbon-Carbon and Carbon-Oxygen Bond Formation Reactions
Inorg. Chem. Front., 2022, 9, 1016-1022
DOI: 10.1039/D1QI01486B
OpenAccess: –
Keywords: High-valent metal complexes, Organometallics

Pedro Salvador, István Mayer
A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approachself‐consistent field canonic orbitals
Int J Quantum Chem, 2022, 122, e26777
DOI: 10.1002/qua.26777
OpenAccess: Link
Keywords: Ab initio theory, Chemical bonding

Małgorzata Domagała, Sílvia Simon, Marcin Palusiak
Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature
Int. J. Mol., 2022, 23, 233
DOI: 10.3390/ijms23010233
OpenAccess: Link
Keywords: Chemical bonding, Electron delocalization

Ramon Carbó-Dorca, Debraj Nath
Average energy and quantum similarity of a time dependent quantum system subject to Pöschl–Teller potential
J Math Chem, 2022, 60, 1-21
DOI: 10.1007/s10910-021-01318-3
OpenAccess: –
Keywords: Molecular similarity

Debraj Nath, Ramon Carbó-Dorca
Analysis of solutions of time-dependent Schrödinger equation of a particle trapped in a spherical box
J Math Chem, 2022, 60, 1089-1106
DOI: 10.1007/s10910-022-01350-x
OpenAccess: Link
Keywords: Molecular similarity