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Results: 103

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
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
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
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
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
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
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
Keywords: Molecular similarity

Carlos Castro Perelman, Ramon Carbó-Dorca
The Collatz conjecture and the quantum mechanical harmonic oscillator
J Math Chem, 2022, 60, 145-160
DOI: 10.1007/s10910-021-01296-6
Keywords: Molecular similarity

Krishnan Balasubramanian, Ramon Carbó-Dorca
Three conjectures on extended twin primes and the existence of isoboolean and singular primes inspired by relativistic quantum computing
J Math Chem, 2022, 60, 1571-1583
DOI: 10.1007/s10910-022-01364-5
Keywords: Molecular similarity

Ramon Carbó-Dorca
Shadows’ hypercube, vector spaces, and non-linear optimization of QSPR procedures
J Math Chem, 2022, 60, 283-310
DOI: 10.1007/s10910-021-01301-y
Keywords: Molecular similarity