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Results: 1621

Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
Cage‐size effects on the encapsulation ofP by fullerenes
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26884
Keywords: Chemical bonding, Confined space, Density Functional Theory, Endohedral fullerenes, Real-space analysis

Sergei F. Vyboishchikov
A quick solvation energy estimator based on electronegativity equalization
J Comput Chem, 2022, [], ASAP-
DOI: 10.1002/jcc.26894
Keywords: Computational chemistry, Method development

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

Ramon Carbó-Dorca
A naïve HMO study of the casimir effect
J Math Chem, 2022, 60, 581-585
DOI: 10.1007/s10910-021-01323-6
Keywords: Molecular similarity

Debraj Nath, Ramon Carbó-Dorca
Quantum similarity index and Rényi complexity ratio of Kratzer type potential and compared with that of inverse square and Coulomb type potentials
J Math Chem, 2022, [], ASAP-
DOI: 10.1007/s10910-022-01414-y
Keywords: Molecular similarity

Yue Fu, Heyu Chen, Wenzhen Fu, Marc Garcia-Borràs, Yang Yang, Peng Liu
Engineered P450 Atom-Transfer Radical Cyclases are Bifunctional Biocatalysts: Reaction Mechanism and Origin of Enantioselectivity
J. Am. Chem. Soc., 2022, 144, 13344-13355
DOI: 10.1021/jacs.2c04937
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins