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Results: 1752

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

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: Link
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
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Jordi Soler, Sebastian Gergel, Cindy Klaus, StephanC. Hammer, Marc Garcia-Borràs
Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species
J. Am. Chem. Soc., 2022, 144, 15954-15968
DOI: 10.1021/jacs.2c02567
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Confined space, Enzyme design, Metalloproteins

Tong Wu, Khashayar Rajabimoghadam, Ankita Puri, DavidD. Hebert, YiLin Qiu, Sidney Eichelberger, MaximeA. Siegler, Marcel Swart, MichaelP. Hendrich, Isaac Garcia-Bosch
A 4H⁺ /4e^– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex
J. Am. Chem. Soc., 2022, 144, 16905-16915
DOI: 10.1021/jacs.2c05454
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Oxidation, Reaction mechanisms, Homogeneous catalysis