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Results: 1576

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

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

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies
J Polym Res, 2022, 29, ASAP-
DOI: 10.1007/s10965-022-03050-1
Keywords: Catalysis, Density Functional Theory

Marco Galeotti, Laia Vicens, Michela Salamone, Miquel Costas, Massimo Bietti
Resolving Oxygenation Pathways in Manganese-Catalyzed C(sp³ )–H Functionalization via Radical and Cationic Intermediates
J. Am. Chem. Soc., 2022, 144, 7391-7401
DOI: 10.1021/jacs.2c01466
Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Junkai Liu, Haoke Zhang, Lianrui Hu, Jun Wang, Jacky W.Y. Lam, Lluís Blancafort, BenZhong Tang
Through-Space Interaction of Tetraphenylethylene: What, Where, and How
J. Am. Chem. Soc., 2022, 144, 7901-7910
DOI: 10.1021/jacs.2c02381
Keywords: Excited states

Zhen Liu, Zi-Yang Qin, Ledong Zhu, Soumitra V. Athavale, Arkajyoti Sengupta, Zhi-Jun Jia, Marc Garcia-Borràs, K.N. Houk, FrancesH. Arnold
An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes
J. Am. Chem. Soc., 2022, 144, 80-85
DOI: 10.1021/jacs.1c11340
Keywords: Enzyme design, Metalloproteins