Journal of Physical & Theoretical Chemistry - Articles List

Keywords = NBO analysis

The effects of isomerism and side chain mutation on binding energy and NMR/NQR tensors of L-methionylasparagine and L-asparagylmethionine

Volume 14, Issue 4, January 2018, Pages 369-378

Arezoo - Tahan

Quantum Chemical Modeling of 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate: Molecular Structure, Spectroscopic (FT-IR, NMR, UV) Investigations, FMO, MEP and NBO Analysis Based on HF and DFT Calculations

Volume 14, Issue 2, July 2017, Pages 111-126

Mehdi Nouri Angoran; Ali Ramazani; Masoome Sheikhi

Quantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations

Volume 14, Issue 1, April 2017, Pages 34-47

Masoome Sheikhi; Siyamak Shahab; Ali Ramazani

Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations

Volume 13, Issue 3, November 2016, Pages 277-288

Masoome Sheikhi; Siyamak Shahab

Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study

Volume 13, Issue 2, September 2016, Pages 155-169

Masoome Sheikhi; Ebrahim Balali; Hadi Lari

Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties

Volume 10, Issue 3, October 2013, Pages 171-187

Nasrin Zeighami; Asadollah Boshra; Ahmad Reza Oliaey

NBO Analysis of Structural and Electronic Properties in B30N20

Volume 10, Issue 1, April 2013, Pages 1-9

Rahim Esmkhani; Majid Monajjemi

A Comparative DFT Study on Structural and Electronic Properties of C24 and Some of Its Derivatives: C12B6N6, B6N6C12 and B12N12

Volume 8, Issue 4, January 2012, Pages 69-76

M. Anafche; F. Naderi

Journal of Physical & Theoretical Chemistry

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