Molecular Structure and IR Vibrational Analysis of 3-Acetamidophenol Using Hartree-Fock and Density Functional Theory Calculations

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations

Asian Journal of Chemistry ◽

10.14233/ajchem.2013.14622 ◽

2013 ◽

Vol 25 (12) ◽

pp. 6771-6776 ◽

Cited By ~ 1

Author(s):

M. Prasath ◽

S. Muthu

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Functional Theory ◽

Vibrational Assignments ◽

First Order ◽

The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2′-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2006.10.008 ◽

2007 ◽

Vol 67 (5) ◽

pp. 1201-1205 ◽

Cited By ~ 1

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree–Fock and density functional theory calculations of the molecular structure and the vibrational spectra of 2-tert-butyldithio-5-methyl-1,3,4-thiadiazole

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.12.030 ◽

2008 ◽

Vol 852 (1-3) ◽

pp. 87-92 ◽

Cited By ~ 8

Author(s):

H. Feki ◽

N. Fourati ◽

Y. Abid ◽

C. Minot

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Density Functional ◽

Functional Theory ◽

Anharmonic vibrational analysis of uracil by ab initio Hartree–Fock and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.013 ◽

2009 ◽

Vol 895 (1-3) ◽

pp. 18-20 ◽

Cited By ~ 9

Author(s):

Tabish Rasheed ◽

Shabbir Ahmad ◽

S.M. Afzal ◽

K. Rahimullah

Keyword(s):

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory ◽

Molecular structure and vibrational IR spectrum of ketene. Comparison of conventional ab initio post-Hartree—Fock and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)90081-0 ◽

1995 ◽

Vol 342 ◽

pp. 43-49 ◽

Cited By ~ 13

Author(s):

Józef S. Kwiatkowski ◽

Jerzy Leszczyński

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Ir Spectrum ◽

Density Functional ◽

Functional Theory ◽

Molecular Structure and Density Functional Theory Calculations of 3-(3-Nitrothien-2-yl)indole: Structural and Vibrational Analysis

Journal of Chemical Crystallography ◽

10.1007/s10870-014-0519-1 ◽

2014 ◽

Vol 44 (6) ◽

pp. 330-336 ◽

Cited By ~ 1

Author(s):

Kayed A. Abu-Safieh ◽

Monther A. Khanfar ◽

Musa I. El-Barghouthi ◽

Basem F. Ali

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Analysis ◽

Functional Theory

Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121090116 ◽

2021 ◽

Vol 15 (S1) ◽

pp. S22-S31

Author(s):

Sarvendra Kumar ◽

Surbhi ◽

M. K. Yadav

Keyword(s):

Thermodynamic Properties ◽

Density Functional ◽

Vibrational Analysis ◽

First Hyperpolarizability ◽

Functional Theory ◽

Hartree Fock ◽

Internal Coordinates ◽

Homo Lumo

MOLECULAR STRUCTURE, QUANTUM CHEMICAL AND SPECTROSCOPIC PROPERTIES OF 2,6–DIBROMONAPHTHALENE BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131834 ◽

2021 ◽

pp. 131834

Author(s):

Tevfik Raci SERTBAKAN ◽

Fatmanur ÖZÇELİK

Keyword(s):

Molecular Structure ◽

Quantum Chemical ◽

Density Functional ◽

Spectroscopic Properties ◽

Functional Theory

Molecular Structure and Hydrogen Bonding of 2-Aminoethanol, 1-Amino-2-Propanol, 3-Amino-1-Propanol, and Binary Mixtures with Water Studied by Fourier Transform Near-Infrared Spectroscopy and Density Functional Theory Calculations

Applied Spectroscopy ◽

10.1366/000370210790918445 ◽

2010 ◽

Vol 64 (3) ◽

pp. 351-359 ◽

Cited By ~ 21

Author(s):

Krzysztof Zdzisław Haufa ◽

Mirosław Antoni Czarnecki

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Fourier Transform ◽

Infrared Spectroscopy ◽

Near Infrared Spectroscopy ◽

Density Functional ◽

Near Infrared ◽

Functional Theory

Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00990b ◽

2018 ◽

Vol 20 (27) ◽

pp. 18844-18849 ◽

Cited By ~ 3

Author(s):

Hengxin Tan ◽

Yuanchang Li ◽

S. B. Zhang ◽

Wenhui Duan

Keyword(s):

Band Gap ◽

Density Functional ◽

Local Density ◽

Optimal Choice ◽

Functional Theory ◽

Hartree Fock ◽

Local Density Functional Theory ◽

Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.