Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions

(2018) Guilherme Colherinhas et al.   JOURNAL OF MOLECULAR MODELING

Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands

(2018) Amina Guelai et al.   JOURNAL OF MOLECULAR MODELING

Qualitative and quantitative approach towards the molecular understanding of structural, vibrational and optical features of urea ninhydrin monohydrate

(2017) V. Sasikala et al.   MATERIALS CHEMISTRY AND PHYSICS

Comparative structural and vibrational study of the four lowest energy conformers of serotonin

(2017) Omkant Jha et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material

(2017) Sümeyye Altürk et al.   Computational and Theoretical Chemistry

Vibrational (FT-IR, FT-Raman) and UV–Visible spectroscopic studies, HOMO–LUMO, NBO, NLO and MEP analysis of Benzyl (imino (1H-pyrazol-1-yl) methyl) carbamate using DFT calculaions

(2016) Y.B. Shankar Rao et al.   JOURNAL OF MOLECULAR STRUCTURE

Vibrational analysis, NBO analysis, NMR, UV–VIS, hyperpolarizability analysis of Trimethadione by density functional theory

(2015) S.P. Vijayachamundeeswari et al.   JOURNAL OF MOLECULAR STRUCTURE

Vibrational analysis using FT-IR, FT-Raman spectra and HF–DFT methods and NBO, NLO, NMR, HOMO–LUMO, UV and electronic transitions studies on 2,2,4-trimethyl pentane

(2015) A. Suvitha et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Cross Sections for Positron Impact with 2,2,4-Trimethylpentane

(2014) Luca Chiari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis

(2011) Davut Avcı   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Experimental and density functional studies on 4-(3,4-dihydroxybenzylideneamino)antipyrine, and 4-(2,3,4-trihydroxybenzylideneamino)antipyrine

(2009) Yu-Xi Sun et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Ab initio HF and DFT calculations on an organic non-linear optical material

(2009) Davut Avcı et al.   STRUCTURAL CHEMISTRY

Conformational Dependence of Vibrational Spectra in Some Branched Octanes: 3,3‐ and 2,2‐Dimethylhexanes*

(2008) S. Mouatarif et al.   SPECTROSCOPY LETTERS

Growth and characterization of a new semi organic NLO material: L-tyrosine hydrochloride

(2007) S. Natarajan et al.   CRYSTAL RESEARCH AND TECHNOLOGY