Physicochemical characterization of environmental mutagens: 3-nitro-6-azabenzo[a]pyrene and its N-oxide derivative

Ionization energy and electron affinity of oligoglycines: a CAM-B3LYP density functional theory study

(2012) Andrea Alparone   MONATSHEFTE FUR CHEMIE

Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine

(2011) Andrea Alparone   CHEMICAL PHYSICS LETTERS

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

(2011) K. Lopata et al.   Journal of Chemical Theory and Computation

Quantum Chemical Research on Structures, Linear and Nonlinear Optical Properties of the Li@n-Acenes Salt (n= 1, 2, 3, and 4)

(2011) Cui-Cui Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

(2011) D. Arul Dhas et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

FT-IR, FT-Raman spectroscopy and computational study of (E)-4-((anthracen-9-ylmethylene)amino)-N-carbamimidoylbenzene sulfonamide

(2011) Asha Chandran et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis, characterization, crystal structure and DFT studies on 1′,3′-dihydrospiro[fluorene-9,2′-perimidine]

(2011) Zhuomin Li et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Computational note on the structure and vibrational spectra of organic micropollutants: 1-Ethylnaphthalene and 2-ethylnaphthalene

(2011) Andrea Alparone et al.   Computational and Theoretical Chemistry

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

(2010) P.B. Nagabalasubramanian et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

(2009) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

Graph–topological approach to magnetic properties of benzenoid hydrocarbons

(2009) Arkadiusz Ciesielski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The spectroscopic FT-IR gas phase, FT-IR, FT-Raman, polarizabilities analysis of Naphthoic acid by density functional methods

(2009) S. Chandra et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Vibrational spectra and normal coordinate analysis of plant growth regulator 1-naphthalene acetamide

(2009) C. Ravikumar et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers

(2008) Vito Librando et al.   JOURNAL OF HAZARDOUS MATERIALS

Electronic properties of some nitrobenzo[a]pyrene isomers: a possible relationship to mutagenic activity

(2008) Vito Librando et al.   JOURNAL OF MOLECULAR MODELING

Computational study on dipole moment, polarizability and second hyperpolarizability of nitronaphthalenes

(2008) Vito Librando et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

FTIR, FT-Raman, scaled quantum chemical studies of the structure and vibrational spectra of 1,5-dinitronaphthalene

(2008) M. Arivazhagan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Vibrational spectroscopy and quantum chemical studies of 1,6,7,12,13,18-hexaazatrinaphthylene and related compounds

(2008) Keith C. Gordon et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Infrared optical constants, dielectric constants, molar polarizabilities, transition moments, dipole moment derivatives and Raman spectrum of liquid cyclohexane

(2008) C. Dale Keefe et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY