Keywords: توزیع انرژی بالقوه; Gas phase terahertz spectroscopy; Potential energy distribution; Second-order Møller-Plesset perturbation theory; Density functional theory; Anharmonic calculations;
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Normal coordinate analysis of pyridine and its C2v2H-isotopomers. A new approach
Keywords: توزیع انرژی بالقوه; Pyridine; 2H-isotpomers; Normal coordinate analysis; Potential energy distribution; Density functional theory;
X-ray, DFT, FTIR and thermal study of the antimicrobial N-benzenesulfonyl-1H-1,2,3-benzotriazole
Keywords: توزیع انرژی بالقوه; N-benzenesulfonyl benzotriazole; Trypanosoma cruzi; 3D structure; FTIR; Thermal analysis; NBSBZT; N-benzenesulfonyl-1H-1,2,3-benzotriazole; BZT; Benzotriazole; SCXRD; Single Crystal X-ray Diffraction; XRPD; X-ray Powder Diffraction; DFT; Density Functiona
Quinones in the A1 binding site in photosystem I studied using time-resolved FTIR difference spectroscopy
Keywords: توزیع انرژی بالقوه; A1; secondary electron acceptor bound in photosystem I; DAS; decay associated spectrum; DFT; density functional theory; DS; difference spectra/spectrum/spectroscopy/spectroscopic; DDS; double difference spectrum; CO; carbonyl; ET; electron transfer; FTIR;
Vibrational spectroscopy of 5-amino-3-methyl-4-isoxazolecarbohydrazide and its N-deuterated isotopologue
Keywords: توزیع انرژی بالقوه; IR-Raman spectra analysis; DFT calculations; Natural resonance theory; Potential energy distribution; NBO analysis
Molecular mechanics investigation of some acrylic polymers using SPASIBA force field
Keywords: توزیع انرژی بالقوه; Force field; SPASIBA; Acrylic polymers; Potential energy distribution; Vibrational analysis
Study of structure-activity relationship of enantiomeric, protonated and deprotonated forms of warfarin via vibrational spectroscopy and DFT calculations
Keywords: توزیع انرژی بالقوه; Warfarin; Enantiomer; Molecular electrostatic potential; DFT method; Potential energy distribution;
Electronic absorption and vibrational spectra and nonlinear optical properties of l-valinium succinate
Keywords: توزیع انرژی بالقوه; FT-Raman; FTIR; Density functional theory; Potential energy distribution; Intramolecular charge transfer; Natural bond orbital analysis;
Experimental (FT-IR and FT-RS) and theoretical (QC-DFT) studies of vibrational modes and molecular structure of new low-temperature phases of [Ru(NH3)6](BF4)3 and [Ru(NH3)6](ClO4)3
Keywords: توزیع انرژی بالقوه; Ionic coordination compounds; Hexaammineruthenium(III) tetrafluoroborate and chlorate(VII); X-ray single crystal diffraction; Density functional theory; Potential energy distribution; Normal coordinate analysis
Isotopic shifts versus potential energy distribution?
Keywords: توزیع انرژی بالقوه; Oxalyl fluoride conformers; Vibrational spectra; MP2(FC)/aug-cc-pVQZ; Potential energy distribution; Isotopic shifts; Reassignment of ν2 and ν3 vibrations;
Assignment of the low frequency modes of the catalytic surface modifier cinchonidine and its diastereomer cinchonine
Keywords: توزیع انرژی بالقوه; Vibrational spectroscopy; Neutron scattering; Quantum calculations; Potential energy distribution; Quniuclidine hydrochloride; 4-Quinolinol
Conformations and vibrational properties of disulfide bridges: Potential energy distribution in the model system diethyl disulfide
Keywords: توزیع انرژی بالقوه; Disulfide bridge; Diethyl disulfide; Vibrational spectra; Potential energy distribution;
Experimental (FT-IR, FT-RS) and theoretical (DFT) studies of vibrational dynamics and molecular structure of 4-n-pentylphenyl-4′-n-heptyloxythiobenzoate (7OS5)
Keywords: توزیع انرژی بالقوه; Liquid crystal; Vibrational spectroscopy; Quantum chemical calculation; DFT calculation; Potential energy distribution; Hartree–Fock
A Raman spectroscopy and theoretical study of zinc–cysteine complexation
Keywords: توزیع انرژی بالقوه; Cysteine; Zinc; Metal–ligand bands; DFT calculations; Potential energy distribution
Vibrational analysis of 1,4-diaminoanthraquinone and 1,5-dichloroanthraquinone
Keywords: توزیع انرژی بالقوه; 1,4-Diaminoanthraquinone; 1,5-Dichloroanthraquinone; Density functional theory; FTIR; FT-Raman vibrational spectra; Potential energy distribution;