Keywords: محاسبات مکانیک کوانتومی; 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione; Oxiranes; Synthesis; Chemoselectivity; Quantum mechanical calculations
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Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one
Keywords: محاسبات مکانیک کوانتومی; 2-acetylbenzo[b]selenophen-3(2H)-one; Vibrational assignments; Normal coordinate analysis; Quantum mechanical calculations;
Infrared, Raman and NMR spectral analysis, vibrational assignments, normal coordinate analysis, and quantum mechanical calculations of 2-Amino-5-ethyl-1,3,4-thiadiazole
Keywords: محاسبات مکانیک کوانتومی; 2-Amino-5-ethyl-1,3,4-thiadiazole; Infrared; Raman and NMR spectra; Vibrational assignment; Quantum mechanical calculations;
Conformational analysis of small molecules: NMR and quantum mechanics calculations
Keywords: محاسبات مکانیک کوانتومی; Conformational preferences; NMR; Quantum mechanical calculations; Spin-spin coupling constants; Stereoelectronic interactions;
Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
Keywords: محاسبات مکانیک کوانتومی; Quantum mechanical calculations; Chemical shifts; Partial charges; NMR; 2-HADNT; C-13
Crystal structure of glycoside hydrolase family 127 β-l-arabinofuranosidase from Bifidobacterium longum
Keywords: محاسبات مکانیک کوانتومی; Crystal structure; Quantum mechanical calculations; Retaining glycoside hydrolase; DUF1680; Plant polysaccharide; Human gut bacteria;
Protonation effects on the UV/Vis absorption spectra of imatinib: A theoretical and experimental study
Keywords: محاسبات مکانیک کوانتومی; Imatinib base; Polycationic API; UV/Vis spectroscopy; Protonation; Quantum mechanical calculations
Laboratory rotational spectrum of acrylic acid and its isotopologues in the 6-18.5Â GHz and 52-74.4Â GHz frequency ranges
Keywords: محاسبات مکانیک کوانتومی; Acrylic acid; Molecular structure; Rotational spectroscopy; Supersonic expansion spectroscopy; Quantum mechanical calculations; Molecule detection in space; Astrochemistry;
Site-selective photofragmentation of chlorinated polymeric films observed around the chlorine K-edge
Keywords: محاسبات مکانیک کوانتومی; Photon stimulated ion desorption (PSID); Chlorinated polymers; Poly(vinyl chloride) (PVC); Poly(vinyl dichloride) (PVDC); Synchrotron radiation; Spectator Auger process; X-ray induced electron stimulated desorption (XESD); Quantum mechanical calculations;
Emulsifier-phenol bioconjugates as antioxidants. Molecular descriptors based on density functional theory in quantitative structure-activity relationships
Keywords: محاسبات مکانیک کوانتومی; Antioxidant design; Polyphenols; Structure/activity relationship; Quantum mechanical calculations; Density functional theory;
Ab initio calculations of characteristic lengths of crystalline materials in first strain gradient elasticity
Keywords: محاسبات مکانیک کوانتومی; Ab initio DFT; Quantum mechanical calculations; First strain gradient elasticity; Characteristic lengths
Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra
Keywords: محاسبات مکانیک کوانتومی; Imatinib mesylate; Polymorphism; Raman; Infrared; UV–vis spectroscopy; Quantum mechanical calculations
Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations
Keywords: محاسبات مکانیک کوانتومی; CPP; Polymorphism; DFT; NBO; Active pharmaceutical ingredient; Quantum mechanical calculations
FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2
Keywords: محاسبات مکانیک کوانتومی; CLP; Polymorphism; Raman; Infrared; UV–vis spectroscopy; Quantum mechanical calculations
Tautomerism, Raman, infrared and ultraviolet–visible spectra, vibrational assignments, MP2 and B3LYP calculations of dienol 3,4-dihydroxypyridine, keto-enol 3-hydroxypyridin-4-one and keto-enol dimer
Keywords: محاسبات مکانیک کوانتومی; 3,4-Dihydroxypyridine; 3-Hydroxypyridin-4-one; Tautomerism; Vibrational spectroscopy; Quantum mechanical calculations
Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential
Keywords: محاسبات مکانیک کوانتومی; Partial atomic charges; Chromium(III); Quantum mechanical calculations; Restrained atomic charges; RESP;
Spectroscopic and theoretical insights on fullerene–octaethylporphyrin self assembled non-covalent conjugates studied in solution
Keywords: محاسبات مکانیک کوانتومی; Fullerenes; Octaethylporphyrin free base; UV–Vis and fluorescence spectroscopic investigations; Binding constants; Quantum mechanical calculations
High-pressure high-temperature synthesis and crystal structure of the isotypic rare earth (RE)–thioborate–sulfides RE9[BS3]2[BS4]3S3, (RE=Dy–Lu)
Keywords: محاسبات مکانیک کوانتومی; Rare earth compounds; Thioborates; Crystal structure; Quantum mechanical calculations; XAS; Chemical bonding analysis
Computational studies for the elucidation of the enantiomer elution order of amino acids in chiral ligand-exchange chromatography
Keywords: محاسبات مکانیک کوانتومی; Chiral mobile phase; Enantiorecognition mechanism; Quantum mechanical calculations; Molecular descriptors; Partition tree
A gas-phase electron diffraction and quantum chemical investigation of the molecular structure of 1-bromosilacyclobutane
Keywords: محاسبات مکانیک کوانتومی; Electron diffraction; Structural and conformational analysis; Quantum mechanical calculations; NBO deletion and AIM analyses;
Effect of substituent position and lithium, sodium and potassium on the electronic structure of o-, m- and p-methoxybenzoic acids
Keywords: محاسبات مکانیک کوانتومی; Methoxybenzoic acids; Alkali metal methoxybenzoates; Spectroscopic studies; Quantum mechanical calculations;
Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I2, IBr and ICl
Keywords: محاسبات مکانیک کوانتومی; Quantum mechanical calculations; Donor-acceptor systems; Thioamide group; Dihalogen complexes;
Ab initio investigation of the topology and properties of three-dimensional clusters of water (H2O)n
Keywords: محاسبات مکانیک کوانتومی; Water clusters; Structure; Interactions; Quantum mechanical calculations
Towards a new attenuating compound: A potentiometric, spectrophotometric and NMR equilibrium study on Fe(III), Al(III) and a new tetradentate mixed bisphosphonate–hydroxypyridinonate ligand
Keywords: محاسبات مکانیک کوانتومی; Fe(III) complexes; Al(III) complexes; Bisphosphonates; 1-Hydroxy-2(1H)-pyridinone; Chelating agents; Potentiometry; Spectrophotometry; Quantum mechanical calculations
An experimental and quantum mechanical study on electrochemical properties of N-substituted pyrroles
Keywords: محاسبات مکانیک کوانتومی; Electropolymerization; DFT; Pyrrole; N-substituted pyrrole; Quantum mechanical calculations; B3LYP;
Study of the spectroscopic properties and first hyperpolarizabilities of disperse azo dyes derived from 2-amino-5-nitrothiazole
Keywords: محاسبات مکانیک کوانتومی; Azo dyes; Solvatochromism; EDA complexes; Fluorescence; Quantum mechanical calculations; First hyperpolarizability
NMR study and quantum mechanical calculations on the 2-[(2-aminoethyl)amino]-ethanol-H2O-CO2 system
Keywords: محاسبات مکانیک کوانتومی; CO2 absorbent; NMR; Quantum mechanical calculations; Protonation shifts; Speciation;
Molecular structure of tris(cyclopropylsilyl)amine as determined by gas electron diffraction and quantum-chemical calculations
Keywords: محاسبات مکانیک کوانتومی; Tris(cyclopropylsilyl)amine; Electron diffraction; Conformational analysis; Quantum mechanical calculations; Si+⋯Si+ electrostatic repulsion; Tris(allylsilyl)amine; Isovalency
Nanomechanical properties of polymer composite nanoclusters
Keywords: محاسبات مکانیک کوانتومی; polymer composites; nanomechanical properties; nanoclusters; quantum mechanical calculations; interaction potentials; molecular dynamics simulation; bulk moduli;
The spectroscopic (FT-IR, FT-Raman and 1H, 13C NMR) and theoretical studies of cinnamic acid and alkali metal cinnamates
Keywords: محاسبات مکانیک کوانتومی; Cinnamic acid; Alkali metal cinnamates; Spectroscopic studies; Quantum mechanical calculations
Structural characterization of alkali metal 3-nitrobenzoates
Keywords: محاسبات مکانیک کوانتومی; IR; Raman; NMR spectra; 3-Nitrobenzoic acid; Alkali metal 3-nitrobenzoates; Quantum mechanical calculations
Vibrational spectra and quantum mechanical calculations of antiretroviral drugs: Nevirapine
Keywords: محاسبات مکانیک کوانتومی; Nevirapine; Polymorphism; Raman spectroscopy; Infrared spectroscopy; Near-infrared spectroscopy; Active pharmaceutical ingredients; Antiretroviral; Quantum mechanical calculations;
B3LYP/6-311++G∗∗ study of structure and spin–spin coupling constant in methyl 2-O-sulfo-α-l-iduronate
Keywords: محاسبات مکانیک کوانتومی; Methyl 2-O-sulfo-α-l-iduronate; Conformation; Quantum mechanical calculations; Coupling constants
The spectroscopic (FT-IR, FT-Raman, UV and 1H, 13C NMR) and theoretical studies of alkali metal o-methoxybenzoates
Keywords: محاسبات مکانیک کوانتومی; o-Anisic acid; Alkali metal o-anisates; Spectroscopic studies; Quantum mechanical calculations
Experimental (FT-IR, FT-Raman, 1H NMR) and theoretical study of magnesium, calcium, strontium, and barium picolinates
Keywords: محاسبات مکانیک کوانتومی; Picolinates; FT-IR; FT-Raman; 1H NMR; Aromaticity indexes; Quantum mechanical calculations
Structures of the high-valent metal-ion haem–oxygen intermediates in peroxidases, oxygenases and catalases
Keywords: محاسبات مکانیک کوانتومی; X-ray diffraction; Structure of intermediates; Ferryl; Radical; Quantum mechanical calculations
The IINS, IR and DFT studies of hydrogen bonds in 6-Furfuryl and 6-Benzylaminopurines
Keywords: محاسبات مکانیک کوانتومی; 6-Furfurylaminopurine; 6-Benzylaminopurine; Inelastic incoherent neutron scattering; Infrared spectra; Quantum mechanical calculations
The molecular structure of fluoromalononitrile as determined by gas-phase electron diffraction and ab initio calculations
Keywords: محاسبات مکانیک کوانتومی; Fluoromalononitrile; Molecular structure; Non-linearity of cyano groups; Electron diffraction; Quantum mechanical calculations;
Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones
Keywords: محاسبات مکانیک کوانتومی; Clusia torresii; Clusianone and 7-epi-clusianone; NMR; Quantum mechanical calculations; Anti-HIV;
A theoretical study of the effects produced by N-hydroxyalkyl substitution in pyrrole oligomers
Keywords: محاسبات مکانیک کوانتومی; Polypyrrole; Hydroxyalkyl substitution; N-substitution; Bipyrrole; Quantum mechanical calculations;
Transition metal AB3 intermetallics: Structure maps based on quantum mechanical stability
Keywords: محاسبات مکانیک کوانتومی; Structure maps; Transition metal intermetallics; Quantum mechanical calculations; Hückel theory; Method of moments;