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Chemical Physics, ISSN 0301-0104, 09/2014, Volume 441, pp. 101 - 108
The H/D isotope effects on structures, binding energies, and basis set superposition errors (BSSEs) of hydrated fluoride anion clusters, F (H O) ( = 1–3), are... 
Ab initio multi-component molecular orbital calculation | H/D isotope effect | Basis set superposition error | Interaction energy
Journal Article
THEORETICAL CHEMISTRY ACCOUNTS, ISSN 1432-881X, 02/2015, Volume 134, Issue 3
The H/D/T geometrical isotope effect (GIE) on XH center dot center dot center dot pi interaction in XH center dot center dot center dot benzene (X = CH3, OH,... 
XH center dot center dot center dot pi interaction | Multi-component molecular orbital calculation | Nuclear quantum nature | CHEMISTRY, PHYSICAL | Geometrical isotope effect (GIE) | Ubbelohde effect | HYDROGEN-BONDS
Journal Article
CHEMICAL PHYSICS, ISSN 0301-0104, 09/2014, Volume 441, pp. 101 - 108
The H/D isotope effects on structures, binding energies, and basis set superposition errors (BSSEs) of hydrated fluoride anion clusters, F-(H2O)(n) (n = 1-3),... 
H/D isotope effect | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGETICS | CHEMISTRY, PHYSICAL | Ab initio multi-component molecular orbital calculation | Basis set superposition error | Interaction energy | HYDROGEN-BONDS
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 3/2015, Volume 134, Issue 3, pp. 1 - 5
The H/D/T geometrical isotope effect (GIE) on XH···π interaction in XH···benzene (X = CH3, OH, and NH2) complexes is analyzed by MP2 level of multi-component... 
Theoretical and Computational Chemistry | Chemistry | Multi-component molecular orbital calculation | Physical Chemistry | XH···π interaction | Nuclear quantum nature | Atomic/Molecular Structure and Spectra | Geometrical isotope effect (GIE) | Inorganic Chemistry | Ubbelohde effect | Organic Chemistry
Journal Article
Physics Letters A, ISSN 0375-9601, 12/2016, Volume 380, Issue 47, pp. 3983 - 3987
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 12/2016, Volume 1125, pp. 36 - 46
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 09/2012, Volume 95, pp. 614 - 621
► Catalan–Taft parameter shows acidity of the solvent, or has a negative value. ► The steric interaction must be reduced in order to obtain larger values. ►... 
DFT calculation | NLO behavior | Electrophilicity index | Multi-component linear regression | Photophysical studies | PES | COMPLEXES | CRYSTAL | XANTHONES | GARCINIA-MANGOSTANA | SPECTROSCOPY | NONLINEAR-OPTICAL CHROMOPHORES | GROWTH | SCALE
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2015, Volume 1084, pp. 74 - 81
We have synthesized a series of novel 4-((2,4,5-triphenyl-1 -imidazol-1-yl)methyl)pyridine derivatives. The structures of these compounds were confirmed by IR,... 
NLO and DFT | 1,2,4,5-Tetrasubstituted imidazoles | NBO | Multi-component reaction | 1245-Tetrasubstituted imidazoles | SENSITIZED SOLAR-CELLS | PATHWAY | BLUE | CHEMISTRY, PHYSICAL | RECEPTOR | IONS | IMIDAZOLES | MOLECULES | Single crystals | Orbitals | Molecular structure | Mathematical analysis | Charge | Spectra | Derivatives | Charge transfer
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 2011, Volume 975, Issue 1, pp. 138 - 141
To estimate the kinetic isotope effect (KIE) for nucleophilic substitution (S 2) reaction, F + CH → CH F + H , and deuterated ones, we have considered the... 
Kinetic isotope effect | S N2 chemical reaction | Multi-component molecular orbital method | Geometrical isotope effect
Journal Article
Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, 2003, Volume 630, Issue 1, pp. 75 - 79
The multi-component molecular orbital method, which can take account of the quantum effect of the electrons and nuclei, is applied to the calculation of... 
Nuclear quantum effect | Multi-component molecular orbital method | Configuration interaction | HYDROGEN | ELECTRON | configuration interaction | CHEMISTRY, PHYSICAL | POSITRON | multi-component molecular orbital method | nuclear quantum effect | GAUSSIAN FUNCTIONS
Journal Article
Solid State Phenomena, ISSN 1012-0394, 06/2012, Volume 189, pp. 169 - 177
We investigated the phase transition and the isotope effect in squaric acid (H2C4O4, abbreviated H2SQ), a hydrogen-bonded dielectric material. Using... 
Multi-component molecular orbital (MC_MO) method | H/D isotope effect | Squaric acid | Quantum effect of proton | Phase transition
Journal Article
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