Results 11 to 20 of about 68,378 (315)
Dipole Moment, Hydrogen Bonding and IR Spectrum of Confined Water [PDF]
ChemPhysChem, 2006 We report here DFT-based ab initio Molecular Dynamics results of water confined in a large pore LTA hydrophobic zeolite. We have studied the molecular dipole of confined water molecules, hydrogen bonding properties, and we have computed the system infrared spectrum.
Coudert, François-Xavier +2 more
openaire +6 more sources
Microwave Spectrum, Intramolecular Hydrogen Bond, Dipole Moment and Centrifugal Distortion of 3-Buten-1-ol. [PDF]
, 1981 K.-M. Marstokk +4 more
semanticscholar +2 more sources
Microwave Spectrum, Dipole Moment, and Intramolecular Hydrogen Bond of 2-Methoxyethanol [PDF]
, 1972 P. Buckley, M. Brochu
semanticscholar +2 more sources
Molecules, 2020 In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface.
Deepak Ojha, Thomas D. Kühne
doaj +1 more source
SN Applied Sciences, 2021 The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set.
M. T. Ottou Abe +7 more
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QUANTUM MECHANICAL CALCULATIONS OF IR SPECTRA; REACTION ENERGIES OF C-O (R-O) THERMAL BOND RUPTURE FOR CEFUROXIME PRODRUGS [PDF]
مجلة جامعة الانبار للعلوم الصرفة, 2013 PM3 calculations were carried out for the estimation vibration frequencies, IR absorption intensities, normal coordinates and some physical properties as heat of formation, dipole moment, and ΔEHOMO-LUMO ---etc.
REHAB MAJED KUBBA +1 more
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New Journal of Physics, 2023 We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment function, and we ...
Sándor Varró +5 more
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Electric Properties of Molecule Zr2Fe Based on the Full Relativistic Theory
Molecules, 2019 The present work is devoted to the study of the electric properties: electric dipole moment, electric quadrupole moment, electric field gradients and electric dipole polarizability of molecule Zr2Fe on base of the full relativistic theory with basis set ...
Jiangfeng Song +5 more
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Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers
Molecules, 2004 Valence topological charge-transfer (CT) indices are applied to the calculationof dipole moments. The algebraic and vector semisum CT indices are defined. Thecombination of CT indices allows the estimation of the dipole moments.
Francisco Torrens
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Synthesis of Two Steroids Derivatives and its Relationship with some Physicochemical Parameters
E-Journal of Chemistry, 2012 Two danazol derivatives were synthesized and characterized by spectral analyses. In order to characterize the structural and physicochemical requirements of danazol derivatives, several parameters such HOMO-LUMO gap, ΔHf, RMSg, dipole moment (µ) and bond
Lauro Figueroa-Valverde +2 more
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