Results 1 to 10 of about 75,155 (342)
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
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The Dipole Moment Derivative of the Hydrogen Bond in Ice [PDF]
Canadian Journal of Chemistry, 1972 The dipole moment derivative of the hydrogen bond in ice has been calculated assuming that the molecules can be represented as non-overlapping polarizable charge distributions characterized by dipole and quadrupole moments. The value is 0.1 electron charges which is about one third of the experimental value obtained from the far-infrared spectrum. The
E. Whalley
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Relationship between the Bond Dipole Moment and Bond Angle of Polar Molecules [PDF]
Acta Physico-Chimica Sinica, 2016 Jing-Si CAO, Mei-Ju WEI, Fei-Wu CHEN
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Screening and antiscreening in fullerene-like cages: Dipole-field amplification with ionic nanocages
Carbon Trends, 2023 The successful synthesis of endohedral complexes consisting of nanoscale carbon cages that can encapsulate small molecules has been a remarkable accomplishment since these systems are ideal models to investigate how confinement effects can induce changes
Pier Luigi Silvestrelli +3 more
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Theoretical B3LYP study on Electronic Structure of Contrast Agent Iopamidol
Acta Chimica Slovenica, 2021 Nonionic low-osmolar contrast agents are thought about safe for intravenous or intra-arterial administration. Iopamidol is one of the contrast agents used for diagnostic clinical computed tomography (CT) protocols last four decades years.
Fatma Genç +2 more
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Molecules, 2023 We provide a method to regulate intramolecular charge transfer (ICT) through distorting fragment dipole moments based on molecular planarity and intuitively investigate the physical mechanisms of one-photon absorption (OPA), two-photon absorption (TPA ...
Xiangtao Chen +9 more
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Sultan Qaboos University Journal for Science, 2016 Ab initio calculations were carried out to study the geometry, solvation free energy, dipole moment, molecular electrostatic potential (MESP), Mulliken and Natural charge distribution, polarizability, hyperpolarizability, Natural Bond Orbital (NBO ...
Mohammad Firoz Khan +3 more
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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
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Ab initio calculation of the KRb dipole moments [PDF]
, 2003 The relativistic configuration interaction valence bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation.
A. Derevianko +23 more
core +1 more source
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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