Dipole moments of KI, RbBr, RbI, CsBr, and CsI by the electric deflection method

T. L. Story; A. J. Hebert

doi:10.1063/1.432235

Electric deflection of imidazole dimers and trimers in helium nanodroplets: Dipole moments, structure, and fragmentation

The Journal of Chemical Physics ◽

10.1063/5.0020844 ◽

2020 ◽

Vol 153 (8) ◽

pp. 081101

Author(s):

Benjamin S. Kamerin ◽

John W. Niman ◽

Vitaly V. Kresin

Keyword(s):

Dipole Moments ◽

Helium Nanodroplets ◽

Electric Deflection

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Dipole moments and molecular complexes

Journal de Chimie Physique ◽

10.1051/jcp/1964610125 ◽

1964 ◽

Vol 61 ◽

pp. 125-131 ◽

Cited By ~ 11

Author(s):

J. W. Smith

Keyword(s):

Dipole Moments ◽

Molecular Complexes

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Dipole moments and tautomeric equilibria of some aroylacetanilides

Journal de Chimie Physique ◽

10.1051/jcp/1981780155 ◽

1981 ◽

Vol 78 ◽

pp. 155-159 ◽

Cited By ~ 4

Author(s):

Magdi M. Naoum ◽

Hakim G. Shinouda ◽

Ahmed S. Shawali ◽

Hanna A. Rizk

Keyword(s):

Dipole Moments ◽

Tautomeric Equilibria

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EXTENSIVE MEASUREMENTS OF VIBRATION-INDUCED PERMANENT ELECTRIC DIPOLE MOMENTS OF METHANE

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tj09 ◽

2016 ◽

Author(s):

Shoko Okuda ◽

Hiroyuki Sasada

Keyword(s):

Electric Dipole ◽

Dipole Moments ◽

Electric Dipole Moments

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DIPOLE MOMENTS OF LINEAR MOLECULES: A COMPUTATIONAL MOLECULAR SPECTROSCOPY STUDY

Proceedings of the 73rd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2018.tb04 ◽

2018 ◽

Author(s):

Per Jensen ◽

Tsuneo Hirano ◽

Hui Li

Keyword(s):

Molecular Spectroscopy ◽

Dipole Moments ◽

Spectroscopy Study ◽

Linear Molecules

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A Transferable, Polarisable Force Field for Ionic Liquids

10.26434/chemrxiv.8845526.v1 ◽

2019 ◽

Author(s):

Kateryna Goloviznina ◽

José N. Canongia Lopes ◽

Margarida Costa Gomes ◽

Agilio Padua

Keyword(s):

Ionic Liquids ◽

Force Field ◽

Force Fields ◽

Dipole Moments ◽

Van Der Waals Interactions ◽

First Principles Calculations ◽

Ion Diffusion ◽

Fixed Integer ◽

Molecular Compounds ◽

Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

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DFT based computational methodology of IC50 prediction

Current Computer - Aided Drug Design ◽

10.2174/1573409916666200219115112 ◽

2020 ◽

Vol 16 ◽

Author(s):

Arijit Bag

Keyword(s):

Present Method ◽

Dipole Moments ◽

Research Work ◽

Organometallic Compounds ◽

Computational Method ◽

Unknown Compound ◽

Drug Designing ◽

Further Development ◽

Similar Kind ◽

Hiv 1

Background: IC50 is one of the most important parameters of a drug. But, it is very difficult to predict this value of a new compound without experiment. There are only a few QSAR based methods available for IC50 prediction which is also highly dependable on huge number of known data. Thus, there is an immense demand for a sophisticated computational method of IC50 prediction, in the field of in-silico drug designing. Objective: Recently developed quantum computation based method of IC50 prediction by Bag and Ghorai requires an affordable known data. In present research work further development of this method is carried out such that the requisite number of known data being minimal. Methods: To retrench the cardinal data span and shrink the effects of variant biological parameters on the computed value of IC50, a relative approach of IC50 computation is pursued in the present method. To predict an approximate value of IC50 of a small molecule, only the IC50 of a similar kind of molecule is required for this method. Results: The present method of IC50 computation is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitor and cancer drugs. Computed results match very well with the experiment. Conclusion: This method is easily applicable to both organic and organometallic com- pounds with acceptable accuracy. Since this method requires only the dipole moments of an unknown compound and the reference compound, IC50 based drug search is possible with this method. An algorithm is proposed here for IC50 based drug search.

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