Determination of the Electric Dipole Moment of a Molecule from Plane-Wave Density Functional Theory Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.76.667 ◽

2020 ◽

Vol 76 (8) ◽

pp. 667-669

Author(s):

Byeong June Min

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Band strengths for C–H stretching polyads of CHBr3 calculated by use of a two-dimensional electric dipole moment surface from density functional theory

The Journal of Chemical Physics ◽

10.1063/1.1369660 ◽

2001 ◽

Vol 114 (20) ◽

pp. 8905-8912 ◽

Author(s):

Hai Lin ◽

Lan-Feng Yuan ◽

Sheng-Gui He ◽

Xiao-Gang Wang

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Density Functional ◽

Two Dimensional ◽

Functional Theory

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A New Energy Ordering and the Dipole Moment of Gas Phase Glycine via Plane-Wave Density Functional Theory Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.72.676 ◽

2018 ◽

Vol 72 (6) ◽

pp. 676-680 ◽

Author(s):

Byeong June Min

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

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Electric dipole moment and static first hyperpolarizability values of 4-(2-Pyridylazo)resorcinol: High accuracy density functional theory computations

2011 13th International Conference on Transparent Optical Networks ◽

10.1109/icton.2011.5971172 ◽

2011 ◽

Author(s):

Asli Karakas ◽

Elif Ayhan

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Density Functional ◽

High Accuracy ◽

First Hyperpolarizability ◽

Functional Theory ◽

Density Functional Theory Computations

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Determination of the Absolute Configurations of Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotation: The Iridoids Plumericin and Isoplumericin

The Journal of Organic Chemistry ◽

10.1021/jo070155q ◽

2007 ◽

Vol 72 (9) ◽

pp. 3521-3536 ◽

Author(s):

P. J. Stephens ◽

J. J. Pan ◽

F. J. Devlin ◽

K. Krohn ◽

T. Kurtán

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iso-schizozygane alkaloids isoschizogaline and isoschizogamine

Chirality ◽

10.1002/chir.20466 ◽

2008 ◽

Vol 20 (3-4) ◽

pp. 454-470 ◽

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Frank J. Devlin ◽

Marie Urbanová ◽

Ondřej Julínek ◽

...

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Optical Rotation ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

Circular Dichroïsm

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Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS Omega ◽

10.1021/acsomega.9b04174 ◽

2020 ◽

Vol 5 (6) ◽

pp. 3030-3042 ◽

Author(s):

Haroldo C. Da Silva ◽

Leonardo A. De Souza ◽

Hélio F. Dos Santos ◽

Wagner B. De Almeida

Keyword(s):

Density Functional Theory ◽

1H Nmr ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Complex Structures ◽

Functional Theory

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Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New Cytotoxic Iridoid Prismatomerin

The Journal of Organic Chemistry ◽

10.1021/jo071183b ◽

2007 ◽

Vol 72 (20) ◽

pp. 7641-7649 ◽

Author(s):

Philip J. Stephens ◽

Jian-Jung Pan ◽

Karsten Krohn

Keyword(s):

Density Functional Theory ◽

Natural Products ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Circular Dichroism ◽

Functional Theory ◽

The Absolute ◽

Circular Dichroïsm

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19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b00377 ◽

2018 ◽

Vol 122 (23) ◽

pp. 6148-6155 ◽

Author(s):

Manman Lu ◽

Sucharita Sarkar ◽

Mingzhang Wang ◽

Jodi Kraus ◽

Matthew Fritz ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Determination ◽

Density Functional Theory Calculations ◽

Magic Angle Spinning ◽

Magic Angle ◽

Functional Theory ◽

Chemical Shift Tensors ◽

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Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode

Nanoscale ◽

10.1039/c4nr00046c ◽

2014 ◽

Vol 6 (10) ◽

pp. 5545-5550 ◽

Author(s):

De-en Jiang ◽

Jianzhong Wu

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Density Functional ◽

Solvent Polarity ◽

Density Functional Theory Calculations ◽

Organic Electrolyte ◽

Functional Theory ◽

Organic Electrolytes

Classical density functional theory calculations suggest that there is an optimal dipole moment for the solvent in an organic electrolyte supercapacitor.

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σ-Bond Metathesis between M–X and RC(O)X′ (M = Pt, Pd; X, X′ = Cl, Br, I): Facile Determination of the Relative ΔG Values of the Oxidative Additions of RC(O)X to an M(0) Complex, Evidence by Density Functional Theory Calculations, and Synthetic Applications

Organometallics ◽

10.1021/om400157a ◽

2013 ◽

Vol 32 (6) ◽

pp. 2026-2032 ◽

Author(s):

Hitoshi Kuniyasu ◽

Atsushi Sanagawa ◽

Daisuke Nakane ◽

Takanori Iwasaki ◽

Nobuaki Kambe ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Oxidative Additions

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