Electronic Structure and Charge Distribution in the C60-FET

Mapping Intimacies ◽

10.1063/1.1514108 ◽

2002 ◽

Author(s):

Samuel Wehrli

Keyword(s):

Electronic Structure ◽

Charge Distribution

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Atomic charge distribution functions as a tool to analyze electronic structure of molecular and cluster systems

International Journal of Quantum Chemistry ◽

10.1002/qua.26665 ◽

2021 ◽

Author(s):

Vladimir M. Gun'ko

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Atomic Charge ◽

Distribution Functions ◽

Cluster Systems

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The use of Gaussian spinors in relativistic electronic structure calculations: the effect of the boundary of the finite nucleus of uniform proton charge distribution

Chemical Physics ◽

10.1016/s0301-0104(97)00267-x ◽

1997 ◽

Vol 225 (1-3) ◽

pp. 239-246 ◽

Author(s):

Yasuyuki Ishikawa ◽

Konrad Koc ◽

W.H.E. Schwarz

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Electronic Structure Calculations ◽

Finite Nucleus ◽

Proton Charge ◽

Structure Calculations

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Theoretical studies on the electronic structure, charge distribution and vibrational spectra of diglyme–M+-AsF6− (M=Li, Na, K)

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.02.047 ◽

2008 ◽

Vol 71 (3) ◽

pp. 1056-1062 ◽

Author(s):

Rahul V. Pinjari ◽

Kaustubh A. Joshi ◽

Shridhar P. Gejji

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Vibrational Spectra ◽

Theoretical Studies

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Electronic structure of Ni-Cu alloys: Thed-electron charge distribution

Physical Review B ◽

10.1103/physrevb.57.15204 ◽

1998 ◽

Vol 57 (24) ◽

pp. 15204-15210 ◽

Author(s):

H. H. Hsieh ◽

Y. K. Chang ◽

W. F. Pong ◽

J. Y. Pieh ◽

P. K. Tseng ◽

...

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Electron Charge ◽

Cu Alloys ◽

Electron Charge Distribution

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Electronic structure, charge distribution and x-ray emission spectra of V3Si

Solid State Communications ◽

10.1016/0038-1098(79)91035-4 ◽

1979 ◽

Vol 29 (3) ◽

pp. 185-190 ◽

Author(s):

V.I. Anisimov ◽

V.A. Gubanov ◽

A.L. Ivanovskii ◽

E.Z. Kurmaev ◽

J. Weber ◽

...

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Emission Spectra ◽

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Effect of Alloying Elements on the Electronic Structure of NiAl

Materials Science Forum ◽

10.4028/www.scientific.net/msf.475-479.3107 ◽

2005 ◽

Vol 475-479 ◽

pp. 3107-3110 ◽

Author(s):

Feng Yang ◽

Dong Liang Zhao

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Alloying Elements ◽

First Principle ◽

Mulliken Population ◽

Good For ◽

Effect Of Alloying

The change of the electronic structure in NiAl is investigated through DVM-the first principle method when Al in NiAl is substituted by Sc,Ti,V, Cr, Mn, Fe, Co, Ni, Cu, Zn. The results including Mulliken population, the charge distribution and cohesion energies are presented. The calculation of the electronic structure indicates that the substitution atoms take effect on the electronic structure of Ni and Al atoms surrounding the substitution atoms, and the ductility of NiAl. Among the substitution atoms that we studied, Fe, Co and Ni with more d electrons may be good for the ductility of NiAl.

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Charge Distribution and Second-Order Nonlinear Optical Response of Charged Centrosymmetric Chromophore Aggregates. An ab Initio Electronic Structure Study ofp-Nitroaniline Dimers

Journal of the American Chemical Society ◽

10.1021/ja963490x ◽

1997 ◽

Vol 119 (13) ◽

pp. 3003-3006 ◽

Author(s):

Santo Di Bella ◽

Giuseppe Lanza ◽

Ignazio Fragalà ◽

Shlomo Yitzchaik ◽

Mark A. Ratner ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Charge Distribution ◽

Nonlinear Optical ◽

Optical Response ◽

Structure Study ◽

Second Order ◽

Nonlinear Optical Response ◽

Ab Initio Electronic Structure

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Changes in Charge Distribution, Molecular Volume, Accessible Surface Area and Electronic Structure along the Reaction Coordinate for a Carbocationic Triple Shift Rearrangement of Relevance to Diterpene Biosynthesis

The Journal of Physical Chemistry A ◽

10.1021/jp3047328 ◽

2012 ◽

Vol 116 (35) ◽

pp. 8902-8909 ◽

Author(s):

Young J. Hong ◽

Robert Ponec ◽

Dean J. Tantillo

Keyword(s):

Electronic Structure ◽

Surface Area ◽

Charge Distribution ◽

Accessible Surface Area ◽

Reaction Coordinate ◽

Molecular Volume ◽

Triple Shift ◽

Accessible Surface ◽

Diterpene Biosynthesis

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Electronic structure, bonding, charge distribution, and x-ray absorption spectra of the (001) surfaces of fluorapatite and hydroxyapatite from first principles

Physical Review B ◽

10.1103/physrevb.76.245410 ◽

2007 ◽

Vol 76 (24) ◽

Author(s):

Paul Rulis ◽

Hongzhi Yao ◽

Lizhi Ouyang ◽

W. Y. Ching

Keyword(s):

Electronic Structure ◽

Charge Distribution ◽

Absorption Spectra ◽

First Principles ◽

X Ray ◽

X Ray Absorption

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Electronic structure and charge distribution topology of MgH2 doped with 3d transition metals

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.01.172 ◽

2014 ◽

Vol 39 (11) ◽

pp. 5874-5887 ◽

Author(s):

Bojana Paskaš Mamula ◽

Jasmina Grbović Novaković ◽

Ivana Radisavljević ◽

Nenad Ivanović ◽

Nikola Novaković

Keyword(s):

Electronic Structure ◽

Transition Metals ◽

Charge Distribution

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