Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K)n (n = 1, 2) clusters

The Journal of Chemical Physics ◽

10.1063/1.3615499 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044511 ◽

Author(s):

Panaghiotis Karamanis ◽

Remi Marchal ◽

Philippe Carbonniére ◽

Claude Pouchan

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Silicon Clusters ◽

Functional Theory

Download Full-text

Energetics of magnetic states in graphene nano-triangles: An ab-initio density functional theory study

10.1063/1.4736869 ◽

2012 ◽

Author(s):

Albert K. Dearden ◽

Swastik Kar ◽

John Hagopian ◽

Pulickel M. Ajayan ◽

Saroj K. Nayak

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Magnetic States

Download Full-text

Mechanism of Formation of Biocidal Imidazolidin-4-one Derivatives: An Ab Initio Density-Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp060879q ◽

2006 ◽

Vol 110 (24) ◽

pp. 7621-7627 ◽

Author(s):

Akin Akdag ◽

Michael L. McKee ◽

S. D. Worley

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Mechanism Of Formation ◽

Functional Theory

Download Full-text

Ab initio and density functional theory study of the cyanide radical hydrogen abstraction from hydrogen molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00261-3 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 55-59 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Molecules

Download Full-text

Ab initio Hartree–Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.07.047 ◽

2008 ◽

Vol 70 (3) ◽

pp. 524-531 ◽

Author(s):

Fatih Ucun ◽

Vesile Güçlü ◽

Adnan Sağlam

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Density Functional Theory Study ◽

Functional Theory ◽

Download Full-text

Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp906969n ◽

2009 ◽

Vol 113 (51) ◽

pp. 16443-16448 ◽

Author(s):

Carine Clavaguéra ◽

François Piuzzi ◽

Jean-Pierre Dognon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Spectrum ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

Download Full-text

Ab initio density functional theory study of the electronic, dynamic, and thermoelectric properties of the crystalline pseudobinary chalcogenide (GeTe)x/(Sb2Te3)(x=1,2,3)

Physical Review B ◽

10.1103/physrevb.97.245205 ◽

2018 ◽

Vol 97 (24) ◽

Author(s):

Wilfredo Ibarra-Hernández ◽

Jean-Yves Raty

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Thermoelectric Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp02777c ◽

2018 ◽

Vol 20 (36) ◽

pp. 23311-23319 ◽

Author(s):

Po-Yu Yang ◽

Hsing-Yin Chen ◽

Shin-Pon Ju ◽

Chia-Lin Chang ◽

Gao-Shee Leu ◽

...

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Dft Calculations ◽

Ab Initio ◽

Density Functional ◽

Catalytic Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Detailed Reaction Mechanism ◽

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

Download Full-text

Hydrogenation of aluminium hexamer: Ab initio molecular orbital theory and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2008.10.033 ◽

2008 ◽

Vol 466 (4-6) ◽

pp. 116-121 ◽

Author(s):

Jerzy Moc

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Molecular Orbital Theory ◽

Density Functional Theory Study ◽

Orbital Theory ◽

Functional Theory

Download Full-text

Adsorption and hydrogenation of pyridine and pyrrole on NiMoS: an ab initio density-functional theory study

Journal of Catalysis ◽

10.1016/j.jcat.2005.01.021 ◽

2005 ◽

Vol 231 (1) ◽

pp. 223-231 ◽

Author(s):

M SUN ◽

A NELSON ◽

J ADJAYE

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Ab Initio and Density Functional Theory Study of the Geometric Structure, Vibrational Frequency, Torsional Potential, and Isomerization of Dichlorodisulfane (ClSSCl)

The Journal of Physical Chemistry A ◽

10.1021/jp984210y ◽

1999 ◽

Vol 103 (13) ◽

pp. 2134-2140 ◽

Author(s):

Debananda Das ◽

Scott L. Whittenburg

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Geometric Structure ◽

Vibrational Frequency ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Torsional Potential

Download Full-text