Spectroscopic and electronic structure calculation of a potential chemotherapeutic agent 5-propyl-6-(p-tolylsulfanyl)pyrimidine-2,4(1H,3H)-dione using first principles

Journal of Molecular Structure ◽

10.1016/j.molstruc.2015.07.042 ◽

2015 ◽

Vol 1100 ◽

pp. 225-236 ◽

Author(s):

Monirah A. Al-Alshaikh ◽

Omar A. Al-Deeb ◽

Nourah Z. Alzoman ◽

Ali A. El-Emam ◽

Ruchi Srivastava ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Chemotherapeutic Agent ◽

Structure Calculation ◽

Electronic Structure Calculation

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Performance evaluation of ultra-large-scale first-principles electronic structure calculation code on the K computer

The International Journal of High Performance Computing Applications ◽

10.1177/1094342013508163 ◽

2013 ◽

Vol 28 (3) ◽

pp. 335-355 ◽

Author(s):

Yukihiro Hasegawa ◽

Jun-Ichi Iwata ◽

Miwako Tsuji ◽

Daisuke Takahashi ◽

Atsushi Oshiyama ◽

...

Keyword(s):

Electronic Structure ◽

Performance Evaluation ◽

First Principles ◽

Large Scale ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Calculation Code

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Investigation on the Origin of Band Gap in Heusler Alloy Co2MnSi through First-principles Electronic Structure Calculation

Journal of the Korean Magnetics Society ◽

10.4283/jkms.2008.18.6.201 ◽

2008 ◽

Vol 18 (6) ◽

pp. 201-205

Keyword(s):

Electronic Structure ◽

Band Gap ◽

First Principles ◽

Heusler Alloy ◽

Structure Calculation ◽

Electronic Structure Calculation

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First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach

The Physics of Metals and Metallography ◽

10.1134/s0031918x13130012 ◽

2013 ◽

Vol 114 (13) ◽

pp. 1087-1122 ◽

Author(s):

V. I. Anisimov ◽

V. V. Dremov ◽

M. A. Korotin ◽

G. N. Rykovanov ◽

V. V. Ustinov

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Radiation Defects ◽

Functional Theory ◽

The Density Functional Theory

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Investigation of Structures and Properties of C3P4 Alloy Using First-Principles Electronic Structure Calculation

Complex Inorganic Solids ◽

10.1007/0-387-25953-8_30 ◽

2007 ◽

pp. 419-425

Author(s):

Adele Tzu-Lin Lim ◽

Jin-Cheng Zheng ◽

Yuan Ping Feng

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Structures And Properties

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FIRST-PRINCIPLES ELECTRONIC STRUCTURE CALCULATION AND MOLECULAR DYNAMICS SIMULATION

3D Local Structure and Functionality Design of Materials ◽

10.1142/9789813273672_0007 ◽

2018 ◽

pp. 105-135

Author(s):

Yoshitada Morikawa ◽

Yu Takano

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Dynamics Simulation

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Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

Journal of the Physical Society of Japan ◽

10.1143/jpsj.79.112001 ◽

2010 ◽

Vol 79 (11) ◽

pp. 112001 ◽

Author(s):

Masatoshi Imada ◽

Takashi Miyake

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Strongly Correlated Electron Systems ◽

Strongly Correlated ◽

Electron Systems ◽

Strongly Correlated Electron ◽

Correlated Electron Systems ◽

Correlated Electron

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PREDICTING MATERIALS PROPERTIES USING FIRST PRINCIPLES ELECTRONIC STRUCTURE CALCULATION

Recent Advances in Computational Science and Engineering ◽

10.1142/9781860949524_0005 ◽

2002 ◽

Author(s):

Y. P. FENG ◽

A. T.-L. LIM ◽

J. C. ZHENG

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Materials Properties

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A Determination Method of the Work function using the Slab Model with a First-Principles Electronic Structure Calculation

e-Journal of Surface Science and Nanotechnology ◽

10.1380/ejssnt.2008.103 ◽

2008 ◽

Vol 6 ◽

pp. 103-106 ◽

Author(s):

Yuichi Ikuno ◽

Koichi Kusakabe

Keyword(s):

Electronic Structure ◽

Work Function ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Determination Method

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First-Principles Electronic Structure Calculation of LaCo2in MgCu2Structure

Journal of the Physical Society of Japan ◽

10.1143/jpsj.76.084711 ◽

2007 ◽

Vol 76 (8) ◽

pp. 084711

Author(s):

Soichiro Sasaki ◽

Koichi Kusakabe ◽

Masaaki Geshi ◽

Hitose Nagara ◽

Naoshi Suzuki

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation

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First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)4N[FeIIFeIII(dto)3] (dto=C2O2S2)

Physics Letters A ◽

10.1016/j.physleta.2006.11.061 ◽

2007 ◽

Vol 363 (5-6) ◽

pp. 482-486

Author(s):

L. Zhu ◽

K.L. Yao ◽

Z.L. Liu

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Spin Distribution ◽

Conductive Properties

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