Functional Derivatives with Respect to Density - Articles

Physical Properties of CrSb/InP(001): Effect of Interface in Half-Metallic (Articles)

Arash Boochani, Shahram Solymani, Sahar Rezaee, Negin Beryani Nezafat, Sara Fakhrai Tadayon, Amin Aminian

World Journal of Nano Science and Engineering Vol.3 No.3, September 5, 2013

DOI: 10.4236/wjnse.2013.33011 4,645 Downloads 7,396 Views Citations
Comparison of Functionals for Metal Hexaboride Band Structure Calculations (Articles)

Jose A. Alarco, Peter C. Talbot, Ian D. R. Mackinnon

Modeling and Numerical Simulation of Material Science Vol.4 No.2, March 28, 2014

DOI: 10.4236/mnsms.2014.42008 6,163 Downloads 9,242 Views Citations
Variational Principle in the Quantum Statistical Theory (Articles)

Eduard A. Arinshteyn

Journal of Modern Physics Vol.5 No.14, August 22, 2014

DOI: 10.4236/jmp.2014.514128 2,928 Downloads 4,468 Views Citations
The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys (Articles)

Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Mehmet Nurullah Secuk, Bahattin Erdinc, Harun Akkus

Journal of Modern Physics Vol.5 No.15, September 30, 2014

DOI: 10.4236/jmp.2014.515155 4,638 Downloads 5,783 Views Citations
Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study (Articles)

Sebastián Amaya-Roncancio, Daniel Humberto Linares, Hélio Anderson Duarte, Germán Lener, Karim Sapag

American Journal of Analytical Chemistry Vol.6 No.1, January 9, 2015

DOI: 10.4236/ajac.2015.61004 4,290 Downloads 6,241 Views Citations
This article belongs to the Special Issue on Adsorption Science and Technology
Forecasting Density Function: Application in Finance (Articles)

Rituparna Sen, Changie Ma

Journal of Mathematical Finance Vol.5 No.5, November 26, 2015

DOI: 10.4236/jmf.2015.55037 5,015 Downloads 7,399 Views Citations
This article belongs to the Special Issue on Density Estimation in Finance
First-Principles Study on Cation-Antisite Defects of Stannate and Titanate Pyrochlores (Articles)

Lianju Chen, Xue Su, Yuhong Li

Open Access Library Journal Vol.1 No.3, June 6, 2014

DOI: 10.4236/oalib.1100516 1,381 Downloads 2,532 Views Citations
Development of the Orbital-Free Density Functional Approach: The Problem of Angles between Covalent Bonds (Articles)

Victor G. Zavodinsky, Olga A. Gorkusha

Modeling and Numerical Simulation of Material Science Vol.6 No.2, March 28, 2016

DOI: 10.4236/mnsms.2016.62002 2,728 Downloads 3,968 Views Citations
Simple Model of Transformation of a Crystal Structures (Articles)

B. I. Lev

Journal of Modern Physics Vol.7 No.16, December 26, 2016

DOI: 10.4236/jmp.2016.716205 1,506 Downloads 2,623 Views Citations
Electronic Properties of NbSe₂ over Graphene: A Meticulous Theoretical Analysis (Articles)

Donald Homero Galvan, Joel Antúnez-García, Sergio Fuentes Moyado

Open Access Library Journal Vol.4 No.5, May 11, 2017

DOI: 10.4236/oalib.1103512 1,014 Downloads 2,235 Views Citations
Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO) (Articles)

Cheick Oumar Bamba, Richard Inakpenu, Yacouba I. Diakite, Lashounda Franklin, Yuriy Malozovsky, Anthony D. Stewart, Diola Bagayoko

Journal of Modern Physics Vol.8 No.12, November 17, 2017

DOI: 10.4236/jmp.2017.812116 1,330 Downloads 2,958 Views Citations
Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT (Articles)

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Computational Chemistry Vol.6 No.3, July 23, 2018

DOI: 10.4236/cc.2018.63004 1,437 Downloads 3,006 Views Citations
Accurate, First-Principle Study of Electronic and Related Properties of the Ground State of Li₂Se (Articles)

Abdoulaye Goita, Feng Gao, Ifeanyi H. Nwigboji, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.10 No.8, July 9, 2019

DOI: 10.4236/jmp.2019.108060 899 Downloads 1,977 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Imaginary Time Density Functional Calculation of Ground States of Atoms Using CWDVR Approach (Articles)

Naranchimeg Davgiikhorol, Munkhsaikhan Gonchigsuren, Khenmedekh Lochin, Sukh Ochir, Tsogbadrakh Namsrai

Journal of Modern Physics Vol.10 No.9, August 6, 2019

DOI: 10.4236/jmp.2019.109073 981 Downloads 2,261 Views Citations
Computational Analysis of a Series of Chlorinated Chalcone Derivatives (Articles)

Bradley O. Ashburn

Computational Chemistry Vol.7 No.4, October 16, 2019

DOI: 10.4236/cc.2019.74008 1,031 Downloads 3,037 Views Citations
Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations (Articles)

Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey

Open Journal of Physical Chemistry Vol.10 No.3, August 3, 2020

DOI: 10.4236/ojpc.2020.103008 850 Downloads 2,291 Views Citations
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores (Articles)

Regina Westphal, Jorge Welton de Souza Pina, Juliana Panceri Franco, Josimar Ribeiro, Maicon Delarmelina, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Sandro José Greco

Advances in Chemical Engineering and Science Vol.10 No.4, September 22, 2020

DOI: 10.4236/aces.2020.104024 888 Downloads 2,853 Views Citations
Hydrogen Adsorption Mechanism of SiC Nanocones (Articles)

M. A. Al-Khateeb, A. A. El-Barbary

Graphene Vol.9 No.1, January 31, 2020

DOI: 10.4236/graphene.2020.91001 795 Downloads 2,131 Views Citations
Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr₃ Perovskite (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Md. Alamin Sarker, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.6, June 28, 2024

DOI: 10.4236/msa.2024.156010 155 Downloads 873 Views Citations
First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications (Articles)

Saadi Berri, Nadir Bouarissa

Optics and Photonics Journal Vol.14 No.1, January 31, 2024

DOI: 10.4236/opj.2024.141001 248 Downloads 1,216 Views Citations

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