Search Result "pseudopotential"
Substitutional Tungsten Doping in Silicon Carbide Introducing MagneticProperties: A Computational DFT Approach
Journal: Nanoscience & Nanotechnology-Asia
Volume: 12 Issue: 4 Year: 2022 Page: 53-59
Author(s): Dipan kumar Das
Theoretical Studies of Doped Solid Oxides for Fuel Cell Applications
Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 45-64
Author(s): J. G. Solano Canchaya,A. V. Gil Rebaza,D. S. Lemelle,C. A. Taft
Theoretical Investigation of Pressure-induced Effects on Mechanical Characteristics of TcB2: A Potential Hard Material
Journal: Current Inorganic Chemistry (Discontinued)
Volume: 5 Issue: 2 Year: 2015 Page: 143-150
Author(s): Fang-Guang Kuang,Xiao-Yu Kuang,Shu-Ying Kang,Xiao-Fen Huang
Electronic and Thermoelectric Properties of SrTiO3
Journal: Current Smart Materials (Discontinued)
Volume: 2 Issue: 1 Year: 2017 Page: 73-79
Author(s): Kaliaperumal Shanmugapriya,Balan Palanivel,Ramaswamy Murugan
Ab initio Energy Gap Calculations of ZnO Nanowires Based on LDA-1/2 Approach
Journal: Nanoscience & Nanotechnology-Asia
Volume: 4 Issue: 2 Year: 2014 Page: 124-131
Author(s): Mauro Ribeiro
Study of Electronic Band Structure and Optical Properties Al-F co-doped ZnO
Journal: Current Nanoscience
Volume: 14 Issue: 6 Year: 2018 Page: 520-527
Author(s): Lixin Wang,Xiaopeng Zhu,Lei Bai,Lin Lu,Yao Li,Xiujuan Qin
EDITORIAL (Thematic Issue: Ceramics, Nanotubes, Advanced Materials: Theoretical and Experimental Structure-Property Relationships- Part I)
Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 377-377
Author(s): Carlton A. Taft
Drug Design for Protein Kinases and Phosphatases: Flexible-Receptor Docking, Binding Affinity and Specificity, and Drug-Binding Kinetics
Journal: Current Pharmaceutical Design
Volume: 19 Issue: 26 Year: 2013 Page: 4739-4754
Author(s): Chung F. Wong,Sneha Bairy
Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes
Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas
Influence of the Ba-Doping to Improvement of Ferroelectric, Optical and Electronic Properties of Wurtzite-ZnO Material: A DFT Study
Journal: Current Physical Chemistry
Volume: 6 Issue: 1 Year: 2016 Page: 53-59
Author(s):