FT-IR AND ELECTRONIC PROPERTIES INVESTIGATIONS ON THEOPHYLLINE MOLECULAR SYSTEM: DENSITY FUNCTIONAL THEORY CALCULATION

Electronic Properties ◽

Density Functional ◽

Molecular System ◽

Functional Theory ◽

Ft Ir ◽

Understanding the structural, mechanical, thermal, and electronic properties of MgCa bulk metallic glasses by molecular dynamics simulation and density functional theory calculation

Computational Materials Science ◽

10.1016/j.commatsci.2018.08.007 ◽

2018 ◽

Vol 154 ◽

pp. 256-265 ◽

Cited By ~ 2

Author(s):

Shin-Pon Ju ◽

Cheng-Chia Yang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Electronic Properties ◽

Metallic Glasses ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Structural and Electronic Properties of 4-Bromo-2-(1H-Imidazo[4,5-b]Pyridin-2-yl)Phenol from Density Functional Theory Calculation

Advanced Science Letters ◽

10.1166/asl.2017.10221 ◽

2017 ◽

Vol 23 (11) ◽

pp. 11066-11069

Author(s):

Pek-Lan Toh ◽

Jee-Sien Char ◽

Shukri Sulaiman ◽

Mohamed-Ismail Mohamed-Ibrahim

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Structural And Electronic Properties ◽

A Density Functional Theory Calculation of the Electronic Properties of Several High-Spin and Low-Spin Iron(II) Pyrazolylborate Complexes

Inorganic Chemistry ◽

10.1021/ic701367b ◽

2008 ◽

Vol 47 (10) ◽

pp. 4005-4014 ◽

Cited By ~ 23

Author(s):

Françoise Remacle ◽

Fernande Grandjean ◽

Gary J. Long

Keyword(s):

Electronic Properties ◽

High Spin ◽

Density Functional ◽

Functional Theory ◽

A density functional theory calculation on the geometrical structures and electronic properties of Ag19 under the oriented external electric field

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137703 ◽

2020 ◽

Vol 754 ◽

pp. 137703

Author(s):

Yang Zhao ◽

Jing Chen ◽

Huan Yang ◽

Qiang Wei ◽

Shi-Bo Cheng

Keyword(s):

Electric Field ◽

Electronic Properties ◽

External Electric Field ◽

Density Functional ◽

Geometrical Structures ◽

Functional Theory ◽

Density functional theory calculation for the electronic properties and quantum capacitance of pure and doped Zr 2 CO 2 as electrode of supercapacitors

International Journal of Quantum Chemistry ◽

10.1002/qua.26844 ◽

2021 ◽

Author(s):

Shuo Xu ◽

Shi‐Jie Wang ◽

Wan‐Qi Sun ◽

Xiao‐Hong Li ◽

Hong‐Ling Cui

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Quantum Capacitance ◽

Functional Theory ◽

Density functional theory calculation of structure and electronic properties in N-methane hydrate

Acta Physica Sinica ◽

10.7498/aps.68.20182230 ◽

2019 ◽

Vol 68 (16) ◽

pp. 169101

Author(s):

Qiang Luo ◽

Heng Yang ◽

Ping Guo ◽

Jian-Fei Zhao

Keyword(s):

Electronic Properties ◽

Methane Hydrate ◽

Density Functional ◽

Functional Theory ◽

Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Ab Initio ◽

Density Functional ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Journal of Materials Chemistry C ◽

10.1039/d0tc04998k ◽

2021 ◽

Vol 9 (12) ◽

pp. 4316-4321

Author(s):

L.-B. Meng ◽

S. Ni ◽

Z. M. Zhang ◽

S. K. He ◽

W. M. Zhou

Keyword(s):

Density Functional ◽

Dirac Cone ◽

Functional Theory ◽

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

Excited state structural dynamics and Herzberg–Teller coupling of tetraphenylporphine explored via resonance Raman spectroscopy and density functional theory calculation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.10.054 ◽

2010 ◽

Vol 75 (5) ◽

pp. 1381-1387 ◽

Cited By ~ 6

Author(s):

Jun Xu ◽

Junmin Wan ◽

Yanying Zhao ◽

Miaoqiang Lv ◽

Xuming Zheng ◽

...

Keyword(s):

Raman Spectroscopy ◽

Excited State ◽

Structural Dynamics ◽

Density Functional ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(21)63823-8 ◽

2021 ◽

Vol 42 (10) ◽

pp. 1659-1666

Author(s):

Zhongjing Deng ◽

Xingqun Zheng ◽

Mingming Deng ◽

Li Li ◽

Li Jing ◽

...

Keyword(s):

Catalytic Activity ◽

Transition Metal ◽

Density Functional ◽

Hydrogen Oxidation ◽

Oxidation Reactions ◽

Functional Theory ◽

Single Atoms ◽