Density Functional Theory Calculation on Polychlorinated Anthraquinones: Their Gas Phase Thermodynamic Function and Implication of the Cl Substituted Position

Gas Phase ◽

Thermodynamic Function ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Calculation on Polychlorinated Anthraquinones: Their Gas Phase Thermodynamic Function and Implication of the Cl Substituted Position

Journal of Chemical & Engineering Data ◽

10.1021/je9003564 ◽

2010 ◽

Vol 55 (3) ◽

pp. 1077-1086 ◽

Cited By ~ 5

Author(s):

Chen Wang ◽

Hong X. Liu ◽

Zhe Y. Fang ◽

Zun Y. Wang

Keyword(s):

Gas Phase ◽

Thermodynamic Function ◽

Density Functional ◽

Functional Theory ◽

Homogeneous catalysis on the gas-phase dehydration reaction of tertiary alcohols by hydrogen bromide. Density functional theory calculation

Molecular Physics ◽

10.1080/00268976.2014.938707 ◽

2014 ◽

Vol 113 (3-4) ◽

pp. 282-293 ◽

Cited By ~ 5

Author(s):

Alexis Maldonado ◽

Felix Rosas ◽

Jose R. Mora ◽

Yannely Brusco ◽

Tania C. Córdova-Sintjago ◽

...

Keyword(s):

Gas Phase ◽

Homogeneous Catalysis ◽

Density Functional ◽

Hydrogen Bromide ◽

Dehydration Reaction ◽

Functional Theory ◽

Tertiary Alcohols ◽

Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/j.elspec.2005.09.007 ◽

2006 ◽

Vol 151 (1) ◽

pp. 9-13 ◽

Cited By ~ 26

Author(s):

Maximiliano Segala ◽

Yuji Takahata ◽

Delano P. Chong

Keyword(s):

Gas Phase ◽

Density Functional ◽

Binding Energies ◽

Core Electron ◽

Functional Theory ◽

Gas Phase Molecules ◽

Theory Calculation ◽

Electron Binding Energies

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 ◽

Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study

Surface Science ◽

10.1016/j.susc.2021.121958 ◽

2021 ◽

pp. 121958

Author(s):

Naoki Shirahata ◽

Ryo Toyoshima ◽

Masaaki Yoshida ◽

Kohei Ueda ◽

Kazuhiko Mase ◽

...

Keyword(s):

Density Functional ◽

Surface Oxide ◽

Functional Theory ◽

Ligand Effects ◽

Density-functional theory calculation of magnetic properties of BiFeO3 and BiCrO3 under epitaxial strain

Journal of Applied Physics ◽

10.1063/5.0054979 ◽

2021 ◽

Vol 130 (10) ◽

pp. 104102

Author(s):

Michael R. Walden ◽

Cristian V. Ciobanu ◽

Geoff L. Brennecka

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Functional Theory ◽

Epitaxial Strain ◽

Density functional theory calculation of electronic circular dichroism using London orbitals

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.008 ◽

2004 ◽

Vol 388 (1-3) ◽

pp. 110-119 ◽

Cited By ~ 98

Author(s):

Magdalena Pecul ◽

Kenneth Ruud ◽

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Keyword(s):

Circular Dichroism ◽

Density Functional ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Theory Calculation ◽

Circular Dichroïsm