Density functional theory calculation on two-dimensional MoS2/BiOX (X = Cl, Br, I) van der Waals heterostructures for photocatalytic action

Density Functional ◽

Van Der Waals ◽

Two Dimensional ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Time-Dependent Density Functional Theory Calculation of Van der Waals Coefficient of Metal Clusters

10.1063/1.3117119 ◽

2009 ◽

Author(s):

Arup Banerjee ◽

Manoj K. Harbola ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty ◽

George Maroulis ◽

...

Keyword(s):

Density Functional ◽

Metal Clusters ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Theory Calculation ◽

Time-dependent density functional theory calculation of van der Waals coefficient of potassium clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.21933 ◽

2009 ◽

Vol 109 (6) ◽

pp. 1376-1384 ◽

Cited By ~ 5

Author(s):

Arup Banerjee ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Theory Calculation ◽

Time-dependent density-functional-theory calculation of the van der Waals coefficientC6of alkali-metal atoms Li, Na, K; alkali-metal dimersLi2,Na2,K2; sodium clustersNan; and fullereneC60

Physical Review A ◽

10.1103/physreva.78.032704 ◽

2008 ◽

Vol 78 (3) ◽

Cited By ~ 8

Author(s):

Arup Banerjee ◽

Jochen Autschbach ◽

Aparna Chakrabarti

Keyword(s):

Alkali Metal ◽

Density Functional ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Metal Atoms ◽

Theory Calculation ◽

Two-dimensional M2CO2/MoS2 (M = Ti, Zr and Hf) van der Waals heterostructures for overall water splitting: A density functional theory study

Ceramics International ◽

10.1016/j.ceramint.2020.02.119 ◽

2020 ◽

Vol 46 (9) ◽

pp. 13377-13384

Author(s):

Xuewen Xu ◽

Xiaoli Ge ◽

Xin Liu ◽

Lanlan Li ◽

Kun Fu ◽

...

Keyword(s):

Water Splitting ◽

Density Functional ◽

Van Der Waals ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Overall Water Splitting

Structural, electronic and optical properties of C/P co-doped two-dimensional AlN by density functional theory calculation

Computational Materials Science ◽

10.1016/j.commatsci.2021.110603 ◽

2021 ◽

Vol 197 ◽

pp. 110603

Author(s):

Songhu Bi ◽

Peng Bi ◽

Mingzhe Xue

Keyword(s):

Optical Properties ◽

Density Functional ◽

Two Dimensional ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Theory Calculation ◽

Co Doped

Time-dependent density functional theory calculation of van der Waals coefficient of sodium clusters

The Journal of Chemical Physics ◽

10.1063/1.2774976 ◽

2007 ◽

Vol 127 (13) ◽

pp. 134103 ◽

Cited By ~ 20

Author(s):

Arup Banerjee ◽

Aparna Chakrabarti ◽

Tapan K. Ghanty

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Time Dependent ◽

Functional Theory ◽

Sodium Clusters ◽

Theory Calculation ◽

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.

Two-dimensional Hf2CO2/GaN van der Waals heterostructure for overall water splitting: a density functional theory study

Journal of Materials Science Materials in Electronics ◽

10.1007/s10854-021-06454-9 ◽

2021 ◽

Author(s):

Minghui Zhang ◽

Ruihao Si ◽

Xiaoyi Wu ◽

Yao Dong ◽

Kun Fu ◽

...

Keyword(s):

Water Splitting ◽

Density Functional ◽

Van Der Waals ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Overall Water Splitting ◽

Van Der Waals Heterostructure

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 ◽