Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier Heights

Barrier Heights ◽

Group 15 ◽

Learning Analysis

Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene

Chemical Physics Letters ◽

10.1016/j.cplett.2012.03.078 ◽

2012 ◽

Vol 536 ◽

pp. 19-25 ◽

Cited By ~ 4

Author(s):

Bojana D. Ostojić ◽

Dragana S. Đorđević

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Methyl Group ◽

Barrier Heights

The 1,4-Diphosphabuta-1,3-diene Ligand for Coordination of Divalent Group 13 and 14 Elements: A Density Functional Study

Inorganic Chemistry ◽

10.1021/ic030234u ◽

2004 ◽

Vol 43 (8) ◽

pp. 2585-2589 ◽

Cited By ~ 41

Author(s):

Wolfgang W. Schoeller ◽

Dirk Eisner

Keyword(s):

Density Functional ◽

Functional Study ◽

Group 13 ◽

Density Functional Study on the Transition State of Methane Activation over Ion-Exchanged ZSM-5

ACS Symposium Series - Transition State Modeling for Catalysis ◽

10.1021/bk-1999-0721.ch025 ◽

1999 ◽

pp. 321-332 ◽

Cited By ~ 2

Author(s):

Yusuke Ueda ◽

Hirotaka Tsuruya ◽

Tomonori Kanougi ◽

Yasunori Oumi ◽

Momoji Kubo ◽

...

Keyword(s):

Transition State ◽

Density Functional ◽

Methane Activation ◽

Functional Study ◽

Two-dimensional Janus material MoS2(1-x)Se2x (0 < x < 1) for photovoltaic applications: A machine learning and density functional study

Computational Materials Science ◽

10.1016/j.commatsci.2020.109998 ◽

2021 ◽

Vol 186 ◽

pp. 109998

Author(s):

Guanhua Zhang ◽

Jianmei Yuan ◽

Yuliang Mao ◽

Yunqing Huang

Keyword(s):

Machine Learning ◽

Density Functional ◽

Functional Study ◽

Two Dimensional ◽

Photovoltaic Applications

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

3D Elements

Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽