Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy

Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials.

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DENSITY FUNCTIONAL THEORY INSIGHT INTO Eu(III) AND Am(III) COMPLEXES WITH TWO 2,6-DICARBOXYPYRIDINE DIAMIDE-TYPE LIGANDS

Журнал структурной химии ◽

10.15372/jsc20170405 ◽

2017 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Insight Into

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Insight into the dissociation mechanism of ethanol molecule over the nano-aluminum surface: a density functional theory study

Journal of Materials Science ◽

10.1007/s10853-021-06417-9 ◽

2021 ◽

Author(s):

Chaoyue Xie ◽

Yunlan Sun ◽

Baozhong Zhu ◽

Peng Guo ◽

Jianzhong Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Aluminum Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ethanol Molecule ◽

Dissociation Mechanism ◽

Insight Into

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Insight into the structure of the heulandite-type zeolite containing aromatic compounds using periodic density functional theory

Materials Today Communications ◽

10.1016/j.mtcomm.2021.102028 ◽

2021 ◽

Vol 26 ◽

pp. 102028

Author(s):

Fajar I. Pambudi ◽

Niko Prasetyo

Keyword(s):

Density Functional Theory ◽

Aromatic Compounds ◽

Density Functional ◽

Functional Theory ◽

Type Zeolite ◽

Insight Into

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Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-016-3074-1 ◽

2016 ◽

Vol 22 (9) ◽

Cited By ~ 2

Author(s):

Clorice R. Reinhardt ◽

Tanner C. Jaglinski ◽

Ashly M. Kastenschmidt ◽

Eun H. Song ◽

Adam K. Gross ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydride Transfer ◽

Transfer Reactions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Kinetics And Thermodynamics ◽

Hydride Transfer Reactions ◽

Insight Into

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A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

Main Group Metal Chemistry ◽

10.1515/mgmc-2016-0009 ◽

2016 ◽

Vol 39 (3-4) ◽

Author(s):

Sandeep Pokharia ◽

Rachana Joshi ◽

Mamta Pokharia ◽

Swatantra Kumar Yadav ◽

Hirdyesh Mishra

Keyword(s):

Density Functional Theory ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Density Functional ◽

Functional Theory ◽

Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

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Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.06.039 ◽

2010 ◽

Vol 495 (1-3) ◽

pp. 33-39 ◽

Cited By ~ 9

Author(s):

Dongzhen Sun ◽

Yanyan Zhu ◽

Donghui Wei ◽

Cong Zhang ◽

Wenjing Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Multicomponent Reaction ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Insight Into

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Insight into interaction properties between mercury and lead cations with chitosan and chitin: Density functional theory studies

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.06.010 ◽

2018 ◽

Vol 1138 ◽

pp. 99-106 ◽

Cited By ~ 2

Author(s):

S. Jeremić ◽

T.H. Tran ◽

Z. Marković ◽

T.C. Ngo ◽

D.Q. Dao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Insight Into

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Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

Catalysis Science & Technology ◽

10.1039/c8cy00463c ◽

2018 ◽

Vol 8 (10) ◽

pp. 2728-2739 ◽

Cited By ~ 6

Author(s):

Lili Liu ◽

Mengting Yu ◽

Qiang Wang ◽

Bo Hou ◽

Yan Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Fischer Tropsch ◽

Functional Theory ◽

Fischer Tropsch Synthesis ◽

Structure And Morphology ◽

Growth Modes ◽

Ru Promoter ◽

Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

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Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

Catalysis Science & Technology ◽

10.1039/d1cy01863a ◽

2021 ◽

Author(s):

Xuexiang Ma ◽

Aili Feng ◽

Chengbu Liu ◽

Dongju Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Cooperative Catalysis ◽

Mechanistic Insight ◽

Aryl Bromides ◽

Axially Chiral ◽

Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

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Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

Photochemical & Photobiological Sciences ◽

10.1039/c9pp00218a ◽

2019 ◽

Vol 18 (11) ◽

pp. 2766-2772 ◽

Cited By ~ 1

Author(s):

Deming Han ◽

Lihui Zhao ◽

Xuerong Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Theoretical Insight ◽

Insight Into ◽

Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

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