density functional theory Latest Research Papers

Spontaneous etching of B2O3 by HF gas studied using infrared spectroscopy, mass spectrometry, and density functional theory

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films ◽

10.1116/6.0001542 ◽

2022 ◽

Vol 40 (2) ◽

pp. 022601

Author(s):

Austin M. Cano ◽

Suresh Kondati Natarajan ◽

Jonathan L. Partridge ◽

Simon D. Elliott ◽

Steven M. George

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Infrared Spectroscopy ◽

Density Functional ◽

Functional Theory

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Polarization-dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part III. 5d Transition Metals

Journal of the Physical Society of Japan ◽

10.7566/jpsj.91.024801 ◽

2022 ◽

Vol 91 (2) ◽

Author(s):

Shigenori Ueda ◽

Ikutaro Hamada

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Valence Band ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Photoemission Spectroscopy ◽

Functional Theory

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Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Fuel ◽

10.1016/j.fuel.2021.122238 ◽

2022 ◽

Vol 309 ◽

pp. 122238

Author(s):

Haoyun Liu ◽

Wei Ruan ◽

Zhen Zhang ◽

Yaming Zhou ◽

Fenghua Shen ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mercury Removal ◽

Density Functional Theory Study ◽

Functional Theory ◽

Performance And Mechanism

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Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory

Computational Materials Science ◽

10.1016/j.commatsci.2021.111006 ◽

2022 ◽

Vol 202 ◽

pp. 111006

Author(s):

S. Oukahou ◽

A. Elomrani ◽

M. Maymoun ◽

K. Sbiaai ◽

A. Hasnaoui

Keyword(s):

Density Functional Theory ◽

Cathode Materials ◽

Density Functional ◽

Li Ion Batteries ◽

Functional Theory ◽

Li Ion

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Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations

Surface Science ◽

10.1016/j.susc.2021.121960 ◽

2022 ◽

Vol 716 ◽

pp. 121960

Author(s):

Tania C. Fernández-Félix ◽

Juan A. Santana

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Single Layer ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Atomic Structures

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Unraveling oxidative aging behavior of asphaltenes using ab initio molecular dynamics and static density functional theory

Construction and Building Materials ◽

10.1016/j.conbuildmat.2021.126032 ◽

2022 ◽

Vol 318 ◽

pp. 126032

Author(s):

Dongliang Hu ◽

Xingyu Gu ◽

Lei Lyu ◽

Guoliang Wang ◽

Bingyan Cui

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Aging Behavior ◽

Functional Theory ◽

Oxidative Aging

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Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106252 ◽

2022 ◽

Vol 138 ◽

pp. 106252

Author(s):

Lili Jiang ◽

Zhaoyu Chen ◽

Qi Cui ◽

Su Xu ◽

Xingang Hou ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Adsorption Properties ◽

Functional Theory ◽

Doped Graphene ◽

Theory Research

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Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2

Fuel ◽

10.1016/j.fuel.2021.122174 ◽

2022 ◽

Vol 310 ◽

pp. 122174

Author(s):

Lu Liu ◽

Guangcai Shao ◽

Peng Gong ◽

Zhiwei Wu ◽

Jiaming Chu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ortho Position ◽

Functional Theory

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Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Journal of Hazardous Materials ◽

10.1016/j.jhazmat.2021.127026 ◽

2022 ◽

Vol 423 ◽

pp. 127026

Author(s):

Sharma S.R.K.C. Yamijala ◽

Ravindra Shinde ◽

Kota Hanasaki ◽

Zulfikhar A. Ali ◽

Bryan M. Wong

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis

Computational Materials Science ◽

10.1016/j.commatsci.2021.110938 ◽

2022 ◽

Vol 202 ◽

pp. 110938

Author(s):

Rasmus Tranås ◽

Ole Martin Løvvik ◽

Oliver Tomic ◽

Kristian Berland

Keyword(s):

Machine Learning ◽

Thermal Conductivity ◽

Density Functional Theory ◽

Principal Component Analysis ◽

Density Functional ◽

Lattice Thermal Conductivity ◽

Principal Component ◽

Component Analysis ◽

Active Sampling ◽

Functional Theory

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density functional theory
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Spontaneous etching of B2O3 by HF gas studied using infrared spectroscopy, mass spectrometry, and density functional theory

Polarization-dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part III. 5d Transition Metals

Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory

Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations

Unraveling oxidative aging behavior of asphaltenes using ab initio molecular dynamics and static density functional theory

Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases

Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis

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density functional theoryRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Spontaneous etching of B2O3 by HF gas studied using infrared spectroscopy, mass spectrometry, and density functional theory

Polarization-dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part III. 5d Transition Metals

Performance and mechanism of CuS-modified MWCNTs on mercury removal: Experimental and density functional theory study

Investigation of LiMn1-xMxPO4 (M = Ni, Fe) as cathode materials for Li-ion batteries using density functional theory

Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations

Unraveling oxidative aging behavior of asphaltenes using ab initio molecular dynamics and static density functional theory

Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases

Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Lattice thermal conductivity of half-Heuslers with density functional theory and machine learning: Enhancing predictivity by active sampling with principal component analysis

density functional theory
Recently Published Documents