functional theory Recently Published Documents

Infrared Spectroscopy ◽

Density Functional ◽

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):

Transition Metals ◽

Valence Band ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Photoemission Spectroscopy ◽

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 ◽

Mercury Removal ◽

Density Functional Theory Study ◽

Functional Theory ◽

Performance And Mechanism

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):

Cathode Materials ◽

Density Functional ◽

Li Ion Batteries ◽

Functional Theory ◽

Li Ion

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 ◽

Single Layer ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Atomic Structures

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 ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Aging Behavior ◽

Functional Theory ◽

Oxidative Aging

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 ◽

Adsorption Properties ◽

Functional Theory ◽

Doped Graphene ◽

Theory Research

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 ◽

Ortho Position ◽

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):

Excited State ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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 ◽

Principal Component Analysis ◽

Density Functional ◽

Lattice Thermal Conductivity ◽

Principal Component ◽

Component Analysis ◽

Active Sampling ◽