Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration

Cun-Xi Liu; Ze-Rong Li; Chong-Wen Zhou; Xiang-Yuan Li

doi:10.1002/jcc.21122

Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration

Journal of Computational Chemistry ◽

10.1002/jcc.21122 ◽

2009 ◽

Vol 30 (7) ◽

pp. 1007-1015 ◽

Cited By ~ 3

Author(s):

Cun-Xi Liu ◽

Ze-Rong Li ◽

Chong-Wen Zhou ◽

Xiang-Yuan Li

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Accurate Prediction ◽

Least Square ◽

Functional Theory ◽

Theory Calculation ◽

Alkyl Peroxides

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Improved modification for the density-functional theory calculation of thermodynamic properties for C–H–O composite compounds

The Journal of Chemical Physics ◽

10.1063/1.1847632 ◽

2005 ◽

Vol 122 (6) ◽

pp. 064312 ◽

Cited By ~ 7

Author(s):

Min Hsien Liu ◽

Cheng Chen ◽

Yaw Shun Hong

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

The Density Functional Theory ◽

Theory Calculation

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Accurate prediction of heat of formation by combining Hartree–Fock/density functional theory calculation with linear regression correction approach

The Journal of Chemical Physics ◽

10.1063/1.1786582 ◽

2004 ◽

Vol 121 (15) ◽

pp. 7086-7095 ◽

Cited By ~ 44

Author(s):

Xue-Mei Duan ◽

Guo-Liang Song ◽

Zhen-Hua Li ◽

Xiu-Jun Wang ◽

Guan-Hua Chen ◽

...

Keyword(s):

Density Functional Theory ◽

Linear Regression ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Heat Of Formation ◽

Accurate Prediction ◽

Functional Theory ◽

Hartree Fock ◽

Theory Calculation

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Structural, mechanical and thermodynamic properties of AuIn2 crystal under pressure: A first-principles density functional theory calculation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2014.09.031 ◽

2015 ◽

Vol 619 ◽

pp. 576-584 ◽

Cited By ~ 15

Author(s):

Ching-Feng Yu ◽

Hsien-Chie Cheng ◽

Wen-Hwa Chen

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Theory Calculation

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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):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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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 Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dirac Cone ◽

Functional Theory ◽

Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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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):

Density Functional Theory ◽

Raman Spectroscopy ◽

Excited State ◽

Structural Dynamics ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Theory Calculation

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Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(21)63823-8 ◽

2021 ◽

Vol 42 (10) ◽

pp. 1659-1666

Author(s):

Zhongjing Deng ◽

Xingqun Zheng ◽

Mingming Deng ◽

Li Li ◽

Li Jing ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Transition Metal ◽

Density Functional ◽

Hydrogen Oxidation ◽

Density Functional Theory Calculation ◽

Oxidation Reactions ◽

Functional Theory ◽

Single Atoms ◽

Theory Calculation

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Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study

Surface Science ◽

10.1016/j.susc.2021.121958 ◽

2021 ◽

pp. 121958

Author(s):

Naoki Shirahata ◽

Ryo Toyoshima ◽

Masaaki Yoshida ◽

Kohei Ueda ◽

Kazuhiko Mase ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Surface Oxide ◽

Functional Theory ◽

Ligand Effects ◽

Theory Calculation

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Density-functional theory calculation of magnetic properties of BiFeO3 and BiCrO3 under epitaxial strain

Journal of Applied Physics ◽

10.1063/5.0054979 ◽

2021 ◽

Vol 130 (10) ◽

pp. 104102

Author(s):

Michael R. Walden ◽

Cristian V. Ciobanu ◽

Geoff L. Brennecka

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Epitaxial Strain ◽

Theory Calculation

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Density functional theory calculation of electronic circular dichroism using London orbitals

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.008 ◽

2004 ◽

Vol 388 (1-3) ◽

pp. 110-119 ◽

Cited By ~ 98

Author(s):

Magdalena Pecul ◽

Kenneth Ruud ◽

Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Theory Calculation ◽

Circular Dichroïsm

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