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Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy

机译：正交性受约束密度函数理论的X射线吸收光谱精确模拟的开发和应用

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作者
Derricotte, Wallace D.;
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作者单位

Emory University.;

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授予单位 Emory University.;
学科
学位 Ph.D.
年度 2017
页码 189 p.
总页数 189
原文格式 PDF
正文语种 eng
中图分类 AAI10757897;
关键词
Absorption; Constrained; Core; Excitation; Orthogonality; X-ray spectroscopy;

机译：吸收;约束;核;励磁;正交;X射线光谱;

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专利

1. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory [J] . Derricotte Wallace D., Evangelista Francesco A. Physical chemistry chemical physics: PCCP . 2015,第22期

机译：正交约束密度泛函理论模拟X射线吸收光谱
2. Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory [J] . Verma Prakash, Derricotte Wallace D., Evangelista Francesco A. Journal of chemical theory and computation: JCTC . 2016,第1期

机译：用无自旋精确两分量哈密顿量和正交约束密度泛函理论预测近边缘X射线吸收光谱
3. Characterization of omega-Functionalized Undecanethiol Mixed Self-Assembled Monolayers on Au(111):A Combined Polarization Modulation Infrared Reflection-Absorption Spectroscopy/X-ray Photoelectron Spectroscopy/Periodic Density Functional Theory Study [J] . Frederik Tielens, Dominique Costa, Vincent Humblot The journal of physical chemistry, C. Nanomaterials and interfaces . 2008,第1期

机译：Au（111）上的功能化功能化十一碳硫醇混合自组装单分子膜的表征：组合偏振调制红外反射-吸收光谱/ X射线光电子能谱/周期性密度泛函理论研究
4. Evidences of arsenic (III) precipitation on iron (III) oxy-hydroxides from the combination of Raman spectroscopy, density functional theory calculations, and extended X-ray absorption fine structure spectroscopy [C] . G. Duarte, V. Ciminelli, M.S.S. Dantas, International Congress Arsenic In The Environment . 2012

机译：来自拉曼光谱，密度官能理论计算和延长X射线吸收细结构光谱的砷（III）氧 - 羟化剂上的砷（III）氧 - 氢氧化物的证据
5. Nonadiabatic Molecular Dynamics and Orthogonality Constrained Density Functional Theory. [D] . Shushkov, Philip Georgiev. 2013

机译：非绝热分子动力学和正交约束密度泛函理论。
6. Simulation of X-ray absorption spectra with orthogonality constrained density functional theory [O] . Wallace D. Derricotte, Francesco A. Evangelista -1

机译：正交约束密度泛函理论模拟X射线吸收光谱
7. Structural Characterization of CO-Inhibited Mo-Nitrogenase by Combined Application of Nuclear Resonance Vibrational Spectroscopy, Extended X-ray Absorption Fine Structure, and Density Functional Theory: New Insights into the Effects of CO Binding and the Role of the Interstitial Atom [O] . Aubrey D. Scott, Vladimir Pelmenschikov, Yisong Guo, 2014

机译：核谐振振动光谱，延长X射线吸收细结构和密度泛函理论的组合应用共同抑制的MO-氮酶的结构表征：对CO结合效应的新见解及间隙原子的作用

Development and Applications of Orthogonality Constrained Density Functional Theory for the Accurate Simulation of X-Ray Absorption Spectroscopy

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