Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons
出版年份 2017 全文链接
标题
Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons
作者
关键词
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出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 37, Pages 25324-25333
出版商
Royal Society of Chemistry (RSC)
发表日期
2017-09-04
DOI
10.1039/c7cp04936f
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- On the physical interpretation of the nuclear molecular orbital energy
- (2017) Jorge Charry et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
- (2017) Kurt R. Brorsen et al. Journal of Physical Chemistry Letters
- Enhanced Basicity of Push–Pull Nitrogen Bases in the Gas Phase
- (2016) Ewa D. Raczyńska et al. CHEMICAL REVIEWS
- Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach
- (2016) Laura Pedraza-González et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies
- (2016) Yusuke Tsukamoto et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A theoretical study of the gas phase (proton affinity) and aqueous (pKa) basicity of a series of 150 pyrazoles
- (2015) Marta Marín-Luna et al. NEW JOURNAL OF CHEMISTRY
- Proton affinity and molecular basicity of m - and p -substituted benzamides in gas phase and in solution: A theoretical study
- (2014) Zaki S. Safi et al. CHEMICAL PHYSICS LETTERS
- Proton Affinity Calculations with High Level Methods
- (2014) Stein Kolboe Journal of Chemical Theory and Computation
- Gas-phase basicities of polyfunctional molecules. Part 4: Carbonyl groups as basic sites
- (2014) Guy Bouchoux MASS SPECTROMETRY REVIEWS
- LOWDIN: The any particle molecular orbital code
- (2013) Roberto Flores-Moreno et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
- (2013) Manuel Díaz-Tinoco et al. JOURNAL OF CHEMICAL PHYSICS
- Critical Test of Some Computational Chemistry Methods for Prediction of Gas-Phase Acidities and Basicities
- (2013) Eve Toomsalu et al. Journal of Chemical Theory and Computation
- Nucleic Acid Bases in Anionic 2′-Deoxyribonucleotides: A DFT/B3LYP Study of Structures, Relative Stability, and Proton Affinities
- (2013) Gennady V. Palamarchuk et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Advances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation: A Theoretical Account
- (2012) Zvonimir B. Maksić et al. CHEMICAL REVIEWS
- A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations
- (2012) Jonathan Romero et al. JOURNAL OF CHEMICAL PHYSICS
- Gas-phase basicities of polyfunctional molecules. Part 2: Saturated basic sites
- (2011) Guy Bouchoux et al. MASS SPECTROMETRY REVIEWS
- Gas phase basicities of polyfunctional molecules. Part 3: Amino acids
- (2011) Guy Bouchoux MASS SPECTROMETRY REVIEWS
- Theoretical Proton Affinity and Fluoride Affinity of Nerve Agent VX
- (2010) Narayan C. Bera et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate Proton Affinity and Gas-Phase Basicity Values for Molecules Important in Biocatalysis
- (2010) Adam Moser et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A reevaluation of computed proton affinities for the common α-amino acids
- (2009) Scott Gronert et al. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
- Theoretical investigation of isotope effects: The any-particle molecular orbital code
- (2008) Sergio A. González et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Gas-phase proton affinities of guanidines with heteroalkyl side chains
- (2007) Zoran Glasovac et al. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
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