标题
On the physical interpretation of the nuclear molecular orbital energy
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 21, Pages 214103
出版商
AIP Publishing
发表日期
2017-06-01
DOI
10.1063/1.4984098
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- 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
- Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect
- (2015) Taro Udagawa et al. CHEMPHYSCHEM
- Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift
- (2015) Yusuke Kanematsu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift
- (2014) Yusuke Kanematsu et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme
- (2014) Yusuke Kanematsu et al. JOURNAL OF CHEMICAL PHYSICS
- A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds
- (2014) Neetha Mohan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
- (2013) Néstor F. Aguirre et al. JOURNAL OF CHEMICAL PHYSICS
- Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians
- (2012) Sergiy Bubin et al. CHEMICAL REVIEWS
- The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations
- (2012) Mohammad Goli et al. THEORETICAL CHEMISTRY ACCOUNTS
- Structure-reactivity relationships for aromatic molecules: electrostatic potentials at nuclei and electrophile affinity indices
- (2012) Boris Galabov et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Estimating the acidity of singly and multiply substituted benzoic acids via electrostatic potential at the nucleus
- (2011) Ai-Guo Zhong et al. CHEMICAL PHYSICS LETTERS
- Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory
- (2011) Hiroaki Nishizawa et al. CHEMICAL PHYSICS LETTERS
- Turning symmetric an asymmetric hydrogen bond with the inclusion of nuclear quantum effects: The case of the [CN···H···NC]− complex
- (2011) Diego V. Moreno et al. JOURNAL OF CHEMICAL PHYSICS
- Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory
- (2011) Minoru Hoshino et al. JOURNAL OF CHEMICAL PHYSICS
- The electrostatic potential: an overview
- (2011) Jane S. Murray et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Use of Molecular Electrostatic Potential at the Carbene Carbon as a Simple and Efficient Electronic Parameter of N-heterocyclic Carbenes†
- (2010) Jomon Mathew et al. INORGANIC CHEMISTRY
- Molecular Electrostatic Potential as a tool for Evaluating the Etherification Rate Constant
- (2010) Mojtaba Alipour et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation−π Complexes (Cation = Li+, Na+, K+and π = Acetylene, Ethylene, Benzene)
- (2010) Diego V. Moreno et al. JOURNAL OF PHYSICAL CHEMISTRY A
- First principles investigation of hydrogen isotope effects in [XSO4–H–SO4X]−(X = H, K) complexes
- (2010) Félix Moncada et al. MOLECULAR PHYSICS
- Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect
- (2009) Takayoshi Ishimoto et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Molecular acidity: A quantitative conceptual density functional theory description
- (2009) Shubin Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Nuclear quantum effects on molecular magnetic properties
- (2009) Yukiumi Kita et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals
- (2009) Shubin Liu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Theoretical investigation of isotope effects: The any-particle molecular orbital code
- (2008) Sergio A. González et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions
- (2008) Arindam Chakraborty et al. JOURNAL OF CHEMICAL PHYSICS
- Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: Application to isotopomers of the hydrogen molecule
- (2008) Takayoshi Ishimoto et al. JOURNAL OF CHEMICAL PHYSICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now