To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis
Published 2019 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume -, Issue -, Pages -
Publisher
Wiley
Online
2019-02-28
DOI
10.1002/jcc.25803
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Efficient evaluation of poly-electron populations in natural bond orbital analysis
- (2018) Eric D. Glendening et al. CHEMICAL PHYSICS LETTERS
- What is a hydrogen bond? Resonance covalency in the supramolecular domain
- (2014) Frank Weinhold et al. Chemistry Education Research and Practice
- Unpaired electrons, spin polarization, and bond orders in radicals from the 2-RDM in orbital spaces: Basic notions and testing calculations
- (2014) Padeleimon Karafiloglou et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Cooperativity of Halogen, Chalcogen, and Pnictogen Bonds in Infinite Molecular Chains by Electronic Structure Theory
- (2014) Janine George et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding
- (2014) Abhishek Shahi et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An Unusual Example of Hypervalent Silicon: A Five-Coordinate Silyl Group Bridging Two Palladium or Nickel Centers through a Nonsymmetrical Four-Center Two-Electron Bond
- (2013) Ainara Nova et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- 3c/4e σ̂-Type Long-Bonding: A Novel Transitional Motif toward the Metallic Delocalization Limit
- (2013) C. R. Landis et al. INORGANIC CHEMISTRY
- Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems
- (2013) Padeleimon Karafiloglou et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems
- (2013) Timur R. Galeev et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
- (2012) Frank Weinhold JOURNAL OF COMPUTATIONAL CHEMISTRY
- What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions
- (2012) Frank Weinhold et al. MOLECULAR PHYSICS
- Natural bond orbital methods
- (2011) Eric D. Glendening et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- An efficient generalized polyelectron population analysis in orbital spaces: The hole-expansion methodology
- (2009) P. Karafiloglou JOURNAL OF CHEMICAL PHYSICS
- Extracting Covalent and Ionic Structures from Usual Delocalized Wave Functions: The Electron-Expansion Methodology
- (2008) P. Papanikolaou et al. JOURNAL OF PHYSICAL CHEMISTRY A
- ”Developing paradigms of chemical bonding: adaptive natural density partitioning
- (2008) Dmitry Yu. Zubarev et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started