Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

(2012) Frank Weinhold et al.   MOLECULAR PHYSICS

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

TD–DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction

(2011) Bijan Kumar Paul et al.   JOURNAL OF LUMINESCENCE

Characteristics and nature of halogen bonds in linear clusters of NCX (X=Cl, and Br): anab initio, NBO and QTAIM study

(2011) Mehdi D. Esrafili et al.   MOLECULAR PHYSICS

Effect of protonation on individual hydrogen bonds in the 8-oxoguanine-cytosine base pair: NMR, NBO and AIM analyses

(2011) Ali Ebrahimi et al.   MOLECULAR PHYSICS

Structures, stabilities & conformational behaviors of hydrogen-atom abstractions of cytosine nucleosides: AIM & NBO analysis

(2011) Zahra Aliakbar Tehrani et al.   Computational and Theoretical Chemistry

Natural bond orbital methods

(2011) Eric D. Glendening et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the non-existence of parallel universes in chemistry

(2011) Richard F. W. Bader   Foundations of Chemistry

Antibond Breaking-The Formation and Decomposition of He@Adamantane: Descriptions, Explanations, and Meaning of Concepts

(2010) Shu-Guang Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Reinvestigation of intramolecular hydrogen bond in malonaldehyde derivatives: An ab initio, AIM and NBO study

(2010) A. Nowroozi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond

(2010) Sławomir J. Grabowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Definition of Molecular Structure: By Choice or by Appeal to Observation?

(2010) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

GIAO, DFT, AIM and NBO analysis of the NH···O intramolecular hydrogen-bond influence on the 1J(N,H) coupling constant in push-pull diaminoenones

(2010) Andrei V. Afonin et al.   MAGNETIC RESONANCE IN CHEMISTRY

Combined DFT with NBO and QTAIM studies on the hydrogen bonds in (CH3OH) n (n = 2–8) clusters

(2010) Zhengguo Huang et al.   STRUCTURAL CHEMISTRY

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

(2010) B.A. Shainyan et al.   TETRAHEDRON

When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene

(2009) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the nature of copper–hydrogen bonding: AIM and NBO analysis of CuHn(1 ≤n≤ 6) complexes

(2009) Emilbus A. Uribe et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding†

(2009) Klaus Ruedenberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

The Implications of Symmetry of the External Potential on Bond Paths

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20Case Study

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL