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Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective
This graduate-level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognized experts in the field. The authors build on theExpand
Discovering Chemistry With Natural Bond Orbitals
Preface 1 Getting Started 1.1 Talking to your electronic structure system 1.2 Helpful tools 1.3 General $NBO keylist usage 1.4 Producing orbital imagery Problems and Exercises 2 Electrons in AtomsExpand
NBO 6.0: Natural bond orbital analysis program
TLDR
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel “link‐free” interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range ofchemical applications. Expand
Natural bond orbital methods
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional Theory (DFT), and post‐HFExpand
NATURAL BOND ORBITALS AND EXTENSIONS OF LOCALIZED BONDING CONCEPTS
We provide a brief overview of “natural” localized bonding concepts, as implemented in the current natural bond orbital program (NBO 5.0), and describe recent extensions of these concepts toExpand
Valency and Bonding: Contents
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms.
A family of segmented all-electron relativistically contracted (SARC) basis sets for the elements Hf-Hg is constructed for use in conjunction with the Douglas-Kroll-Hess (DKH) and zeroth-orderExpand
Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block
A fascinating aspect of inorganic chemistry is the occurrence of complicated and varied molecular shapes. However, these same features lead to difficulties in developing molecular mechanics (MM)Expand
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