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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

- A. E. Reed, L. Curtiss, F. Weinhold
- Chemistry
- 1 September 1988

Natural population analysis

- A. E. Reed, Robert B. Weinstock, F. Weinhold
- Chemistry
- 15 July 1985

A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural… Expand

Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective

- F. Weinhold, C. Landis
- Chemistry
- 2005

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 the… Expand

Natural hybrid orbitals

- J. P. Foster, F. Weinhold
- Chemistry
- 1 September 1980

From the information contained in the (exact or approximate) first-order density matrix, we describe a method for extracting a unique set of atomic hybrids and bond orbitals for a given molecule,… Expand

Metric geometry of equilibrium thermodynamics

- F. Weinhold
- Chemistry
- 15 September 1975

It is shown that the principal empirical laws of equilibrium thermodynamics can be brought into correspondence with the mathematical axioms of an abstract metric space. This formal correspondence… Expand

Discovering Chemistry With Natural Bond Orbitals

- F. Weinhold, C. Landis
- Chemistry
- 10 July 2012

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 Atoms… Expand

Natural bond orbital analysis of near‐Hartree–Fock water dimer

- A. E. Reed, F. Weinhold
- Chemistry
- 15 March 1983

We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near‐Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies… Expand

NBO 6.0: Natural bond orbital analysis program

- E. Glendening, C. Landis, F. Weinhold
- Chemistry, Medicine
- J. Comput. Chem.
- 15 June 2013

TLDR

Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure

- J. Carpenter, F. Weinhold
- Chemistry
- 1 August 1988

Abstract We have carried out ab initio UHF/6-31G* calculations on the hydroxymethyl radical, CH 2 OH, and have found the equilibrium structure to be nearly planar with barriers to internal rotation… Expand

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