"The miracle of the appropriateness of the language of mathematics for the formulation of the laws of physics is a wonderful gift which we neither understand nor deserve."
- Eugene Wigner
NBO Applications, 1980-1997 (1176)
NBO Applications, 1998 (210)
NBO Applications, 1999 (304)
NBO Applications, 2000 (326)
NBO Applications, 2001 (396)
NBO Applications, 2002 (415)
NBO Applications, 2003 (634)
NBO Applications, 2004 (671)
NBO Applications, 2005 (686)
NBO Applications, 2006 (770)
NBO Applications, 2007 (839)
NBO Applications, 2008 (910)
NBO Applications, 2009 (1024)
NBO Applications, 2010 (1009)
NBO Applications, 2011 (1044)
NBO Applications, 2012 (1287)
NBO Applications, 2013 (1352)
NBO Applications, 2014 (1459)
NBO Applications, 2015 (1592)
NBO Applications, 2016 (1659)
NBO Applications, 2017 (partial)
[Note that routine applications of NBO as "standard" (without citation) won't appear in these compilations.]

Colby NBO Tutorial

UNC-Chapel Hill "Emerald" Research Computing

"Learn NC" K-12 Teaching and Learning

Hendrik Zipse (LMU-Muenchen, Germany)

Patricia Hunt (Imperial College, London)

Angel Martin Pendas (Univ. Oviedo, Spain)

Alan Spivey (Imperial College, London)

J.P. Hagon (U. Newcastle)

Eric Clot (U. Montpellier)
    (Introduction to NBO)

Bernie Kirtman (UCSB)

Kit Cummins (MIT)

Jay Shore (S. Dak. St.)

Piotr Wojciechowski (Warsaw)

John Keller (U. Alaska-Fairbanks)

LABFAMA Orca/NBO Tutorial (UAM Azcapotzalco, Mexico)

Alan Shusterman (Reed College) "Spartan tip"

Jmol NBO visualizations

Chemcraft NBO visualizations

Multiwfn NBO visualizations (in Chinese)

Toshi Nagata, Meijo Univ. (in Japanese)

Chem 106, "Advanced Organic Chemistry" lectures (Harvard)

Chem 344, "Computational Molecular Modeling" video lectures (UW-Madison)



IUPAC Gold Book

Joaquin Barroso Blog

Marcel Patek Blog
    (Jmol video 1)
    (Jmol video 2)
    (Gennbo Helper video)
    (NBO scripts and apps site)

Ross McKenzie Blog

Jim Kress Blog

Michael Evans "Cheersical Education" Blog

Henry Rzepa "The Winnower"

IaNiusha "Avogadro with Gaussian + NBO"

Anna Krylov "Q-Chem Lab4-NBO"

Dani Setiawan (SMU), "Advance Natural Bond Orbital (NBO) Analysis""

Schrödinger's Kitten "How to install NBO6 on Mac OS X Yosemite"

Mashpedia: NBO Video Compilation

Alkane stereochemistry
Anomeric effect
Aufbau principle
Bent's rule
Biorthogonal chemistry
Covalent bond
Chemical bond
Dihydrogen cation
18-Electron rule
Inorganic chemistry/Chemical bonding/Hybridization
Lewis structure
Ligand field theory
Metal aquo complex
Mulliken population analysis
Natural bond orbital
Noble gas
Orbital hybridization
Octet rule
Periodic table
Sigma-pi model
Sigma-pi and equivalent-orbital models
Steric effects
Sulfur dioxide
Three-center four-electron bond
Tungsten hexafluoride
VSEPR theory
News Archive FAQ Forum Featured apps NBO team contact us

NBO 6.0 Program Citation

NBO 6.0. E. D. Glendening, J, K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (2013).

New features of the NBO 6.0 Program

E. D. Glendening, C. R. Landis, and F. Weinhold, "NBO 6.0: Natural Bond Orbital Analysis Program," J. Comp. Chem. 34, 1429-1437 (2013).

Didactic Introductions to NBO Concepts

L. Suidan, J. K. Badenhoop, E. D. Glendening, and F. Weinhold, "Common Textbook and Teaching Misrepresentations of Lewis Structures," J. Chem. Educ. 72, 583-586 (1995).

F. Weinhold, "Chemical Bonding as a Superposition Phenomenon," J. Chem. Educ. 76, 1141-1146 (1999).

F. Weinhold and C. R. Landis, "Natural Bond Orbitals and Extensions of Localized Bonding Concepts", Chem. Educ. Res. Pract. 2, 91-104 (2001).

F. Weinhold and R. A. Klein, "What is a Hydrogen Bond? Resonance Covalency in the Supramolecular Domain", Chem. Educ. Res. Pract. 15, 276-285 (2014).

A. D. Clauss, S. F. Nelsen, M. Ayoub, J. W. Moore, C. R. Landis, and F. Weinhold, "Rabbit Ears Hybrids, VSEPR Sterics, and Other Orbital Anachronisms", Chem. Educ. Res. Pract., 15, 417-434 (2014).

C. R. Landis and F. Weinhold, "The NBO View of Chemical Bonding", in, G. Frenking and S. Shaik (eds.), The Chemical Bond: Fundamental Aspects of Chemical Bonding (Wiley, 2014), pp. 91-120.

F. Weinhold, C. R. Landis, and E. D. Glendening, "What is NBO Analysis and How is it Useful?" Int. Rev. Phys. Chem. 35, 399-440 (2016).

Natural Hybrid and Bond Orbitals

J. P. Foster and F. Weinhold, "Natural Hybrid Orbitals," J. Am. Chem. Soc. 102, 7211-7218 (1980).

Natural Atomic Orbitals and Natural Population Analysis

A. E. Reed and F. Weinhold, "Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer," J. Chem. Phys. 78, 4066-4073 (1983);

A. E. Reed, R. B. Weinstock, and F. Weinhold, "Natural Population Analysis," J. Chem. Phys. 83, 735-746 (1985).

Natural Localized Molecular Orbitals

A. E. Reed and F. Weinhold, "Natural Localized Molecular Orbitals," J. Chem. Phys. 83, 1736-1740 (1985).

Open-Shell NBO

J. E. Carpenter and F. Weinhold, "Analysis of the Geometry of the Hydroxymethyl Radical by the 'Different Hybrids for Different Spins' Natural Bond Orbital Procedure" J. Mol. Struct. (Theochem) 169, 41-62 (1988)

Natural Resonance Theory

E. D. Glendening and F. Weinhold, "Natural Resonance Theory. I. General Formulation," J. Comp. Chem. 19, 593-609 (1998);

E. D. Glendening and F. Weinhold, "Natural Resonance Theory. II. Natural Bond Order and Valency," J. Comp. Chem. 19, 610-627 (1998);

E. D. Glendening, J. K. Badenhoop, and F. Weinhold, "Natural Resonance Theory. III. Chemical Applications," J. Comp. Chem. 19, 628-646 (1998)

Other NBO Keyword Options

Natural Bond-Bond Polarizability (NBBP):
H. E. Zimmerman and F. Weinhold, "Use of Hückel Methodology With Ab Initio Molecular Orbitals: Polarizabilities and Prediction of Organic Reactions," J. Am. Chem. Soc. 116, 1579-1580 (1994); H. E. Zimmerman and F. Weinhold, "Natural Bond-Bond Polarizability: A Versatile Hückel-Like Electronic Delocalization Index," J. Org. Chem. 78, 1844-1850 (2013)

Natural Energy Decomposition Analysis (NEDA):
E. D. Glendening and A. Streitwieser, "Natural Energy Decomposition Analysis - An Energy Partitioning Procedure for Molecular Interactions with Application to Weak Hydrogen-Bonding, Strong Ionic, and Moderate Donor-Acceptor Complexes," J. Chem. Phys. 100, 2900-2909 (1994);

E. D. Glendening, "Natural Energy Decomposition Analysis: Explicit Evaluation of Electrostatic and Polarization Effects with Application to Aqueous Clusters of Alkali Metal Cations and Neutrals," J. Am. Chem. Soc. 118, 2473-2482 (1996);

G. K. Schenter and E. D. Glendening, "Natural Energy Decomposition Analysis: The Linear Response Electrical Self Energy," J. Phys. Chem. 100, 17152-17156 (1996)

Natural Steric Analysis (STERIC):
J. K. Badenhoop and F. Weinhold, "Natural Bond Orbital Analysis of Steric Interactions," J. Chem. Phys. 107, 5406-5421 (1997)

J. K. Badenhoop and F. Weinhold, "Natural Steric Analysis: Ab Initio Van der Waals Radii of Atoms and Ions," J. Chem. Phys. 107, 5422-5432 (1997)

Natural Chemical Shielding Analysis (NCS):
J. A. Bohmann, F. Weinhold, and T. C. Farrar, "Natural Chemical Shielding Analysis of Nuclear Magnetic Resonance Shielding Tensors from Guage-Including Atomic Orbital Calculations," J. Chem. Phys. 107, 1173-1184 (1997)

Natural J-Coupling Analysis (NJC):
S. J. Wilkens, W. M. Westler, J. M. Markley, and F. Weinhold, "Natural J-Coupling Analysis: Interpretation of Scalar J-Couplings in Terms of Natural Bond Orbitals," J. Am. Chem. Soc. 123, 12026-12036 (2001)

Natural Bond Critical Point Analysis (NBCP):
F. Weinhold, "Natural Bond Critical Point Analysis: Quantitative Relationships between NBO-based and QTAIM-based Topological Descriptors of Chemical Bonding," J. Comp. Chem. 33, 2440-2449 (2012)

Comprehensive Reviews of NBO Methods

F. Weinhold, "Natural Bond Orbital Methods," in, Encyclopedia of Computational Chemistry, P. v.R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, P. R. Schreiner (Eds.), (John Wiley & Sons, Chichester, UK, 1998), Vol. 3, pp. 1792-1811.

E. D. Glendening, C. R. Landis, and F. Weinhold, "Natural Bond Orbital Methods," WIREs Comput. Mol. Sci. 2, 1-42 (2012).

F. Weinhold, "Natural Bond Orbital Analysis: A Critical Overview of its Relationship to Alternative Bonding Perspectives," J. Comp. Chem. 33, 2363-2379 (2012).

Other Review Articles

A. E. Reed, L. A. Curtiss, and F. Weinhold, "Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint," Chem. Rev. 88, 899-926 (1988);

F. Weinhold and J. E. Carpenter, "The Natural Bond Orbital Lewis Structure Concept for Molecules, Radicals, and Radical Ions," in, R. Naaman and Z. Vager (eds.), The Structure of Small Molecules and Ions (Plenum, New York, 1988), pp. 227-236;

F. Weinhold, "Natural Bond Orbital Analysis of Photochemical Excitation, with Illustrative Applications to Vinoxy Radical," in, A. G. Kutateladze (ed.), Computational Methods in Organic Photochemistry: Molecular and Supramolecular Photochemistry (Taylor & Francis/CRC Press, Boca Raton FL, 2005), pp. 393-476.

Comprehensive Treatise on NBO Theory and Applications

F. Weinhold and C. R. Landis, Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective (Cambridge University Press, 2005), 760pp.

Practical Handbook of NBO Methods

F. Weinhold and C. R. Landis, Discovering Chemistry with Natural Bond Orbitals (Wiley-VCH, Hoboken NJ, 2012), 319pp.

NBO Home