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List of works by Frank Weinhold

18-electron rule and the 3c/4e hyperbonding saturation limit

3c/4e [small sigma, Greek, circumflex]-type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective

scientific article published on 26 February 2016

3c/4e σ̂-Type Long-Bonding: A Novel Transitional Motif toward the Metallic Delocalization Limit

scientific article published on 18 April 2013

Accurate structure and dynamics of the metal-site of paramagnetic metalloproteins from NMR parameters using natural bond orbitals

scientific article published on 6 March 2012

Anti-electrostatic hydrogen bonds

scientific article

Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO description

scientific article published on 12 June 2014

CHEMISTRY: High Bond Orders in Metal-Metal Bonding

scientific article published in Science

Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data

article

Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data.

scientific article

Characterization of the Methoxy Carbonyl Radical Formed via Photolysis of Methyl Chloroformate at 193.3 nm

scientific article published on 20 February 2007

Chemistry. A new twist on molecular shape

scientific article (publication date: 31 May 2001)

Collagen stability: insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations

scientific article published in March 2002

Comment on "Natural Bond Orbitals and the Nature of the Hydrogen Bond".

scientific article

Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level

scientific article published on 8 October 1998

Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using13C NMR and Density Functional Theory/Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid Carbon

scientific article published on 01 July 2006

Efficient evaluation of poly-electron populations in natural bond orbital analysis

Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming

scientific article published on 11 May 2019

Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization

scientific article published in May 2003

Estimates of ? and ? torsion angles in proteins from one-, two- and three-bond nuclear spin-spin couplings: Application to staphylococcal nuclease

article

Hyperconjugative Interactions in Permethylated Siloxanes and Ethers: The Nature of the SiO Bond

article

Hyperfine-Shifted 13C Resonance Assignments in an Iron−Sulfur Protein with Quantum Chemical Verification: Aliphatic C−H···S 3-Center−4-Electron Interactions ⬇️

scientific article published on January 5, 2011

Improved General Understanding of the Hydrogen-Bonding Phenomena: A Reply

scientific article published on 03 February 2015

Insight into the Mechanism of the Michael Reaction.

scientific article published on 15 March 2016

Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization

scientific article published on 01 November 2009

Kinetics and Mechanism of Water Cluster Equilibria

scientific article published on 29 January 2014

Molecular Composition of Liquid Sulfur

article

NBO 6.0: natural bond orbital analysis program

scientific article

NBO 7.0: New vistas in localized and delocalized chemical bonding theory

scientific article published on 07 June 2019

NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation

scientific article published on 04 September 2020

NMR Investigations ofClostridium pasteurianumRubredoxin. Origin of Hyperfine1H,2H,13C, and15N NMR Chemical Shifts in Iron−Sulfur Proteins As Determined by Comparison of Experimental Data with Hybrid Density Functional Calculations†

article

Natural Bond Orbital Theory of Pseudo-Jahn–Teller Effects

scientific article published on 27 April 2018

Natural J-coupling analysis: interpretation of scalar J-couplings in terms of natural bond orbitals

scientific article published in December 2001

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

article

Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

article

Natural bond-bond polarizability: a Hückel-like electronic delocalization index

scientific article

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

Origin of Methyl Internal Rotation Barriers

scientific article published in December 1999

Origin of trans-bent geometries in maximally bonded transition metal and main group molecules

scientific article published on June 2006

Polyion Covalency: Exotic Species from the Unexplored World of Electrostatically Shielded Molecular Ion Chemistry

scientific article

Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners

scientific article published on 18 June 2018

Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral “Bucky-ice”

scientific article published in January 1999

Quantum cluster equilibrium theory of liquids: General theory and computer implementation

scientific article published on 8 July 1998

Quantum cluster equilibrium theory of liquids: Illustrative application to water

scientific article published on 8 July 1998

Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms

Radical hydrogen bonding: origin of stability of radical-molecule complexes

scientific article published in October 2007

Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane

scholarly article by Frank Weinhold published 15 September 2003 in Angewandte Chemie International Edition

Resonance Character of Copper/Silver/Gold Bonding in Small Molecule⋅⋅⋅MX (X=F, Cl, Br, CH3, CF3) Complexes

scientific article published on 17 June 2015

Resonance Character of Hydrogen‐bonding Interactions in Water and Other H‐bonded Species

article

Resonance Natural Bond Orbitals: Efficient Semilocalized Orbitals for Computing and Visualizing Reactive Chemical Processes

scientific article published on 18 January 2019

Resonance Theory Reboot

scientific article published on 21 February 2019

Resonance bonding patterns of peroxide chemistry: cyclic three-center hyperbonding in "phosphadioxirane" intermediates

scientific article published in September 2006

Some remarks on nonorthogonal orbitals in quantum chemistry

scientific article published in May 1988

Spectroscopic Evidence for Clusters of Like-Charged Ions in Ionic Liquids Stabilized by Cooperative Hydrogen Bonding

scientific article

Theoretical Prediction of Robust Second-Row Oxyanion Clusters in the Metastable Domain of Antielectrostatic Hydrogen Bonding

scientific article published on 30 January 2018

To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis

scientific article published on 27 February 2019

Trans-hydrogen-bond (h2)J(NN) and (h1)J(NH) couplings in the DNA A-T base pair: natural bond orbital analysis

scientific article published in February 2002

Upper and lower bounds to quantum-mechanical sum rules

scientific article published in November 1968

Why Do Cumulene Ketones Kink?

scientific article published on 9 October 2017

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