Lista de obras - Frank Weinhold - Dominio Público Uruguay

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

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

Anti-electrostatic hydrogen bonds

artículo científico publicado en 2014

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

artículo científico publicado en 2014

CHEMISTRY: High Bond Orders in Metal-Metal Bonding

artículo científico publicado en 2007

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.

artículo científico publicado en 1995

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

artículo científico publicado en 2007

Chemistry. A new twist on molecular shape

artículo científico publicado en 2001

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

artículo científico publicado en 2002

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 5 de enero de 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.

artículo científico publicado en 2016

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

artículo científico publicado en 2009

Kinetics and Mechanism of Water Cluster Equilibria

artículo científico publicado en 2014

Molecular Composition of Liquid Sulfur

article

NBO 6.0: natural bond orbital analysis program

artículo científico publicado en 2013

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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 2012

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

Origin of Methyl Internal Rotation Barriers

artículo científico publicado en 1999

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

artículo científico publicado en 2006

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

artículo científico publicado en 2017

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

artículo científico publicado en 2018

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

artículo científico publicado en 1999

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

artículo científico publicado en 1998

Quantum cluster equilibrium theory of liquids: Illustrative application to water

artículo científico publicado en 1998

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

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2006

Some remarks on nonorthogonal orbitals in quantum chemistry

artículo científico publicado en 1988

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2002

Upper and lower bounds to quantum-mechanical sum rules

artículo científico publicado en 1968

Why Do Cumulene Ketones Kink?

artículo científico publicado en 2017

Lista de obras de 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

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

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

Anti-electrostatic hydrogen bonds

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

CHEMISTRY: High Bond Orders in Metal-Metal Bonding

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

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

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

Chemistry. A new twist on molecular shape

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

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

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

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

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

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

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

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

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

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

Insight into the Mechanism of the Michael Reaction.

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

Kinetics and Mechanism of Water Cluster Equilibria

Molecular Composition of Liquid Sulfur

NBO 6.0: natural bond orbital analysis program

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

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

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†

Natural Bond Orbital Theory of Pseudo-Jahn–Teller Effects

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

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

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

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

Nine questions on energy decomposition analysis

Origin of Methyl Internal Rotation Barriers

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

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

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

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

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

Quantum cluster equilibrium theory of liquids: Illustrative application to water

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

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

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

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

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

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

Resonance Theory Reboot

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

Some remarks on nonorthogonal orbitals in quantum chemistry

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

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

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

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

Upper and lower bounds to quantum-mechanical sum rules

Why Do Cumulene Ketones Kink?