List of works - Henry F. Schaefer

1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure.

scientific article published on April 2016

A Reflection on Norman Louis Allinger

scientific article published on 17 March 2021

A Stable Anionic Dithiolene Radical.

scientific article

A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.

scientific article published on 22 November 2017

Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

scientific article published on 12 December 2017

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

scientific article

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

scientific article published on 01 December 2020

Binuclear Cobalt Paddlewheel-Type Complexes: Relating Metal-Metal Bond Lengths to Formal Bond Orders

scientific article published on 28 December 2020

Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex.

scientific article published on 15 November 2017

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

scientific article

Carbene-Stabilized Disilicon as a Silicon-Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex

scientific article published on 10 March 2020

Carbon-Hydrogen Activation in Zerovalent Bis(1,5-cyclooctadiene) Complexes of the First Row Transition Metals: A Theoretical Study.

scientific article

Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study

scientific article published on 01 September 2019

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

scientific article published on 14 May 2019

Coupled Cluster Externally Corrected by Adaptive Configuration Interaction

scientific article published on 04 December 2020

Cyclobutyne: Minimum or Transition State?

scientific article published on 22 April 2019

Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations

scientific article published on 16 July 2020

Dispersion Effects in Stabilizing Organometallic Compounds: Tetra-1-norbornyl Derivatives of the First-Row Transition Metals as Exceptional Examples

scientific article published on 24 October 2019

Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry

scientific article published on 01 March 2020

Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical

scientific article published on 16 April 2019

Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C-N and C-H Bond Cleavage

scientific article published in November 2017

Fermi.jl: A Modern Design for Quantum Chemistry

scientific article published on 03 January 2022

Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts

scientific article published on 03 February 2020

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

scientific article published on 23 February 2018

Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions

scientific article published on 15 January 2019

In Defense of Merit in Science

scientific article published on 28 April 2023

Is silver a mere terminal oxidant in palladium catalyzed C-H bond activation reactions?

scientific article published on 13 November 2019

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods

scientific article published on 16 July 2019

Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands

scientific article published on 02 June 2022

Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen

scientific article published on 30 November 2018

Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc

scientific article published on 13 December 2018

Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst

scientific article published on 16 July 2018

Mini-Review on Structure–Reactivity Relationship for Aromatic Molecules: Recent Advances

scientific article published in 2022

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis

scientific article published on 24 September 2018

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

scientific article published on 08 July 2019

Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

scientific article published in 2022

Prototypical Transition-Metal Carbenes, (CO)5Cr═CH2, (CO)4Fe═CH2, (CO)3Ni═CH2, (CO)5Mo═CH2, (CO)4Ru═CH2, (CO)3Pd═CH2, (CO)5W═CH2, (CO)4Os═CH2, and (CO)3Pt═CH2: Challenge to Experiment

scientific article published on 06 August 2018

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

scientific article

Psi4 1.4: Open-source software for high-throughput quantum chemistry

scientific article published on 01 May 2020

Psi4: an open-source ab initio electronic structure program

article

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

scientific article

Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates

scientific article published on 20 August 2018

Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach.

scientific article published on 18 July 2017

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

Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering

scientific article published on 15 September 2020

Reduction of Dinitrogen via 2,3'-Bipyridine-Mediated Tetraboration

scientific article published on 20 March 2020

Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit

scientific article published on 01 September 2019

Spin-Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations

scientific article published on 28 February 2018

Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects

scientific article published on 19 December 2018

Stable Boron Dithiolene Radicals

scientific article published on 22 May 2018

Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond.

scientific article published on 14 February 2017

Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight

scientific article published on 01 January 2020

The Hydrogen Abstraction Reaction H2S + OH → H2O + SH: Convergent Quantum Mechanical Predictions

scientific article published on 7 November 2017

The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds.

scientific article published on 4 September 2016

The Structure and Cl-O Dissociation Energy of the ClOO Radical: Finally, The Right Answers for The Right Reason

scientific article published on 14 February 2018

The Symmetric Exchange Reaction OH + H2O → H2O + OH: Convergent Quantum Mechanical Predictions

scientific article

The atmospheric importance of methylamine additions to Criegee intermediates

scientific article published on 01 October 2020

The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O

scientific article published on 27 April 2020

Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis.

scientific article published on 6 January 2017

Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains

scientific article published on 25 June 2019

Unusual η1 -Coordinated Alkyne and Alkene Complexes

scientific article published on 06 November 2019

π-Hydrogen Bonding Probes the Reactivity of Aromatic Compounds: Nitration of Substituted Benzenes

scientific article published on 24 January 2019

List of works by Henry F. Schaefer

1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure.

A Reflection on Norman Louis Allinger

A Stable Anionic Dithiolene Radical.

A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.

Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

Assessing the orbital-optimized unitary Ansatz for density cumulant theory

Binuclear Cobalt Paddlewheel-Type Complexes: Relating Metal-Metal Bond Lengths to Formal Bond Orders

Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex.

C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

Carbene-Stabilized Disilicon as a Silicon-Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex

Carbon-Hydrogen Activation in Zerovalent Bis(1,5-cyclooctadiene) Complexes of the First Row Transition Metals: A Theoretical Study.

Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

Coupled Cluster Externally Corrected by Adaptive Configuration Interaction

Cyclobutyne: Minimum or Transition State?

Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations

Dispersion Effects in Stabilizing Organometallic Compounds: Tetra-1-norbornyl Derivatives of the First-Row Transition Metals as Exceptional Examples

Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry

Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical

Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C-N and C-H Bond Cleavage

Fermi.jl: A Modern Design for Quantum Chemistry

Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde

Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions

In Defense of Merit in Science

Is silver a mere terminal oxidant in palladium catalyzed C-H bond activation reactions?

Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods

Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands

Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen

Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc

Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst

Mini-Review on Structure–Reactivity Relationship for Aromatic Molecules: Recent Advances

Noncovalent Interactions between Molecular Hydrogen and the Alkali Fluorides: H-H···F-M (M = Li, Na, K, Rb, Cs). High Level Theoretical Predictions and SAPT Analysis

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

Prototypical Transition-Metal Carbenes, (CO)5Cr═CH2, (CO)4Fe═CH2, (CO)3Ni═CH2, (CO)5Mo═CH2, (CO)4Ru═CH2, (CO)3Pd═CH2, (CO)5W═CH2, (CO)4Os═CH2, and (CO)3Pt═CH2: Challenge to Experiment

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 1.4: Open-source software for high-throughput quantum chemistry

Psi4: an open-source ab initio electronic structure program

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates

Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach.

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

Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering

Reduction of Dinitrogen via 2,3'-Bipyridine-Mediated Tetraboration

Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit

Spin-Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations

Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects

Stable Boron Dithiolene Radicals

Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond.

Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight

The Hydrogen Abstraction Reaction H2S + OH → H2O + SH: Convergent Quantum Mechanical Predictions

The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds.

The Structure and Cl-O Dissociation Energy of the ClOO Radical: Finally, The Right Answers for The Right Reason

The Symmetric Exchange Reaction OH + H2O → H2O + OH: Convergent Quantum Mechanical Predictions

The atmospheric importance of methylamine additions to Criegee intermediates

The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O

Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis.

Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains

Unusual η1 -Coordinated Alkyne and Alkene Complexes

π-Hydrogen Bonding Probes the Reactivity of Aromatic Compounds: Nitration of Substituted Benzenes