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List of works by Henry F. Schaefer

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Psi4: an open-source ab initio electronic structure program

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

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

scientific article
A Stable Anionic Dithiolene Radical.

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

scientific article published on 18 July 2017
The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds.

scientific article published on 4 September 2016
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
Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond.

scientific article published on 14 February 2017
C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.

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

scientific article published on 16 July 2019
Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst

scientific article published on 16 July 2018
Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates

scientific article published on 20 August 2018
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
Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical

scientific article published on 16 April 2019
Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory.

scientific article
Cyclobutyne: Minimum or Transition State?

scientific article published on 22 April 2019
Carbon-Hydrogen Activation in Zerovalent Bis(1,5-cyclooctadiene) Complexes of the First Row Transition Metals: A Theoretical Study.

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

scientific article published on 01 January 2020
Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

scientific article published on 14 May 2019
Mini-Review on Structure–Reactivity Relationship for Aromatic Molecules: Recent Advances

scientific article published in 2022
Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects

scientific article published on 19 December 2018
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
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
Binuclear Cobalt Paddlewheel-Type Complexes: Relating Metal-Metal Bond Lengths to Formal Bond Orders

scientific article published on 28 December 2020
Is silver a mere terminal oxidant in palladium catalyzed C-H bond activation reactions?

scientific article published on 13 November 2019
Reduction of Dinitrogen via 2,3'-Bipyridine-Mediated Tetraboration

scientific article published on 20 March 2020
The atmospheric importance of methylamine additions to Criegee intermediates

scientific article published on 01 October 2020
Spin-Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations

scientific article published on 28 February 2018
π-Hydrogen Bonding Probes the Reactivity of Aromatic Compounds: Nitration of Substituted Benzenes

scientific article published on 24 January 2019
Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis.

scientific article published on 6 January 2017
Unusual η1 -Coordinated Alkyne and Alkene Complexes

scientific article published on 06 November 2019
Lantern‐type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands

scientific article published on 02 June 2022
Carbene-Stabilized Disilicon as a Silicon-Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex

scientific article published on 10 March 2020
Assessing the orbital-optimized unitary Ansatz for density cumulant theory

scientific article published on 01 December 2020
Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance

scientific article published in 2022
Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C-N and C-H Bond Cleavage

scientific article published in November 2017
Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit

scientific article published on 01 September 2019
A Reflection on Norman Louis Allinger

scientific article published on 17 March 2021
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
Alkali Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex?

scientific article published on 12 December 2017
Stable Boron Dithiolene Radicals

scientific article published on 22 May 2018
Coupled Cluster Externally Corrected by Adaptive Configuration Interaction

scientific article published on 04 December 2020
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
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
Energetics and mechanisms for the acetonyl radical + O2 reaction: An important system for atmospheric and combustion chemistry

scientific article published on 01 March 2020

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