Publications by authors named "Henry Schaefer"

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H
Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals.
Erica C Mitchell, Lucas Azevedo Santos, Pascal Vermeeren, Mitchell E Lahm, Célia Fonseca Guerra, Henry F Schaefer

J Comput Chem· November 2025

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The Right Time at the Right Places.
Henry F Schaefer

Annu Rev Phys Chem· November 2025

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The Remarkable IO Molecule: A New View from Theory.
Carson L Tang, Justin M Turney, Henry F Schaefer

J Phys Chem A· August 2025

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Theoretical Atomic Charges vs Experimental Observables: Assessment of Predictions by Density Functionals.
Boris Galabov, Diana Cheshmedzhieva, Ivan Atanasov, Sonia Ilieva, Henry F Schaefer

J Org Chem· August 2025

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Unveiling Unusual Reactivity of SO and Unusual Type of S-X Long Bonds.
Shuai Ma, Longfei Li, Xiaofeng Xie, Peng Wang, He Bai, Henry F Schaefer

Inorg Chem· July 2025

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Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory.
Andy Jiang, Henry F Schaefer, Justin M Turney

J Chem Phys· April 2025

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Tests of the DFT Ladder for the Fulminic Acid Challenge.
Ashley M Allen, Laura N Olive Dornshuld, Patricia A Gonzalez Franco, Wesley D Allen, Henry F Schaefer

J Am Chem Soc· April 2025

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Amidinate- and Dithiolene-Based Silicon Complexes.
Yuzhong Wang, John C Johnson, Kayla G Palmer, Pingrong Wei, Earle R Adams, Henry F Schaefer

Organometallics· April 2025

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Giant Dipole Moments: Remarkable Effects Mono-, Di-, and Tri- Hydrated 5,6-Diaminobenzene-1,2,3,4-Tetracarbonnitrile.
Katherine Stanley, R Houston Givhan, Justin M Turney, Henry F Schaefer

J Comput Chem· April 2025

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Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory.
Andy Jiang, Henry F Schaefer, Justin M Turney

J Chem Theory Comput· March 2025

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Stabilization of [(N)BX] and [(N)BX] (X = H, F, Cl, Br) by Conjugation and Hyperconjugation Effects.
Dongyi Xiao, Qianyue Yu, Haifeng Yi, Yan Zhang, Gregory H Robinson, Henry F Schaefer

Inorg Chem· February 2025

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Alkyne dichotomy and hydrogen migration in binuclear cyclopentadienylmetal alkyne complexes.
Huidong Li, Jinfeng Luo, Haoyu Chen, Ruilin Lu, Yucheng Hu, Henry F Schaefer

RSC Adv· February 2025

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Why Are 5-Thioglycopyranosyl Donors More Axially Selective than their Glycopyranosyl Counterparts? A Low and Variable Temperature NMR Spectroscopy and Computational Study.
Daniil Ahiadorme, R Houston Givhan, Henry F Schaefer, David Crich

JACS Au· February 2025

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E
Evaluating the Importance of Conformers for Understanding the Vacuum-Ultraviolet Spectra of Oxiranes: Experiment and Theory.
Ian T Beck, Erica C Mitchell, Annabelle Webb Hill, Justin M Turney, Brandon Rotavera, Henry F Schaefer

J Phys Chem A· December 2024

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Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of CHM (M = Ti-Ni).
Huidong Li, Ruilin Lu, Haoyu Chen, Jinfeng Luo, Qunchao Fan, Henry F Schaefer

Organometallics· December 2024

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Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand.
Jinfeng Luo, Haoyu Chen, Huidong Li, Yongxiang Zheng, Qunchao Fan, Henry F Schaefer

Molecules· November 2024

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Automatic Differentiation for Explicitly Correlated MP2.
Erica C Mitchell, Justin M Turney, Henry F Schaefer

J Chem Theory Comput· October 2024

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Computationally Driven Discovery of a BCR-ABL1 Kinase Inhibitor with Activity in Multidrug-Resistant Chronic Myeloid Leukemia.
Jarvis Hill, R Houston Givhan, Bin Yi, Robert M Jones, Eugene F Douglass, Henry F Schaefer

J Med Chem· October 2024

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Fulminic acid: a quasibent spectacle.
Ashley M Allen, Laura N Olive, Patricia A Gonzalez Franco, Shiblee R Barua, Wesley D Allen, Henry F Schaefer

Phys Chem Chem Phys· September 2024

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Trinuclear and Tetranuclear Ruthenium Carbonyl Nitrosyls: Oxidation of a Carbonyl Ligand by an Adjacent Nitrosyl Ligand.
Shengchun Chen, Xuejun Feng, Yaoming Xie, R Bruce King, Henry F Schaefer

Molecules· September 2024

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Hydrogen bonding in 2,2,2-trifluoroethanol.
Soon Ng, Yaoming Xie, Henry F Schaefer

J Mol Model· September 2024

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Comparative Study of Neutral and Cationic SnH: Toward Laboratory Detection of the Cation.
Samuel Biggerstaff, Nathaniel L Kitzmiller, Justin M Turney, Henry F Schaefer

J Phys Chem A· August 2024

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Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.
Andy Jiang, Zachary L Glick, David Poole, Justin M Turney, C David Sherrill, Henry F Schaefer

J Chem Phys· August 2024

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MolSym: A Python package for handling symmetry in molecular quantum chemistry.
Stephen M Goodlett, Nathaniel L Kitzmiller, Justin M Turney, Henry F Schaefer

J Chem Phys· July 2024

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Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory.
Laura N Olive, Alexandra D Heide, Justin M Turney, Henry F Schaefer

ACS Earth Space Chem· July 2024

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