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Henry F Schaefer (H F Schaefer, Henry F Schaefer Iii)

ORCID

Publication Activity (10 Years)

Years Active: 2016-2023
Publications (10 Years): 104

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

Inorganic chemistry

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Andy Jiang, Justin M Turney, Henry F Schaefer
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. Journal of chemical theory and computation 19 (5) (2023)
Laura N Olive, Eric V Dornshuld, Henry F Schaefer, Gregory S Tschumper
Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF 4 - (H 2 O) n =1,2,3,4 . The journal of physical chemistry. A (2023)
Andy Jiang, Justin M Turney, Henry F Schaefer
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. Journal of chemical theory and computation (2023)
Xinyuan Zhang, Xiaoting Chen, Yan Lin, Yan Meng, Guoliang Li, Yaoming Xie, Henry F Schaefer
Probing the Potential Energy Profile of the I + (H 2 O) 3 → HI + (H 2 O) 2 OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included. Molecules (Basel, Switzerland) 28 (2) (2023)
Xinyuan Zhang, Xiaoting Chen, Yan Lin, Yan Meng, Guoliang Li, Yaoming Xie, Henry F Schaefer
Probing the Potential Energy Profile of the I + (H 2 O) 3 → HI + (H 2 O) 2 OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included. Molecules (Basel, Switzerland) 28 (2) (2023)
Mei Tang, Guoliang Li, Minggang Guo, Guilin Liu, Yuqian Huang, Shuqiong Zeng, Zhenwei Niu, Ni-Na Ge, Yaoming Xie, Henry F Schaefer
The highly exothermic hydrogen abstraction reaction H 2 Te + OH → H 2 O + TeH: comparison with analogous reactions for H 2 Se and H 2 S. Physical chemistry chemical physics : PCCP (2023)
Mei Tang, Guoliang Li, Minggang Guo, Guilin Liu, Yuqian Huang, Shuqiong Zeng, Zhenwei Niu, Ni-Na Ge, Yaoming Xie, Henry F Schaefer
The highly exothermic hydrogen abstraction reaction H 2 Te + OH → H 2 O + TeH: comparison with analogous reactions for H 2 Se and H 2 S. Physical chemistry chemical physics : PCCP 25 (9) (2023)
Xinyuan Zhang, Xiaoting Chen, Yan Lin, Yan Meng, Guoliang Li, Yaoming Xie, Henry F Schaefer
Probing the Potential Energy Profile of the I + (H 2 O) 3 → HI + (H 2 O) 2 OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included. Molecules (Basel, Switzerland) 28 (2) (2023)
Xinyuan Zhang, Xiaoting Chen, Yan Lin, Yan Meng, Guoliang Li, Yaoming Xie, Henry F Schaefer
Probing the Potential Energy Profile of the I + (H 2 O) 3 → HI + (H 2 O) 2 OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included. Molecules (Basel, Switzerland) 28 (2) (2023)
James M Begley, Gustavo J R Aroeira, Justin M Turney, Gary E Douberly, Henry F Schaefer
Enthalpies of formation for Criegee intermediates: A correlation energy convergence study. The Journal of chemical physics 158 (3) (2023)
Nery Villegas-Escobar, Preston R Hoobler, Alejandro Toro-Labbé, Henry F Schaefer
High-Level Coupled-Cluster Study on Substituent Effects in H 2 Activation by Low-Valent Aluminyl Anions. The journal of physical chemistry. A 127 (4) (2023)
James M Begley, Gustavo J R Aroeira, Justin M Turney, Gary E Douberly, Henry F Schaefer
Enthalpies of formation for Criegee intermediates: A correlation energy convergence study. The Journal of chemical physics 158 (3) (2023)
Nery Villegas-Escobar, Preston R Hoobler, Alejandro Toro-Labbé, Henry F Schaefer
High-Level Coupled-Cluster Study on Substituent Effects in H 2 Activation by Low-Valent Aluminyl Anions. The journal of physical chemistry. A (2023)
Addison K Bralick, Erica C Mitchell, Anna C Doner, Annabelle R Webb, Matthew G Christianson, Justin M Turney, Brandon Rotavera, Henry F Schaefer
Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical-Experimental Study. The journal of physical chemistry. A 127 (17) (2023)
Andy Jiang, Justin M Turney, Henry F Schaefer
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. Journal of chemical theory and computation 19 (5) (2023)
Andy Jiang, Justin M Turney, Henry F Schaefer
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. Journal of chemical theory and computation 19 (5) (2023)
Addison K Bralick, Erica C Mitchell, Anna C Doner, Annabelle R Webb, Matthew G Christianson, Justin M Turney, Brandon Rotavera, Henry F Schaefer
Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical-Experimental Study. The journal of physical chemistry. A 127 (17) (2023)
Addison K Bralick, Erica C Mitchell, Anna C Doner, Annabelle R Webb, Matthew G Christianson, Justin M Turney, Brandon Rotavera, Henry F Schaefer
Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical-Experimental Study. The journal of physical chemistry. A (2023)
T Daniel Crawford, Anna I Krylov, Henry F Schaefer, Troy Van Voorhis
MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics. The journal of physical chemistry. A 127 (23) (2023)
Xinyuan Zhang, Xiaoting Chen, Yan Lin, Yan Meng, Guoliang Li, Yaoming Xie, Henry F Schaefer
Probing the Potential Energy Profile of the I + (H 2 O) 3 → HI + (H 2 O) 2 OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included. Molecules (Basel, Switzerland) 28 (2) (2023)
Addison K Bralick, Erica C Mitchell, Anna C Doner, Annabelle R Webb, Matthew G Christianson, Justin M Turney, Brandon Rotavera, Henry F Schaefer
Simulation of the VUV Absorption Spectra of Oxygenates and Hydrocarbons: A Joint Theoretical-Experimental Study. The journal of physical chemistry. A 127 (17) (2023)
Mitchell E Lahm, Marcus A Bartlett, Tao Liang, Liang Pu, Wesley D Allen, Henry F Schaefer
The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation. The Journal of chemical physics 159 (2) (2023)
Mitchell E Lahm, Nathaniel L Kitzmiller, Henry F Mull, Wesley D Allen, Henry F Schaefer
Concordant Mode Approach for Molecular Vibrations. Journal of the American Chemical Society (2022)
Yanshu Wang, Huijie Wang, Huidong Li, Yucheng Hu, Qunchao Fan, Robert Bruce King, Henry F Schaefer
Substituent, Solvent, and Dispersion Effects on the Zwitterionic Character and Dimerization Thermochemistry of the Group 6 Fulvene Metal Tricarbonyl Complexes. The journal of physical chemistry. A 126 (3) (2022)
Guoliang Li, Ying Yao, Yan Lin, Yan Meng, Yaoming Xie, Henry F Schaefer
The reaction between the bromine atom and the water trimer: high level theoretical studies. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Mitchell E Lahm, Nathaniel L Kitzmiller, Henry F Mull, Wesley D Allen, Henry F Schaefer
Concordant Mode Approach for Molecular Vibrations. Journal of the American Chemical Society 144 (51) (2022)
Gustavo J R Aroeira, Matthew M Davis, Justin M Turney, Henry F Schaefer
Fermi.jl: A Modern Design for Quantum Chemistry. Journal of chemical theory and computation 18 (2) (2022)
Mitchell E Lahm, Nathaniel L Kitzmiller, Henry F Mull, Wesley D Allen, Henry F Schaefer
Concordant Mode Approach for Molecular Vibrations. Journal of the American Chemical Society 144 (51) (2022)
Pascal Vermeeren, Marco Dalla Tiezza, Mark E Wolf, Mitchell E Lahm, Wesley D Allen, Henry F Schaefer, Trevor A Hamlin, Friedrich Matthias Bickelhaupt
Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance. Physical chemistry chemical physics : PCCP 24 (30) (2022)
Yuzhong Wang, Phuong M Tran, Mitchell E Lahm, Yaoming Xie, Pingrong Wei, Earle R Adams, John N Glushka, Zichun Ren, Vladimir V Popik, Henry F Schaefer, Gregory H Robinson
Activation of Ammonia by a Carbene-Stabilized Dithiolene Zwitterion. Journal of the American Chemical Society 144 (36) (2022)
Derek R Langstieh, Richard H Duncan Lyngdoh, Robert Bruce King, Henry F Schaefer
Lantern-type dinickel complexes: An exploration of possibilities for nickel-nickel bonding with bridging bidentate ligands. Journal of computational chemistry (2022)
Boris Galabov, Sonia Ilieva, Diana Valentinova Cheshmedzhieva, Valya Nikolova, Vassil A Popov, Boriana Hadjieva, Henry F Schaefer
Mini-Review on Structure-Reactivity Relationship for Aromatic Molecules: Recent Advances. ACS omega 7 (10) (2022)
Nathaniel L Kitzmiller, Mark E Wolf, Justin M Turney, Henry F Schaefer
Toward the Observation of the Tin and Lead Analogs of Formaldehyde. The journal of physical chemistry. A 126 (43) (2022)
Mitchell E Lahm, Nathaniel L Kitzmiller, Henry F Mull, Wesley D Allen, Henry F Schaefer
Concordant Mode Approach for Molecular Vibrations. Journal of the American Chemical Society 144 (51) (2022)
Zixing Jia, Long-Fei Li, Xuewen Zhang, Kan Yang, Huidong Li, Yaoming Xie, Henry F Schaefer
Acceleration Effect of Bases on Mn Pincer Complex-Catalyzed CO 2 Hydroboration. Inorganic chemistry 61 (9) (2022)
Sebastian Anila, Cherumuttathu H Suresh, Henry F Schaefer
Demarcating Noncovalent and Covalent Bond Territories: Imine-CO 2 Complexes and Cooperative CO 2 Capture. The journal of physical chemistry. A 126 (30) (2022)
Mark E Wolf, Elizabeth A Doty, Justin M Turney, Henry F Schaefer
Highly Strained Pn(CH)3 (Pn = N, P, As, Sb, Bi) Tetrahedranes: Theoretical Characterization. The journal of physical chemistry. A 125 (12) (2021)
Xuewen Zhang, Longfei Li, Zeyu Wu, Huajie Zhu, Yaoming Xie, Henry F Schaefer
Heteroatom (N, P, As, Sb, Bi) Effects on the Resonance-Stabilized 2-, 3-, and 4-Picolyl Radicals. Inorganic chemistry 60 (8) (2021)
Daniel G A Smith, Annabelle T Lolinco, Zachary L Glick, Jiyoung Lee, Asem Alenaizan, Taylor A Barnes, Carlos H Borca, Roberto Di Remigio, David L Dotson, Sebastian Ehlert, Alexander G Heide, Michael F Herbst, Jan Hermann, Colton B Hicks, Joshua T Horton, Adrian G Hurtado, Peter Kraus, Holger Kruse, Sebastian J R Lee, Jonathon P Misiewicz, Levi N Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B Schriber, Andrew C Simmonett, Johannes Steinmetzer, Jeffrey R Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D Chodera, Andreas Dreuw, Heather J Kulik, Fang Liu, Todd J Martinez, Devin A Matthews, Henry F Schaefer, Jiřı Šponer, Justin M Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A King, John F Stanton, Mark S Gordon, Theresa L Windus, C David Sherrill, Lori A Burns
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of chemical physics 155 (20) (2021)
Henry F Mull, Justin M Turney, Gary E Douberly, Henry F Schaefer
Kinetic Stability of Pentazole. The journal of physical chemistry. A 125 (41) (2021)
Nery Villegas-Escobar, Alejandro Toro-Labbe, Henry F Schaefer
Contrasting the Mechanism of H2 Activation by Monomeric and Potassium-Stabilized Dimeric AlI Complexes: Do Potassium Atoms Exert any Cooperative Effect? Chemistry (Weinheim an der Bergstrasse, Germany) 27 (69) (2021)
Henry F Schaefer, William L Jorgensen
A Reflection on Norman Louis Allinger. Journal of chemical theory and computation 17 (4) (2021)
Guoliang Li, Ying Yao, Sheng-Yao Lv, Yaoming Xie, Gary E Douberly, Henry F Schaefer
Potential energy profile for the Cl + (H2O)3 → HCl + (H2O)2OH reaction. A CCSD(T) study. Physical chemistry chemical physics : PCCP 23 (47) (2021)
Huidong Li, Yucheng Hu, Long-Fei Li, Yaoming Xie, Henry F Schaefer
Synthesis of Methanesulfonic Acid Directly from Methane: The Cation Mechanism or the Radical Mechanism? The journal of physical chemistry letters 12 (28) (2021)
Yuzhong Wang, Phuong M Tran, Yaoming Xie, Pingrong Wei, John N Glushka, Henry F Schaefer, Gregory H Robinson
Carbene-Stabilized Dithiolene (L0 ) Zwitterions. Angewandte Chemie (International ed. in English) 60 (42) (2021)
Preston R Hoobler, Nery Villegas-Escobar, Justin M Turney, Alejandro Toro-Labbe, Henry F Schaefer
Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory. The journal of physical chemistry. A 125 (48) (2021)
Adam S Abbott, Boyi Z Abbott, Justin M Turney, Henry F Schaefer
Arbitrary-Order Derivatives of Quantum Chemical Methods via Automatic Differentiation. The journal of physical chemistry letters 12 (12) (2021)
Guoliang Li, Chunxiang Huang, Yaoming Xie, Gregory H Robinson, Henry F Schaefer
Unusual Structures of the Parent Molecules Diarsene, Distibene, and Dibismuthene: Toward Their Observation. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (62) (2020)
Fitzerald Hujon, Richard H Duncan Lyngdoh, Henry F Schaefer, Robert Bruce King
Binuclear Cobalt Paddlewheel-Type Complexes: Relating Metal-Metal Bond Lengths to Formal Bond Orders. Inorganic chemistry 60 (2) (2020)
Jonathon P Misiewicz, Kevin B Moore, Peter R Franke, W James Morgan, Justin M Turney, Gary E Douberly, Henry F Schaefer
Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight. The Journal of chemical physics 152 (2) (2020)
Marissa L Estep, Kevin B Moore, Henry F Schaefer
Assessing the Viability of the Methylsulfinyl Radical-Ozone Reaction. Chemphyschem : a European journal of chemical physics and physical chemistry 21 (12) (2020)
Huidong Li, Linshen Wang, Yucheng Hu, Ze Zhang, Di Wan, Qunchao Fan, Robert Bruce King, Henry F Schaefer
Comparative Study of the Thermal Stabilities of the Experimentally Known High-Valent Fe(IV) Compounds Fe(1-norbornyl)4 and Fe(cyclohexyl)4. The journal of physical chemistry. A 124 (34) (2020)
Mitchell E Lahm, Ryan K Maynard, Justin M Turney, Frank Weinhold, Henry F Schaefer
Substituted Ortho-Benzynes: Properties of the Triple Bond. The Journal of organic chemistry 85 (15) (2020)
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince, Uğur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics 152 (18) (2020)
Nery Villegas-Escobar, Henry F Schaefer, Alejandro Toro-Labbe
Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts. The journal of physical chemistry. A 124 (6) (2020)
Longfei Li, Zeyu Wu, Huajie Zhu, Gregory H Robinson, Yaoming Xie, Henry F Schaefer
Reduction of Dinitrogen via 2,3'-Bipyridine-Mediated Tetraboration. Journal of the American Chemical Society 142 (13) (2020)
Yuzhong Wang, Cynthia A Tope, Yaoming Xie, Pingrong Wei, Jeffrey L Urbauer, Henry F Schaefer, Gregory H Robinson
Carbene-Stabilized Disilicon as a Silicon-Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex. Angewandte Chemie (International ed. in English) 59 (23) (2020)
Yuzhong Wang, Yaoming Xie, Pingrong Wei, Soshawn A Blair, Dongtao Cui, Michael K Johnson, Henry F Schaefer, Gregory H Robinson
A Stable Naked Dithiolene Radical Anion and Synergic THF Ring-Opening. Journal of the American Chemical Society 142 (41) (2020)
Jonathon P Misiewicz, Justin M Turney, Henry F Schaefer
Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal Ordering. Journal of chemical theory and computation 16 (10) (2020)
Gustavo J R Aroeira, Madeline M Davis, Justin M Turney, Henry F Schaefer
Coupled Cluster Externally Corrected by Adaptive Configuration Interaction. Journal of chemical theory and computation 17 (1) (2020)
Beulah S Narendrapurapu, Michael C Bowman, Yaoming Xie, Henry F Schaefer, Nikolay V Tkachenko, Alexander I Boldyrev, Guoliang Li
Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be2H2, Mg2H2, Ca2H2, Sr2H2, and Ba2H2. Proposals for Observations. Inorganic chemistry 59 (15) (2020)
Nathaniel L Kitzmiller, Mark E Wolf, Justin M Turney, Henry F Schaefer
The HOX⋯SO2 (X=F, Cl, Br, I) Binary Complexes: Implications for Atmospheric Chemistry. Chemphyschem : a European journal of chemical physics and physical chemistry 22 (1) (2020)
Boris Galabov, Gergana Koleva, Boriana Hadjieva, Henry F Schaefer
π-Hydrogen Bonding Probes the Reactivity of Aromatic Compounds: Nitration of Substituted Benzenes. The journal of physical chemistry. A 123 (5) (2019)
Longfei Li, Mengxian Dong, Hua-Jie Zhu, Bin Peng, Yaoming Xie, Henry F Schaefer
Unusual η1 -Coordinated Alkyne and Alkene Complexes. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (68) (2019)
Michael C Bowman, Gary E Douberly, Henry F Schaefer
Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers. Physical chemistry chemical physics : PCCP 21 (21) (2019)
Huidong Li, Yucheng Hu, Di Wan, Ze Zhang, Qunchao Fan, Robert Bruce King, Henry F Schaefer
Dispersion Effects in Stabilizing Organometallic Compounds: Tetra-1-norbornyl Derivatives of the First-Row Transition Metals as Exceptional Examples. The journal of physical chemistry. A 123 (44) (2019)
Qunchao Fan, Huidong Li, Jia Fu, Zhixiang Fan, Yonggen Xu, Hao Feng, Yaoming Xie, Robert Bruce King, Henry F Schaefer
Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains. The journal of physical chemistry. A 123 (26) (2019)
Marcus A Bartlett, Arianna H Kazez, Henry F Schaefer, Wesley D Allen
Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit. The Journal of chemical physics 151 (9) (2019)
Peter R Franke, Joseph T Brice, Christopher P Moradi, Henry F Schaefer, Gary E Douberly
Ethyl + O2 in Helium Nanodroplets: Infrared Spectroscopy of the Ethylperoxy Radical. The journal of physical chemistry. A 123 (16) (2019)
Mei Tang, Xiangrong Chen, Yaoming Xie, Henry F Schaefer
Hydrogen Abstraction Reaction H2Se + OH → H2O + SeH: Comparison with the Analogous Hydrogen Sulfide and Water Reactions. Inorganic chemistry 58 (3) (2019)
Matthew M Davis, Jared D Weidman, Adam S Abbott, Gary E Douberly, Justin M Turney, Henry F Schaefer
Characterization of the 2-methylvinoxy radical + O2 reaction: A focal point analysis and composite multireference study. The Journal of chemical physics 151 (12) (2019)
Boyi Z Abbott, Doaa Altarawy, Taylor Barnes, Justin M Turney, Henry F Schaefer
Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods. Journal of chemical theory and computation 15 (8) (2019)
Bangaru Bhaskararao, Sukriti Singh, Megha Anand, Pritha Verma, Prafull Prakash, Athira C, Santanu Malakar, Henry F Schaefer, Raghavan B Sunoj
Is silver a mere terminal oxidant in palladium catalyzed C-H bond activation reactions? Chemical science 11 (1) (2019)
Adam S Abbott, Justin M Turney, Boyi Z Abbott, Daniel G A Smith, Doaa Altarawy, Henry F Schaefer
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces. Journal of chemical theory and computation 15 (8) (2019)
Zhi Sun, Henry F Schaefer
Cyclobutyne: Minimum or Transition State? The Journal of organic chemistry 84 (9) (2019)
Michael C Bowman, Alexandra D Burke, Justin M Turney, Henry F Schaefer
Mechanisms of the Ethynyl Radical Reaction with Molecular Oxygen. The journal of physical chemistry. A 122 (49) (2018)
W James Morgan, Devin A Matthews, Magnus Ringholm, Jay Agarwal, Justin Z Gong, Kenneth Ruud, Wesley D Allen, John F Stanton, Henry F Schaefer
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. Journal of chemical theory and computation 14 (3) (2018)
Dan Zhou, Guoliang Li, Kevin B Moore, Yaoming Xie, Kirk A Peterson, Henry F Schaefer
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. Journal of chemical theory and computation 14 (10) (2018)
Zhi Sun, Kevin B Moore, John Grant Hill, Kirk A Peterson, Henry F Schaefer, Roald Hoffmann
Alkali-Metal Trihalides: M+X3- Ion Pair or MX-X2 Complex? The journal of physical chemistry. B 122 (13) (2018)
Yuzhong Wang, Yaoming Xie, Pingrong Wei, Soshawn A Blair, Dongtao Cui, Michael K Johnson, Henry F Schaefer, Gregory H Robinson
Stable Boron Dithiolene Radicals. Angewandte Chemie (International ed. in English) 57 (26) (2018)
Longfei Li, Ming Lei, Yaoming Xie, Frank Weinhold, Henry F Schaefer
Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners. Inorganic chemistry 57 (13) (2018)
Daniel G A Smith, Lori A Burns, Dominic A Sirianni, Daniel R Nascimento, Ashutosh Kumar, Andrew M James, Jeffrey B Schriber, Tianyuan Zhang, Boyi Zhang, Adam S Abbott, Eric J Berquist, Marvin H Lechner, Leonardo A Cunha, Alexander G Heide, Jonathan M Waldrop, Tyler Y Takeshita, Asem Alenaizan, Daniel Neuhauser, Rollin A King, Andrew C Simmonett, Justin M Turney, Henry F Schaefer, Francesco A Evangelista, A Eugene DePrince, T Daniel Crawford, Konrad Patkowski, C David Sherrill
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of chemical theory and computation 14 (7) (2018)
Richard H Duncan Lyngdoh, Henry F Schaefer, Robert Bruce King
Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc. Chemical reviews 118 (24) (2018)
Adam S Abbott, Henry F Schaefer
The Structure and Cl-O Dissociation Energy of the ClOO Radical: Finally, the Right Answers for the Right Reason. The journal of physical chemistry. A 122 (9) (2018)
Soumyadeb Dey, Dhivya Manogaran, Sadasivam Manogaran, Henry F Schaefer
Quantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates. The journal of physical chemistry. A 122 (34) (2018)
Boyi Zhang, Jonathon E Vandezande, Ryan D Reynolds, Henry F Schaefer
Spin-Orbit Coupling via Four-Component Multireference Methods: Benchmarking on p-Block Elements and Tentative Recommendations. Journal of chemical theory and computation 14 (3) (2018)
Jared D Weidman, Marissa L Estep, Henry F Schaefer
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. The journal of physical chemistry. A 122 (32) (2018)
Longfei Li, Ming Lei, Li Liu, Yaoming Xie, Henry F Schaefer
Metal-Substrate Cooperation Mechanism for Dehydrogenative Amidation Catalyzed by a PNN-Ru Catalyst. Inorganic chemistry 57 (15) (2018)
Yan Zhang, Yaoming Xie, Henry F Schaefer, Judy I-Chia Wu
Stabilizing Borinium Cations [X-B-X]+ through Conjugation and Hyperconjugation Effects. Inorganic chemistry 58 (1) (2018)
Jia Hu, Hao Feng, Yaoming Xie, Robert Bruce King, Henry F Schaefer
Carbon-Hydrogen Activation in Zerovalent Bis(1,5-cyclooctadiene) Complexes of the First Row Transition Metals: A Theoretical Study. The journal of physical chemistry. A 122 (12) (2018)
Sarvesh Kumar Pandey, Dhivya Manogaran, Sadasivam Manogaran, Henry F Schaefer
Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach. The journal of physical chemistry. A 121 (32) (2017)
Mei Tang, Xiangrong Chen, Zhi Sun, Yaoming Xie, Henry F Schaefer
The Hydrogen Abstraction Reaction H2S + OH → H2O + SH: Convergent Quantum Mechanical Predictions. The journal of physical chemistry. A 121 (47) (2017)
Kevin B Moore, Keyarash Sadeghian, C David Sherrill, Christian Ochsenfeld, Henry F Schaefer
C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of chemical theory and computation 13 (11) (2017)
Elvis Maradzike, Gergely Gidofalvi, Justin M Turney, Henry F Schaefer, A Eugene DePrince
Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory. Journal of chemical theory and computation 13 (9) (2017)
Yuzhong Wang, Hunter P Hickox, Yaoming Xie, Pingrong Wei, Soshawn A Blair, Michael K Johnson, Henry F Schaefer, Gregory H Robinson
A Stable Anionic Dithiolene Radical. Journal of the American Chemical Society 139 (20) (2017)
Kevin V Murphy, Whitney J Morgan, Zhi Sun, Henry F Schaefer, Jay Agarwal
Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis. The journal of physical chemistry. A 121 (5) (2017)
Heming Jiang, Tian-Yu Sun, Xiao Wang, Yaoming Xie, Xinhao Zhang, Yun-Dong Wu, Henry F Schaefer
A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment. Organic letters 19 (24) (2017)
Dongsheng Rong, Shida Gong, Chaoyang Wang, Qiong Luo, Qian-Shu Li, Yaoming Xie, Robert Bruce King, Henry F Schaefer
Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex. Inorganic chemistry 56 (23) (2017)
Herzain I Rivera-Arrieta, Justin M Turney, Henry F Schaefer
Structural Distortions Accompanying Noncovalent Interactions: Methane-Water, the Simplest C-H Hydrogen Bond. Journal of chemical theory and computation 13 (3) (2017)
Yuzhong Wang, Hunter P Hickox, Yaoming Xie, Pingrong Wei, Henry F Schaefer, Gregory H Robinson
Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C-N and C-H Bond Cleavage. Journal of the American Chemical Society 139 (45) (2017)

Henry F Schaefer.css-eqlu8i{font-size:small;padding-left:4px;} (H F Schaefer, Henry F Schaefer Iii)

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Henry F Schaefer (H F Schaefer, Henry F Schaefer Iii)