Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N-C)(CO)3] complexes
Agarwal, Jay, Stanton Iii, Charles J, Shaw, Travis W, Vandezande, Jonathon E, Majetich, George F, Bocarsly, Andrew B, Schaefer Iii, Henry F
Published in Dalton transactions : an international journal of inorganic chemistry (07.02.2015)
Published in Dalton transactions : an international journal of inorganic chemistry (07.02.2015)
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Journal Article
Electrophile Affinity: A Reactivity Measure for Aromatic Substitution
Koleva, Gergana, Galabov, Boris, Wu, Judy I, Schaefer III, Henry F, Schleyer, Paul von R
Published in Journal of the American Chemical Society (21.10.2009)
Published in Journal of the American Chemical Society (21.10.2009)
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Journal Article
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
Jiang, Andy, Turney, Justin M., Schaefer, Henry F.
Published in Journal of chemical theory and computation (14.03.2023)
Published in Journal of chemical theory and computation (14.03.2023)
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Journal Article
Predicting Molecules--More Realism, Please
Hoffmann, Roald, Schleyer, Paul von Ragué, Schaefer, Henry F. III
Published in Angewandte Chemie (International ed.) (08.09.2008)
Published in Angewandte Chemie (International ed.) (08.09.2008)
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Journal Article
Carbene-Stabilized Diphosphorus
Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, III, Henry F, Schleyer, Paul v. R, Robinson, Gregory H
Published in Journal of the American Chemical Society (12.11.2008)
Published in Journal of the American Chemical Society (12.11.2008)
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Journal Article
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde
Morgan, W. James, Matthews, Devin A, Ringholm, Magnus, Agarwal, Jay, Gong, Justin Z, Ruud, Kenneth, Allen, Wesley D, Stanton, John F
Published in Journal of chemical theory and computation (13.03.2018)
Published in Journal of chemical theory and computation (13.03.2018)
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Journal Article
Highly Strained Pn(CH)3 (Pn = N, P, As, Sb, Bi) Tetrahedranes: Theoretical Characterization
Wolf, Mark E, Doty, Elizabeth A, Turney, Justin M, Schaefer III, Henry F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.04.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.04.2021)
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Journal Article
Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents
Sun, Tian-Yu, Wang, Xiao, Geng, Hao, Xie, Yaoming, Wu, Yun-Dong, Zhang, Xinhao, Schaefer, 3rd, Henry F
Published in Chemical communications (Cambridge, England) (01.01.2016)
Published in Chemical communications (Cambridge, England) (01.01.2016)
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Journal Article
Conclusive determination of ethynyl radical hydrogen abstraction energetics and kinetics
Bowman, Michael C., Burke, Alexandra D., Turney, Justin M., Schaefer III, Henry F.
Published in Molecular physics (17.10.2020)
Published in Molecular physics (17.10.2020)
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Journal Article
Probing the Potential Energy Profile of the I + (H2O)3 → HI + (H2O)2OH Forward and Reverse Reactions: High Level CCSD(T) Studies with Spin-Orbit Coupling Included
Zhang, Xinyuan, Chen, Xiaoting, Lin, Yan, Meng, Yan, Li, Guoliang, Xie, Yaoming, Schaefer, Henry F.
Published in Molecules (Basel, Switzerland) (16.01.2023)
Published in Molecules (Basel, Switzerland) (16.01.2023)
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Journal Article
Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues
Hoobler, Preston R., Turney, Justin M., Agarwal, Jay, Schaefer, Henry F.
Published in Chemphyschem (05.12.2018)
Published in Chemphyschem (05.12.2018)
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Journal Article
Remarkable electron accepting properties of the simplest benzenoid cyanocarbons: hexacyanobenzene, octacyanonaphthalene and decacyanoanthracene
Zhang, Xiuhui, Li, Qianshu, Ingels, Justin B, Simmonett, Andrew C, Wheeler, Steven E, Xie, Yaoming, King, R Bruce, Schaefer, 3rd, Henry F, Cotton, F Albert
Published in Chemical communications (Cambridge, England) (21.02.2006)
Published in Chemical communications (Cambridge, England) (21.02.2006)
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Journal Article
Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene
Wang, Xiao, Agarwal, Jay, Schaefer Iii, Henry F
Published in Physical chemistry chemical physics : PCCP (01.01.2016)
Published in Physical chemistry chemical physics : PCCP (01.01.2016)
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Journal Article
SN2P2: A Neutral Five-Membered Sulfur-Pnictogen(III) Ring
Zeng, Xiaoqing, Li, Hongmin, Sun, Hailong, Beckers, Helmut, Willner, Helge, Schaefer III, Henry F.
Published in Angewandte Chemie (International ed.) (19.01.2015)
Published in Angewandte Chemie (International ed.) (19.01.2015)
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Journal Article
Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory
Olive, Laura N., Heide, Alexandra D., Turney, Justin M., Schaefer, Henry F.
Published in ACS earth and space chemistry (18.07.2024)
Published in ACS earth and space chemistry (18.07.2024)
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