Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N-C)(CO)3] complexes von Agarwal, Jay, Stanton Iii, Charles J, Shaw, Travis W, Vandezande, Jonathon E, Majetich, George F, Bocarsly, Andrew B, Schaefer Iii, Henry F

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Electrophile Affinity: A Reactivity Measure for Aromatic Substitution von Koleva, Gergana, Galabov, Boris, Wu, Judy I, Schaefer III, Henry F, Schleyer, Paul von R

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Reactivity in Friedel-Crafts aromatic benzylation: the role of the electrophilic reactant von Cheshmedzhieva, Diana, Atanasov, Ivan, Ilieva, Sonia, Galabov, Boris, Schaefer Iii, Henry F

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Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory von Jiang, Andy, Turney, Justin M., Schaefer, Henry F.

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NHC-Containing Manganese(I) Electrocatalysts for the Two-Electron Reduction of CO2 von Agarwal, Jay, Shaw, Travis W., Stanton III, Charles J., Majetich, George F., Bocarsly, Andrew B., Schaefer III, Henry F.

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Predicting Molecules--More Realism, Please von Hoffmann, Roald, Schleyer, Paul von Ragué, Schaefer, Henry F. III

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

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Stable Silicon(0) Compound with a Si=Si Double Bond von Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, Henry F. III, von R. Schleyer, Paul, Robinson, Gregory H

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Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde von Morgan, W. James, Matthews, Devin A, Ringholm, Magnus, Agarwal, Jay, Gong, Justin Z, Ruud, Kenneth, Allen, Wesley D, Stanton, John F

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Re-examining ammonia addition to the Criegee intermediate: converging to chemical accuracy von Misiewicz, Jonathon P, Elliott, Sarah N, Moore, Kevin B, Schaefer, Henry F

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Carbene-Stabilized Diphosphorus von Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, III, Henry F, Schleyer, Paul v. R, Robinson, Gregory H

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Why does Togni's reagent I exist in the high-energy hypervalent iodine form? Re-evaluation of benziodoxole based hypervalent iodine reagents von Sun, Tian-Yu, Wang, Xiao, Geng, Hao, Xie, Yaoming, Wu, Yun-Dong, Zhang, Xinhao, Schaefer, 3rd, Henry F

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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 von Zhang, Xinyuan, Chen, Xiaoting, Lin, Yan, Meng, Yan, Li, Guoliang, Xie, Yaoming, Schaefer, Henry F.

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Highly Strained Pn(CH)3 (Pn = N, P, As, Sb, Bi) Tetrahedranes: Theoretical Characterization von Wolf, Mark E, Doty, Elizabeth A, Turney, Justin M, Schaefer III, Henry F

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The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla-Beryllium, -Calcium, -Strontium, and -Barium Compounds von Li, Huidong, Feng, Hao, Xie, Yaoming, Schaefer III, Henry F.

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Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues von Hoobler, Preston R., Turney, Justin M., Agarwal, Jay, Schaefer, Henry F.

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SN2P2: A Neutral Five-Membered Sulfur-Pnictogen(III) Ring von Zeng, Xiaoqing, Li, Hongmin, Sun, Hailong, Beckers, Helmut, Willner, Helge, Schaefer III, Henry F.

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

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Proton-transfer in hydrogenated guanine-cytosine trimer neutral species, cations, and anions embedded in B-form DNA von Lin, Yuexia, Wang, Hongyan, Wu, Yingxi, Gao, Simin, Schaefer III, Henry F

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Covalent Hypercoordination: Can Carbon Bind Five Methyl Ligands? von McKee, William C., Agarwal, Jay, Schaefer III, Henry F., Schleyer, Paul von R.

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