Search Results - "Schaefer, Henry F."

Metal–Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc by Duncan Lyngdoh, Richard H, Schaefer, Henry F, King, R. Bruce

“…This survey of metal–metal (MM) bond distances in binuclear complexes of the first row 3d-block elements reviews experimental and computational research on a…”
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Predicting Molecules--More Realism, Please by Hoffmann, Roald, Schleyer, Paul von Ragué, Schaefer, Henry F. III

“…To be or not to be: The terms “viable” and “fleeting,” rather than the imprecise term “stable,” are proposed to describe hypothetical molecules whose existence…”
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NHC-Containing Manganese(I) Electrocatalysts for the Two-Electron Reduction of CO2 by Agarwal, Jay, Shaw, Travis W., Stanton III, Charles J., Majetich, George F., Bocarsly, Andrew B., Schaefer III, Henry F.

“…The synthesis and characterization of the first catalytic manganese N‐heterocyclic carbene complexes are reported:…”
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Stable Silicon(0) Compound with a Si=Si Double Bond by Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, Henry F. III, von R. Schleyer, Paul, Robinson, Gregory H

“…Dative, or nonoxidative, ligand coordination is common in transition metal complexes; however, this bonding motif is rare in compounds of main group elements…”
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Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory by Jiang, Andy, Turney, Justin M., Schaefer, Henry F.

“…We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor…”
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Mechanisms for CO Production from CO2 Using Reduced Rhenium Tricarbonyl Catalysts by Agarwal, Jay, Fujita, Etsuko, Schaefer, Henry F, Muckerman, James T

“…The chemical conversion of CO2 has been studied by numerous experimental groups. Particularly the use of rhenium tricarbonyl-based molecular catalysts has…”
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Arbitrary-Order Derivatives of Quantum Chemical Methods via Automatic Differentiation by Abbott, Adam S, Abbott, Boyi Z, Turney, Justin M, Schaefer, Henry F

“…Herein, we present for the first time a general methodology for obtaining arbitrary-order nuclear coordinate derivatives of electronic energies derived from…”
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Automatic Differentiation for Explicitly Correlated MP2 by Mitchell, Erica C., Turney, Justin M., Schaefer, Henry F.

“…Automatic differentiation (AD) offers a route to achieve arbitrary-order derivatives of challenging wave function methods without the use of analytic gradients…”
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Hydrogen bonding in 2,2,2-trifluoroethanol by Ng, Soon, Xie, Yaoming, Schaefer, Henry F.

“…Context 2,2,2-Trifluoroethanol (TFE) is known as a membrane mimetic solvent. The IR spectrum, 1 H NMR spectrum, 13 C NMR spin‒lattice relaxation times (T 1 ),…”
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Carbene Stabilization of Diarsenic: From Hypervalency to Allotropy by Abraham, Mariham Y., Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, Schaefer III, Henry F., Schleyer, P. von R., Robinson, Gregory H.

“…Diarsenic as a Lewis acid: An N‐heterocyclic carbene stabilized diarsenic molecule [L:AsAs:L] (L:=:C{N(2,6‐iPr2C6H3)CH}2) (see scheme) has been prepared by…”
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Interactions of Electrons with Bare and Hydrated Biomolecules: From Nucleic Acid Bases to DNA Segments by Gu, Jiande, Leszczynski, Jerzy, Schaefer, Henry F

“…The authors examine interactions of electrons with bare and hydrated biomolecules with regard to nucleic acid bases and DNA segments…”
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Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach by Pandey, Sarvesh Kumar, Manogaran, Dhivya, Manogaran, Sadasivam

“…A new approach to quantify hydrogen bond strengths based on interaction coordinates (HBSBIC) is proposed and is very promising. In this research, it is assumed…”
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Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde by Morgan, W. James, Matthews, Devin A, Ringholm, Magnus, Agarwal, Jay, Gong, Justin Z, Ruud, Kenneth, Allen, Wesley D, Stanton, John F

“…Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory…”
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Computationally Driven Discovery of a BCR-ABL1 Kinase Inhibitor with Activity in Multidrug-Resistant Chronic Myeloid Leukemia by Hill, Jarvis, Givhan, R. Houston, Yi, Bin, Jones, Robert M., Douglass, Eugene F., Xi, Yaguang, Crich, David

“…The permeability glycoprotein, encoded by the ABCB1 gene, is widely implicated in multidrug resistance (MDR), as it has been shown to reduce the intracellular…”
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PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces by Abbott, Adam S, Turney, Justin M, Zhang, Boyi, Smith, Daniel G. A, Altarawy, Doaa, Schaefer, Henry F

“…We introduce a free and open-source software package (PES-Learn) which largely automates the process of producing high-quality machine learning models of…”
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Carbene-Stabilized Diphosphorus by Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, III, Henry F, Schleyer, Paul v. R, Robinson, Gregory H

“…The potassium graphite reduction of L:PCl3 leads to the formation of carbene-stabilized diphosphorus molecules, L:P−P:L, 1 (L: = :C{N(2,6-Pr i 2C6H3)CH}2) and…”
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Carbene‐Stabilized Disilicon as a Silicon‐Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex by Wang, Yuzhong, Tope, Cynthia A., Xie, Yaoming, Wei, Pingrong, Urbauer, Jeffrey L., Schaefer, Henry F., Robinson, Gregory H.

“…Reaction of carbene‐stabilized disilicon (1) with the lithium‐based dithiolene radical (2.) affords the first dianionic silicon tris(dithiolene) complex (3)…”
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Reduction of Dinitrogen via 2,3′-Bipyridine-Mediated Tetraboration by Li, Longfei, Wu, Zeyu, Zhu, Huajie, Robinson, Gregory H, Xie, Yaoming, Schaefer, Henry F

“…A new molecular system for nitrogen reduction, involving a 2,3′-bipyridine-anchored, end-on-bridging dinitrogen complex of the Me2B–BMe2 intermediate (4), has…”
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Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions by Galabov, Boris, Nalbantova, Didi, Schleyer, Paul von R, Schaefer, Henry F

“…The classic SEAr mechanism of electrophilic aromatic substitution (EAS) reactions described in textbooks, monographs, and reviews comprises the obligatory…”
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Stabilization of Silicon–Carbon Mixed Oxides by Wang, Yuzhong, Chen, Mingwei, Xie, Yaoming, Wei, Pingrong, Schaefer, Henry F, Robinson, Gregory H

“…The first carbene-stabilized silicon–carbon mixed oxide, (SiO2)2CO2 (4), was synthesized by CO2 oxidation of either carbene-stabilized disilicon, L:SiSi:L (L:…”
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