Search Results - "McAlexander, Harley R"

A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties by McAlexander, Harley R, Crawford, T. Daniel

“…We have investigated the performance of the reduced-scaling coupled cluster method based on projected atomic orbitals (PAOs), pair natural orbitals (PNOs), and…”
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Comparison of Small Molecule and Polymeric Urethanes, Thiourethanes, and Dithiourethanes: Hydrogen Bonding and Thermal, Physical, and Mechanical Properties by Li, Qin, Zhou, Hui, Wicks, Douglas A, Hoyle, Charles E, Magers, David H, McAlexander, Harley R

“…The hydrogen bonding behavior of a homologous series of small molecule and polymeric urethanes, thiourethanes, and dithiourethanes was investigated in…”
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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability by Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David

“…Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock, density functional theory, configuration interaction, and…”
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Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound by Pittman, Katarina M, McAlexander, Harley R, Tschumper, Gregory S, Shukla, Manoj K

“…In order to minimize unintentional detonation, munitions researchers have focused on the development of chemical compounds that are insensitive to external…”
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An integrated quantum chemical and experimental approach for exploring the structures and properties of insensitive munitions interacting with ions in bulk water by McAlexander, Harley R., Giles, Stephen A., Crouch, Rebecca A., Peel, Hannah R., Jones, Stacy, Bednar, Anthony J., Shukla, Manoj K.

“…Alternatives to legacy munitions and explosives, materials that feature increased stability against external stimuli without compromising their energetic…”
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PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability by Parrish, Robert M., Burns, Lori A., Smith, Daniel G. A., Simmonett, Andrew C., DePrince, A. Eugene, Hohenstein, Edward G., Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M., Gonthier, Jérôme F., James, Andrew M., McAlexander, Harley R., Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P., Verma, Prakash, Schaefer, Henry F., Patkowski, Konrad, King, Rollin A., Valeev, Edward F., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David

“…Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and…”
Get full text