Blind test of density-functional-based methods on intermolecular interaction energies von Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G., Szalewicz, Krzysztof

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Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory von Taylor, DeCarlos E

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Structural and electrical analysis of epitaxial 2D/3D vertical heterojunctions of monolayer MoS2 on GaN von O'Regan, Terrance P., Ruzmetov, Dmitry, Neupane, Mahesh R., Burke, Robert A., Herzing, Andrew A., Zhang, Kehao, Birdwell, A. Glen, Taylor, DeCarlos E., Byrd, Edward F. C., Walck, Scott D., Davydov, Albert V., Robinson, Joshua A., Ivanov, Tony G.

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Pressure dependent elastic constants of alpha and gamma cyclotrimethylene trinitramine: A quantum mechanical study von Taylor, DeCarlos E.

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Shock Compression of Boron Carbide: A Quantum Mechanical Analysis von Taylor, DeCarlos E.

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A coarse-grain force field for RDX: Density dependent and energy conserving von Moore, Joshua D., Barnes, Brian C., Izvekov, Sergei, Lísal, Martin, Sellers, Michael S., Taylor, DeCarlos E., Brennan, John K.

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Molecular dynamics simulation of the Hugoniot states of boron suboxide von Taylor, DeCarlos E.

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The effects of stoichiometry on the mechanical properties of icosahedral boron carbide under loading von Taylor, DeCarlos E, McCauley, James W, Wright, T W

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A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field von TAYLOR, Decarlos E, ROB, Fazle, RICE, Betsy M, PODESZWA, Rafal, SZALEWICZ, Krzysztof

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Mechanisms of acetylcholinesterase protection against sarin and soman by adenosine A1 receptor agonist N6-cyclopentyladenosine von Beste, Ariana, Taylor, DeCarlos E., Shih, Tsung-Ming, Thomas, Thaddeus P.

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Charge state switching of the divacancy defect in 4H-SiC von Beste, Ariana, Taylor, DeCarlos E, Golter, D Andrew, Lai, Chih W

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Surface Binding of Organophosphates on Silica: Comparing Experiment and Theory von Taylor, DeCarlos E, Runge, Keith, Cory, Marshall G, Burns, Douglas S, Vasey, Joseph L, Hearn, John D, Griffith, Kara, Henley, Michael V

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Van der Waals interfaces in epitaxial vertical metal/2D/3D semiconductor heterojunctions of monolayer MoS2 and GaN von Ruzmetov, Dmitry, Neupane, Mahesh R, Herzing, Andrew, O'Regan, Terrance P, Mazzoni, Alex, Chin, Matthew L, Burke, Robert A, Crowne, Frank J, Glen Birdwell, A, Taylor, DeCarlos E, Kolmakov, Andrei, Zhang, Kehao, Robinson, Joshua A, Davydov, Albert V, Ivanov, Tony G

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Binding of Small Molecules to a Silica Surface: Comparing Experimental and Theoretical Results von Taylor, DeCarlos E, Runge, Keith, Cory, Marshall G, Burns, Douglas S, Vasey, Joseph L, Hearn, John D, Henley, Michael V

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A Comparison of Primary and Secondary Hydrogen Abstraction from Organophosphates by Hydroxyl Radical von Burns, Douglas S., Cory, Marshall G., Taylor, Decarlos E., Bunte, Steven W., Runge, Keith, Vasey, Joseph L.

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Theoretical Methodology for Prediction of Tropospheric Oxidation of Dimethyl Phosphonate and Dimethyl Methylphosphonate von Cory, Marshall G, Taylor, DeCarlos E, Bunte, Steven W, Runge, Keith, Vasey, Joseph L, Burns, Douglas S

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Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystal... von Taylor, Decarlos E., Sausa, Rosario C.

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A Pseudoatom Approach to Molecular Truncation:  Application in ab Initio MBPT Methods von Taylor, DeCarlos E, Bunte, Steven W, Runge, Keith

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Graded methods for rapid generation of quantum mechanical forces in molecular dynamics simulations von Taylor, DeCarlos E., Karasiev, V.V., Runge, Keith, Trickey, S.B., Harris, Frank E.

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Blind test of density-functional-based methods on intermolecularinteraction energies von Taylor, DeCarlos E, Ángyán, János G, Galli Giulia, Zhang, Cui, Gygi Francois, Hirao Kimihiko, Song, Jong Won, Kar, Rahul, Anatole von Lilienfeld O, Podeszwa Rafał, Bulik, Ireneusz W, Henderson, Thomas M, Scuseria, Gustavo E, Toulouse Julien, Truhlar, Donald G, Szalewicz Krzysztof

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