ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries von Colby, Sean M, Thomas, Dennis G, Nuñez, Jamie R, Baxter, Douglas J, Glaesemann, Kurt R, Brown, Joseph M, Pirrung, Meg A, Govind, Niranjan, Teeguarden, Justin G, Metz, Thomas O, Renslow, Ryan S

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On the Ordering of Orbital Energies in High-Spin ROHF von Glaesemann, Kurt R, Schmidt, Michael W

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A transient semimetallic layer in detonating nitromethane von Reed, Evan J, Riad Manaa, M, Fried, Laurence E, Glaesemann, Kurt R, Joannopoulos, J. D

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Moleculo Long-Read Sequencing Facilitates Assembly and Genomic Binning from Complex Soil Metagenomes von White, 3rd, Richard Allen, Bottos, Eric M, Roy Chowdhury, Taniya, Zucker, Jeremy D, Brislawn, Colin J, Nicora, Carrie D, Fansler, Sarah J, Glaesemann, Kurt R, Glass, Kevin, Jansson, Janet K

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EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule von Glaesemann, Kurt R, Govind, Niranjan, Krishnamoorthy, Sriram, Kowalski, Karol

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Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory von Bylaska, Eric J., Glaesemann, Kurt R., Felmy, Andrew R., Vasiliu, Monica, Dixon, David A., Tratnyek, Paul G.

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Quantitative molecular thermochemistry based on path integrals von Glaesemann, Kurt R., Fried, Laurence E.

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Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX) von Lewis, James P, Glaesemann, Kurt R, VanOpdorp, Kirk, Voth, Gregory A

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Improved heat capacity estimator for path integral simulations von Glaesemann, Kurt R., Fried, Laurence E.

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An improved thermodynamic energy estimator for path integral simulations von Glaesemann, Kurt R., Fried, Laurence E.

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A path integral approach to molecular thermochemistry von Glaesemann, Kurt R., Fried, Laurence E.

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A study of FeCO+ with correlated wavefunctions von Glaesemann, Kurt R., Gordon, Mark S., Nakano, Haruyuki

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Integrated State Estimation and Contingency Analysis Software Implementation using High Performance Computing Techniques von Chen, Yousu, Glaesemann, Kurt, Rice, Mark, Huang, Zhenyu

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Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method von Shellman, Spencer D., Lewis, James P., Glaesemann, Kurt R., Sikorski, Krzysztof, Voth, Gregory A.

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Auxiliary basis sets for grid-free density functional theory von Glaesemann, Kurt R., Gordon, Mark S.

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Investigation of a grid-free density functional theory (DFT) approach von Glaesemann, Kurt R., Gordon, Mark S.

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Aiding Cascading Analysis Modelling with High-performance-computing Technology von Chen, Yousu, Glaesemann, Kurt

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Improved wood–kirkwood detonation chemical kinetics von Glaesemann, Kurt R., Fried, Laurence E.

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Evaluation of gradient corrections in grid-free density functional theory von Glaesemann, Kurt R., Gordon, Mark S.

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A natural orbital diagnostic for multiconfigurational character in correlated wave functions von Gordon, Mark S., Schmidt, Michael W., Chaban, Galina M., Glaesemann, Kurt R., Stevens, Walter J., Gonzalez, Carlos

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