6-31G basis set for atoms K through Zn von Rassolov, Vitaly A., Pople, John A., Ratner, Mark A., Windus, Theresa L.

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High performance computational chemistry: An overview of NWChem a distributed parallel application von Kendall, Ricky A., Aprà, Edoardo, Bernholdt, David E., Bylaska, Eric J., Dupuis, Michel, Fann, George I., Harrison, Robert J., Ju, Jialin, Nichols, Jeffrey A., Nieplocha, Jarek, Straatsma, T.P., Windus, Theresa L., Wong, Adrian T.

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Thermodynamic Properties of the C 5 , C 6 , and C 8 n -Alkanes from ab Initio Electronic Structure Theory von Pollack, Lisa, Windus, Theresa L., de Jong, Wibe A., Dixon, David A.

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A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory von Hirata, So, Zhan, Chang-Guo, Aprà, Edoardo, Windus, Theresa L, Dixon, David A

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Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication:  Density Functional Studies with Relativistic Effective Core Potentials von de Jong, Wibe A, Aprà, Edoardo, Windus, Theresa L, Nichols, Jeffrey A, Harrison, Robert J, Gutowski, Keith E, Dixon, David A

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Active-space coupled-cluster study of electronic states of Be 3 von Kowalski, Karol, Hirata, So, Włoch, Marta, Piecuch, Piotr, Windus, Theresa L.

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General atomic and molecular electronic structure system von Schmidt, Michael W., Baldridge, Kim K., Boatz, Jerry A., Elbert, Steven T., Gordon, Mark S., Jensen, Jan H., Koseki, Shiro, Matsunaga, Nikita, Nguyen, Kiet A., Su, Shujun, Windus, Theresa L., Dupuis, Michel, Montgomery Jr, John A.

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Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods von Piecuch, Piotr, Hirata, So, Kowalski, Karol, Fan, Peng-Dong, Windus, Theresa L.

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Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations von Alexeev, Yuri, Windus, Theresa L., Zhan, Chang-Guo, Dixon, David A.

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Ab Initio and Analytic Intermolecular Potentials for Ar−CF4 von Vayner, Grigoriy, Alexeev, Yuri, Wang, Jiangping, Windus, Theresa L, Hase, William L

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Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase von Gdanitz, Robert J, Cardoen, Wim, Windus, Theresa L, Simons, Jack

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Component-based integration of chemistry and optimization software von Kenny, Joseph P., Benson, Steven J., Alexeev, Yuri, Sarich, Jason, Janssen, Curtis L., Mcinnes, Lois Curfman, Krishnan, Manojkumar, Nieplocha, Jarek, Jurrus, Elizabeth, Fahlstrom, Carl, Windus, Theresa L.

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Structural Trends in Silicon Atranes von Schmidt, Michael W, Windus, Theresa L, Gordon, Mark S

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pi.-Bond strengths of H2X:YH2: X = Ge, Sn; Y = C, Si, Ge, Sn von Windus, Theresa L, Gordon, Mark S

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NWChem for materials science von Aprà, Edoardo, Bylaska, Eric J, Dean, David J, Fortunelli, Alessandro, Gao, Fei, Krstić, Predrag S, Wells, Jack C, Windus, Theresa L

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Roadmap on electronic structure codes in the exascale era von Gavini, V, Baroni, S, Blum, V, Bowler, DR, Buccheri, A, Chelikowsky, JR, Das, S, Dawson, W, Delugas, P, Dogan, M, Draxl, C, Galli, G, Genovese, L, Giannozzi, P, Giantomassi, M, Gonze, X, Govoni, M, Gygi, F, Gulans, A, Herbert, JM, Kokott, S, Kühne, TD, Liou, KH, Miyazaki, T, Motamarri, P, Nakata, A, Pask, JE, Plessl, C, Ratcliff, LE, Richard, RM, Rossi, M, Schade, R, Scheffler, M, Schütt, O, Suryanarayana, P, Torrent, M, Truflandier, L, Windus, TL, Xu, Q, Yu, VWZ, Perez, D

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Component-based software for high-performance scientific computing von Alexeev, Yuri, Allan, Benjamin A, Armstrong, Robert C, Bernholdt, David E, Dahlgren, Tamara L, Gannon, Dennis, Janssen, Curtis L, Kenny, Joseph P, Krishnan, Manojkumar, Kohl, James A, Kumfert, Gary, McInnes, Lois Curfman, Nieplocha, Jarek, Parker, Steven G, Rasmussen, Craig, Windus, Theresa L

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Theoretical Investigation of Azaphosphatrane Bases von Windus, Theresa L, Schmidt, Michael W, Gordon, Mark S

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NWChem: New Functionality von Windus, Theresa L., Bylaska, Eric J., Dupuis, Michel, Hirata, So, Pollack, Lisa, Smith, Dayle M., Straatsma, T. P., Aprà, Edoardo

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A new twist on pseudorotation von Windus, Theresa L, Gordon, Mark S, Burggraf, Larry W, Davis, Larry P

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