NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations von Valiev, M., Bylaska, E.J., Govind, N., Kowalski, K., Straatsma, T.P., Van Dam, H.J.J., Wang, D., Nieplocha, J., Apra, E., Windus, T.L., de Jong, W.A.

Volltext

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.

Volltext

NWChem: Past, present, and future von Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Aquino, F. W., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Ghosh, S., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Klemm, M., Kobayashi, R., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y.

Volltext

Enabling new capabilities and insights from quantum chemistry by using component architectures von Janssen, C L, Kenny, J P, Nielsen, I M B, Krishnan, M, Gurumoorthi, V, Valeev, E F, Windus, T L

Volltext

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method von Fletcher, Graham D, Fedorov, Dmitri G, Pruitt, Spencer R, Windus, Theresa L, Gordon, Mark S

Volltext

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

Volltext

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

Volltext

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.

Volltext

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

Volltext

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.

Volltext

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

Volltext

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

Volltext

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

Volltext

High performance computations using dynamical nucleation theory von Windus, T L, Kathmann, S M, Crosby, L D

Volltext

Hypercoordination in Group IV MH5 and MH5- systems von Carroll, Marshall T, Gordon, Mark S, Windus, Theresa L

Volltext

Performance and implementation of distributed data CPHF and SCF algorithms von Alexeev, Y., Schmidt, M.W., Windus, T.L., Gordon, M.S., Kendall, R.A.

Volltext bestellen

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.

Volltext

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

Volltext

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.

Volltext

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

Volltext