NWChem

Autor: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J.J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., 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., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., Martin Del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Panyala, A., 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, Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, Dunyou, Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Zhiyong, Zhao, Yan, Harrison, R. J.

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______661::7fc313527f8047e40c50975776ce5722
https://aaltodoc.aalto.fi/handle/123456789/107419

The electronic structure of pyrazine. Configuration interaction calculations using an extended basis.

Autor: Wadt, W. R., Goddard III, W. A., Dunning, T. H.

Publikováno v: Journal of Chemical Physics; Jul1976, Vol. 65 Issue 1, p438-445, 8p

Theoretical Studies of Molecular Electronic Transition Lasers.

Autor: Hay, P J, Wadt, W R, Dunning, T H

Publikováno v: Annual Review of Physical Chemistry; Oct1979, Vol. 30 Issue 1, p311-346, 36p

A Systematic Study of the Reactions of OH^- with Chlorinated Methanes. 1. Benchmark Studies of the Gas-Phase Reactions

Autor: Borisov, Y. A., Arcia, E. E., Mielke, S. L., Garrett, B. C., Dunning, T. H., Jr.

Publikováno v: The Journal of Physical Chemistry - Part A; August 2001, Vol. 105 Issue: 32 p7724-7736, 13p

Ab Initio Characterization of the HCO^x (x = −1, 0, +1) Species:  Structures, Vibrational Frequencies, CH Bond Dissociation Energies, and HCO Ionization Potential and Electron Affinity

Autor: Mourik, T. van, Dunning, T. H., Jr., Peterson, K. A.

Publikováno v: The Journal of Physical Chemistry - Part A; March 2000, Vol. 104 Issue: 11 p2287-2293, 7p