NWChem: Past, Present, and Future

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 Jr., T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früuchtl, 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., del Campo, J. Martin, Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., de la Roza, A. Otero, Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., 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., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.

Publikováno v: J. Chem. Phys., 152, 184102 (2020)

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: http://arxiv.org/abs/2004.12023

Resistência a Corrosão dos Aços Inoxidáveis em Soluções Contendo Íons Cloreto e Piridina Ou Benzimidazol Como Inibidores de Corrosão

Autor: SOARES, T. F.

Publikováno v: Repositório Institucional da UFESUniversidade Federal do Espírito SantoUFES.

Made available in DSpace on 2016-08-29T15:35:34Z (GMT). No. of bitstreams: 1 tese_7495_Thiago Freitas Soares.pdf: 6737866 bytes, checksum: fd5f9bd241f2dbd6dc0aa4031c94b47a (MD5) Previous issue date: 2014-03-13
A corrosão dos aços inoxidáveis

Externí odkaz: http://repositorio.ufes.br/handle/10/4702

Decarbonization potential of integrating industrial excess heat in a district heating network: The Portuguese case

Autor: Cunha, José M., Faria, António S., Soares, T., Mourão, Z., Nereu, João

Publikováno v: In Cleaner Energy Systems March 2022 1

Industry innovation spending and openness to collaboration as levers for firm performance

Autor: Caldas, Luiz Fernando de Paris, Paula, Fabio de Oliveira, Macedo-Soares, T. Diana L. van Aduard de

Publikováno v: European Journal of Innovation Management, 2019, Vol. 22, Issue 4, pp. 617-638.

Externí odkaz: http://www.emeraldinsight.com/doi/10.1108/EJIM-04-2018-0075

Pressure effect on high-$T_{c}$ superconductors and Casimir Effect in nanometer scale

Autor: Belich, H., Orlando, M. T. D., Costa-Soares, T., Santos, E. M., Alves, L. J., Pires, J. M.

Considering $CuO_{2}$ conducting layers present in high Tc superconductors as plasma sheets, we proposed a prescription for the $T_{c}$ pressure behavior taken into account the Casimir effect. The Casimir energy arises from these parallel plasma shee

Externí odkaz: http://arxiv.org/abs/0807.0865