Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture von Aprà, E, Kowalski, K

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Amorphization mechanism of icosahedral metal nanoclusters von APRA, E, BALETTO, F, FERRANDO, R, FORTUNELLI, A

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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.

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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.

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Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems von Kowalski, K, Olson, R. M, Krishnamoorthy, S, Tipparaju, V, Aprà, E

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A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5 von Holland, D M P, Shaw, D A, Walker, I C, McEwen, I J, Aprà, E, Guest, M F

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Cluster and periodic ab-initio calculations on K/TiO2(110) von BREDOW, T, APRA, E, CATTI, M, PACCHIONI, G

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Computational chemistry at the petascale: Are we there yet? von Aprá, E, Harrison, R J, Shelton, W A, Tipparaju, V, Vázquez-Mayagoitia, A

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Comparison of the Becke−Lee−Yang−Parr and Becke−Perdew−Wang Exchange-Correlation Functionals for Geometries of Cyclopentadienyl−Transition Metal Complexes von McCullough, E. A, Aprà, E, Nichols, J

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Density-Functional Calculations on Platinum Nanoclusters:  Pt 13 , Pt 38 , and Pt 55 von Aprà, Edoardo, Fortunelli, Alessandro

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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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High-level ab initio calculations on the NiO2 system von Song, J., Aprá, E., Khait, Y.G., Hoffmann, M.R., Kowalski, K.

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Quantum-mechanical Hartree-Fock study of calcite (CaCO3) at variable pressure, and comparison with magnesite (MgCO3) von CATTI, M, PAVESE, A, APRÀ, E, ROETTI, C

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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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The structure and binding energy of K+–ether complexes: A comparison of MP2, RI-MP2, and density functional methods von Feller, David, Aprà, Edoardo, Nichols, Jeff A., Bernholdt, David E.

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Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO von Mackrodt, W. C., Harrison, N. M., Saunders, V. R., Allan, N. L., Towler, M. D., Aprà, E., Dovesi, R.

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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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Ab initio study of MnO and NiO von Towler, MD, Allan, NL, Harrison, NM, Saunders, VR, Mackrodt, WC, Apr, E

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The electronic structure of hematite {001} surfaces; applications to the interpretation of STM images and heterogeneous surface reactions von Becker, Udo, Hochella, Jr, Aprà, Edoardo

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A generalized fast multipole approach for Hartree—Fock and density functional computations von Kutteh, Ramzi, Aprà, E., Nichols, Jeff

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