NWChem: Past, present, and future
Aprà, E, Bylaska, E J, de Jong, W A, Govind, N, Kowalski, K, Straatsma, T P, Valiev, M, 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, Deegan, M J O, Dunning, Jr, T H, Dupuis, M, Dyall, K G, Fann, G I, Fischer, S A, Fonari, A, Garza, J, Gawande, N, Ghosh, S, Glaesemann, K, Götz, A W, Hammond, J, Helms, V, Hirao, K, Hirata, S, Jensen, L, Jónsson, H, Kendall, R A, Klemm, M, Kobayashi, R, Konkov, V, Krishnamoorthy, S, 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, Nichols, J A, Nichols, P J, Nieplocha, J, Otero-de-la-Roza, A, 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, 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, Vogiatzis, K D, Wang, D, Williamson, M J, Windus, T L, Wong, A T, Wu, Q, Yang, C, Yu, Q, Zacharias, M, Zhang, Z, Zhao, Y, Harrison, R J
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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Journal Article
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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.
Published in Computer physics communications (01.09.2010)
Published in Computer physics communications (01.09.2010)
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Journal Article
A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5
Holland, D M P, Shaw, D A, Walker, I C, McEwen, I J, Aprà, E, Guest, M F
Published in Journal of physics. B, Atomic, molecular, and optical physics (28.06.2005)
Published in Journal of physics. B, Atomic, molecular, and optical physics (28.06.2005)
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Journal Article
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
Kowalski, K, Olson, R. M, Krishnamoorthy, S, Tipparaju, V, Aprà, E
Published in Journal of chemical theory and computation (12.07.2011)
Published in Journal of chemical theory and computation (12.07.2011)
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Journal Article
Comparison of the Becke−Lee−Yang−Parr and Becke−Perdew−Wang Exchange-Correlation Functionals for Geometries of Cyclopentadienyl−Transition Metal Complexes
McCullough, E. A, Aprà, E, Nichols, J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.03.1997)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.03.1997)
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Journal Article
Quantum-mechanical Hartree-Fock study of calcite (CaCO3) at variable pressure, and comparison with magnesite (MgCO3)
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Conference Proceeding
Journal Article
High-level ab initio calculations on the NiO2 system
Song, J., Aprá, E., Khait, Y.G., Hoffmann, M.R., Kowalski, K.
Published in Chemical physics letters (20.09.2006)
Published in Chemical physics letters (20.09.2006)
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Journal Article
Computational chemistry at the petascale: Are we there yet?
Aprá, E, Harrison, R J, Shelton, W A, Tipparaju, V, Vázquez-Mayagoitia, A
Published in Journal of physics. Conference series (01.07.2009)
Published in Journal of physics. Conference series (01.07.2009)
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Journal Article
Ab initio study of MnO and NiO
Towler, MD, Allan, NL, Harrison, NM, Saunders, VR, Mackrodt, WC, Apr, E
Published in Physical review. B, Condensed matter (15.08.1994)
Published in Physical review. B, Condensed matter (15.08.1994)
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Journal Article
On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition
Apra, E, Causa, M, Prencipe, M, Dovesi, R, Saunders, V R
Published in Journal of physics. Condensed matter (03.05.1993)
Published in Journal of physics. Condensed matter (03.05.1993)
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Journal Article
Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin-based systems
Kowalski, Karol, Krishnamoorthy, Sriram, Olson, Ryan M., Tipparaju, Vinod, Aprà, E.
Published in 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC) (12.11.2011)
Published in 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC) (12.11.2011)
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Conference Proceeding
An ab initio Hartree—Fock study of silver chloride
Aprà, E., Stefanovich, E., Dovesi, R., Roetti, C.
Published in Chemical physics letters (15.11.1991)
Published in Chemical physics letters (15.11.1991)
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Journal Article
Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl
Prencipe, M, Zupan, A, Dovesi, R, Apr, E, Saunders, VR
Published in Physical review. B, Condensed matter (01.02.1995)
Published in Physical review. B, Condensed matter (01.02.1995)
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