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Publisher: Elsevier

Volume 128, Number 1, 2000

New algebraic formulation of density functional calculation
pp. 1-45(45)
Authors: Ismail-Beigi, S.; Arias, T. A.

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Linear-scaling parallel algorithms for the first principles treatment of metals
pp. 67-92(26)
Authors: Watson, S. C.; Carter, E. A.

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Parallel spin-orbit coupled configuration interaction
pp. 128-138(11)
Authors: Tilson, J. L.; Ermler, W. C.; Pitzer, R. M.

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Parallelization of SCF calculations within Q-Chem
pp. 170-177(8)
Authors: Furlani, T. R.; Kong, J.; Gill, P. M.

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Parallel strategies for four-atom quantum dynamics calculations
pp. 178-189(12)
Author: Goldfield, E. M.

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The Distributed Data Interface in GAMESS
pp. 190-200(11)
Authors: Fletcher, G. D.; Schmidt, M. W.; Bode, B. M.; Gordon, M. S.

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Random walk beyond Hartree-Fock
pp. 201-209(9)
Authors: Gubernatis, J. E.; Guerrero, M.

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Parallel molecular dynamics simulations of alkane/hydroxylated a -aluminum oxide interfaces
pp. 210-218(9)
Authors: Roy, S.; Jin, R. Y.; Chaudhary, V.; Hase, W. L.

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Parallel atomistic simulations
pp. 219-237(19)
Author: Heffelfinger, G. S.

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Multi-threading: A new dimension to massively parallel scientific computation
pp. 238-244(7)
Authors: Nielsen, I. M.; Janssen, C. L.

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Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials
pp. 245-259(15)
Authors: Kalia, R. K.; Campbell, T. J.; Chatterjee, A.; Nakano, A.; Vashishta, P.; Ogata, S.

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High performance computational chemistry: An overview of NWChem a distributed parallel application
pp. 260-283(24)
Authors: Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.

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Parallel aspects of quantum molecular dynamics simulations of liquids
pp. 284-294(11)
Authors: Hedman, F.; Laaksonen, A.

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Computational granularity and parallel models to scale up reactive scattering calculations
pp. 295-314(20)
Authors: Lagana, A.; Crocchianti, S.; Bolloni, A.; Piermarini, V.; Baraglia, R.; Ferrini, R.; Laforenza, D.

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Metacomputing, an emerging technology?
pp. 326-332(7)
Author: Luthi, H. P.

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Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memory computers
pp. 333-376(44)
Authors: Tuckerman, M. E.; Yarne, D. A.; Samuelson, S. O.; Hughes, A. L.; Martyna, G. J.

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NWChem: Exploiting parallelism in molecular simulations
pp. 377-385(9)
Authors: Straatsma, T. P.; Philippopoulos, M.; McCammon, J. A.

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Parallel computational studies of electron-molecule collisions
pp. 386-398(13)
Authors: Winstead, C.; McKoy, V.

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Efficient parallel algorithms in global optimization of potential energy functions for peptides, proteins, and crystals
pp. 399-411(13)
Authors: Lee, J.; Pillardy, J. l.; Czaplewski, C.; Arnautova, Y.; Ripoll, D. R.; Liwo, A.; Gibson, K. D.; Wawak, R. J.; Scheraga, H. A.

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Parallel calculations of molecular properties
pp. 412-433(22)
Authors: Jonsson, D.; Ruud, K.; Taylor, P. R.

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Parallel Fourier Path-Integral Monte Carlo calculations of absolute free energies and chemical equilibria
pp. 446-464(19)
Authors: Srinivasan, J.; Volobuev, Y. L.; Mielke, S. L.; Truhlar, D. G.

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An MIMD strategy for quantum mechanical reactive scattering calculations
pp. 465-476(12)
Authors: Volobuev, Y. L.; Truhlar, D. G.

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Parallel molecular dynamics simulations for short-ranged many-body potentials
pp. 477-491(15)
Authors: Cornwell, C. F.; Wille, L. T.

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Dynasol: A visual quantum dynamics package
pp. 492-495(4)
Authors: Peng, T.; Zhang, D. H.; Wang, D. Y.; Li, Y. M.; Zhang, J. Z.

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A parallel Full-CI algorithm
pp. 496-515(20)
Authors: Ansaloni, R.; Bendazzoli, G. L.; Evangelisti, S.; Rossi, E.

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Stabilization methods for quantum mechanical resonance states of four-body systems
pp. 516-526(11)
Authors: Volobuev, Y. L.; Truhlar, D. G.

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