The Projector-Augmented Plane Wave Method Applied to Molecular Bonding von Valiev, M, Weare, J. H

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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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Instability of the B12 icosahedral cluster : rearrangement to a lower energy structure von KAWAI, R, WEARE, J. H

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Quantum mechanical calculations related to ionization and charge transfer in DNA von Cauet, E, Valiev, M, Weare, J H, Lievin, J

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Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method von Valiev, M., Bylaska, E. J., Weare, J. H.

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Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters von Lubin, M.I., Bylaska, E.J., Weare, J.H.

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Prediction of boiling, scaling and formation conditions in geothermal reservoirs using computer programs tequil and geofluids von Duan, Zhenhao, Møller, Nancy, DeRocher, Ted, Weare, John H.

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The prediction of borate mineral equilibria in natural waters: Application to Searles Lake, California von Felmy, Andrew R., Weare, John H.

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The Role of the Putative Catalytic Base in the Phosphoryl Transfer Reaction in a Protein Kinase:  First-Principles Calculations von Valiev, Marat, Kawai, R, Adams, Joseph A, Weare, John H

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From van der Waals to metallic bonding: The growth of Be clusters von Kawai, R, Weare, JH

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Molecular dynamics simulation of water properties using RWK2 potential: From clusters to bulk water von Duan, Zhenhao, Møller, Nancy, Wears, John H.

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A general equation of state for supercritical fluid mixtures and molecular dynamics simulation of mixture PVTX properties von Duan, Zhenhao, Møller, Nancy, Weare, John H.

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Equation of state for the NaCl-H2O-CO2 system: prediction of phase equilibria and volumetric properties von Duan, Zhenhao, Møller, Nancy, Weare, John H.

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Structural and dynamical properties of van der Waals clusters with impurities von Garzón, I.L., Long, X.P., Kawai, R., Weare, J.H.

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Equation of state for the NH3-H2O system von DUAN, Z, MØLLER, N, WEARE, J. H

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Gibbs Ensemble Simulations of Vapor/Liquid Equilibrium Using the Flexible RWK2 Water Potential von Duan, Zhenhao, Mφller, Nancy, Weare, John H

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Evaporation of Seawater: Calculated Mineral Sequences von Harvie, Charles E., Weare, John H., Hardie, Lawrence A., Eugster, Hans P.

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Hydrogen atom scattering from physisorbed overlayers: I. Diffraction von Ellis, T.H, Scoles, G, Valbusa, U, Jónsson, H, Weare, J.H

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Many-body corrections to the intermolecular interaction probed with atom-surface scattering von JONSSON, H, WEARE, J. H

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He atom scattering from the graphite (0001) surface: diffraction peaks, resonance splittings, and isolated resonances von JONSSON, H, WEARE, J. H

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