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Electronic structure
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Molecular dynamics
Solvents
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Density functional theory
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Dielectric medium
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Dynamics
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Acid-base equilibria
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Ammonia
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Atomic coordinate
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Car-Parrinello molecular dynamics simulations
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Car-Parrinello simulation
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Computational costs
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Continuum solvents
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Dielectric functions
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Electronic density
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Electronic structure calculations
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Experimental research
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First-principles
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Free energy
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Interfacial region
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Ion pairs
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Ions
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Kohn-Sham potential
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Liquids
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Molecular dynamics simulations
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1Publicado 2002Materias: “...Electronic structure...”
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10por Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E.K., Ekström, U., Enevoldsen, T., Eriksen, J.J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K., Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A.C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I.-M., Iozzi, M.F., Jansík, B., Jensen, H.J.A., Jonsson, D., Jørgensen, P., Kauczor, J., Kirpekar, S., Kjærgaard, T., Klopper, W., Knecht, S., Kobayashi, R., Koch, H., Kongsted, J., Krapp, A., Kristensen, K., Ligabue, A., Lutnæs, O.B., Melo, J.I., Mikkelsen, K.V., Myhre, R.H., Neiss, C., Nielsen, C.B., Norman, P., Olsen, J., Olsen, J.M.H., Osted, A., Packer, M.J., Pawlowski, F., Pedersen, T.B., Provasi, P.F., Reine, S., Rinkevicius, Z., Ruden, T.A., Ruud, K., Rybkin, V.V., Sałek, P., Samson, C.C.M., de Merás, A.S., Saue, T., Sauer, S.P.A., Schimmelpfennig, B., Sneskov, K., Steindal, A.H., Sylvester-Hvid, K.O., Taylor, P.R., Teale, A.M., Tellgren, E.I., Tew, D.P., Thorvaldsen, A.J., Thøgersen, L., Vahtras, O., Watson, M.A., Wilson, D.J.D., Ziolkowski, M., Ågren, H.Materias: “...Electronic structure...”
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