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DFTb-MD simulations on water - related studies Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals Jeff R Hammond, Niranjan Govind, Karol Kowalski, Jochen, Sotiris S Xantheas Journal of Chemical Physics 131, 214103 (2009) Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water H J Bakker and J L Skinner Chemical Review 110 1498-1517 (2010) Liquid water and ices: understanding the structure and physical properties George Malenkov Journal of Physics: Condensed Matter 21, 283101 (2009) Vibrational Spectral Diffusion in Supercritical D2O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial Rotation BS Mallik and A Chandra Journal of Physical Chemistry A 112, 13518-13527 (2008) A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl- ions BS Mallik, A Semparithi and A Chandra Journal of Chemical Physics 129, 194512 (2008) Density functional theory and molecular clusters P. Hobza and J. Šponer Journal of Computational Chemistry 16, 1315 (1995) Towards extending the applicability of density functional theory to weakly bound systems X. Wu, M. C. Vargas, S. Nayak, V. Lotrich and G. Scoles Journal of Chemical Physics 115, 8748 (2001) Performance of optimised atom-centered potentials for weakly bonded systems using density functional theory O. A. von Lilienfeld, I. Tavernelli, U. Röthlisberger and D. Sebastiani Physical Review B 71, 195119 (2005) Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory O. A. von Lilienfeld, I. Tavernelli, U. Röthlisberger and D. Sebastiani Physical Review Letters 93, 153004 (2004) Variational optimization of effective atom centered potentials for molecular properties O. A. von Lilienfeld, I. Tavernelli, U. Röthlisberger and D. Sebastiani Journal of Chemical Physics 122, 014113 (2005) The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties X. Xu and W. A. Goddard III Proc. Natl Acad. Sci. USA 101, 2673 (2004) Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions Y. Zhao and D. G. Truhlar Journal of Physical Chemistry A 108, 6908 (2004) Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions Y. Zhao and D. G. Truhlar Journal of Physical Chemistry A 109, 5656 (2005) Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models C. Adamo and V. Barone Journal of Chemical Physics 108, 664 (1998) Tractable nonlocal correlation density functionals for flat surfaces and slabs H. Rydberg and B. I. Lundqvist Physical Review B 62, 6997 (2000) van der Waals Density Functional for Layered Structures H. Rydberg, M. Dion, E. Shröder, P. Hyldgaard, S. I. Simak, D. C. Langreth and B. I. Lundqvist Physical Review Letters 91, 126402 (2003) Van der Waals Density Functional for General Geometries M. Dion, H. Rydberg, E. Shröder, D. C. Langreth and B. I. Lundqvist Physical Review Letters 92, 246401 (2004) Dispersion Energy from Density-Functional Theory Description of Monomers A. J. Misquitta, B. Jeziorski and K. Szalewicz Physical Review Letters 91, 033201 (2003) van der Waals Interactions in Density-Functional Theory Y. Andersson, D. C. Langreth and B. I. Lundqvist Physical Review Letters 76, 102 (1996) van der Waals density functional theory with applications D. C. Langreth, M. Dion, H. Rydberg, E. Schroder, P. Hyldgaard and B. I. Lundqvist Int. J. Quantum Chem. 101, 599 (2005) Accurate description of van der Waals complexes by density functional theory including empirical corrections S. Grimme Journal of Computational Chemistry 25, 1463 (2004) Coarse-grained interaction potentials for polyaromatic hydrocarbons O. A. von Lilienfeld and Denis Andrienko Journal of Chemical Physics 124, 054307 (2006) Atoms, molecules, solids, and surfaces: Applications of the generalised gradient approximation for exchange and correlation J. P. Perdrew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais Physical Review B 46, 6671 (1992) A density-functional model of the dispersion interaction A. D. Becke and E. R. Johnson Journal of Chemical Physics 123, 154101 (2005) A post-Hartree-Fock model of intermolecular interactions E. R. Johnson and A. D. Becke Journal of Chemical Physics 123, 024101 (2005) Density Functional Theory of Electronic Structure W. Kohn, A. D. Becke and R. G. Parr Journal of Physical Chemistry 100, {12974} ({1996}) Maximally localised generalised Wannier functions for composite energy bands N. Marzari and D. Vanderbilt Physical Review B 56, 12847 (1997) General and efficient algorithms for obtaining maximally localised Wannier functions G. Berghold, C. J. Mundy, A. H. Romero, J. Hutter and M. Parrinello Physical Review B 61, 10040 (2000) van der Waals Energies in Density Functional Theory Walter Kohn, Yigal Meir and Dmitrii E. Makarov Physical Review Letters 80, 4153 (1998) Fluctuations and relaxation dynamics of liquid water revealed by linear and nonlinear spectroscopy Takuma Yagasaki and Shinji Saito Annual Review of Physical Chemistry 64, 55-75 (2013) Water interfaces, solvation and spectroscopy Phillip L Geissler Annual Review of Physical Chemistry 64, 317-337 (2013) Structure and dynamics of interfacial water studied by heterodyne-detected vibrational sum-frequency generation Satoshi Nihonyanagi, Jahur A Mondal, Shoichi Yamaguchi and Thaei Tahara Annual Review of Physical Chemistry 64, 579-603 (2013) , () , () , ()