Structures of small water clusters using gradient-corrected density functional theory
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Kari Laasonen | Michele Parrinello | Roberto Car | David Vanderbilt | D. Vanderbilt | M. Parrinello | R. Car | K. Laasonen | Changyol Lee | Changyol Lee
[1] R. Saykally,et al. Measurement of quantum tunneling between chiral isomers of the cyclic water trimer. , 1992, Science.
[2] Lee,et al. Ab initio studies on high pressure phases of ice. , 1992, Physical review letters.
[3] M. Parrinello,et al. Water dimer properties in the gradient-corrected density functional theory , 1992 .
[4] R. Knochenmuss,et al. Structures and vibrational spectra of water clusters in the self-consistent-field approximation , 1992 .
[5] Axel D. Becke,et al. Density-functional thermochemistry. I. The effect of the exchange-only gradient correction , 1992 .
[6] P. Fowler,et al. Decorated fullerenes and model structures for water clusters , 1991 .
[7] Ballone,et al. Pseudopotentials for non-local-density functionals. , 1991, Physical review. B, Condensed matter.
[8] Lee,et al. Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics. , 1991, Physical review. B, Condensed matter.
[9] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[10] Z. Huang,et al. High‐resolution near‐infrared spectroscopy of water dimer , 1989 .
[11] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[12] S. Leutwyler,et al. Intramolecular vibrations of small water clusters , 1988 .
[13] Andreoni,et al. Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations. , 1988, Physical review letters.
[14] S. Leutwyler,et al. Supersonic jet CARS spectra of small water clusters , 1987 .
[15] E. Clementi,et al. Revisiting small clusters of water molecules , 1986 .
[16] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[17] H. Schaefer,et al. Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2 , 1986 .
[18] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[19] D. Coker,et al. The infrared predissociation spectra of water clusters , 1985 .
[20] H. Kwok,et al. Infrared Vibrational Predissociation Spectroscopy of Water Clusters by the Crossed Laser-molecular Beam Technique , 1982 .
[21] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[22] F. Stillinger,et al. Study of the water octamer using the polarization model of molecular interactions , 1980 .
[23] E. Clementi,et al. Nonadditivity of interaction in water trimers , 1980 .
[24] John S. Muenter,et al. THE STRUCTURE OF WATER DIMER FROM MOLECULAR BEAM ELECTRIC RESONANCE SPECTROSCOPY: PARTIALLY DEUTERATED DIMERS , 1977 .