References
- Stillinger , FH . 1980 . Science , 209 : 451
- Hansen , JP and McDonald , IR . 2006 . Theory of Simple Liquids , 3rd ed. , New York : Academic Press .
- Guillot , B . 2002 . J. Molec. Liq. , 101 : 219
- Clough , SA , Beers , Y , Klein , GP and Rothman , LS . 1973 . J. Chem. Phys. , 59 : 2254
- Gregory , JK , Clary , DC , Liu , K , Brown , MG and Saykally , RJ . 1997 . Science , 275 : 814
- Tu , Y and Laaksonen , A . 2000 . Chem. Phys. Lett. , 329 : 283
- Onsager , L . 1936 . J. Am. Chem. Soc. , 58 : 1486
- Kirkwood , JG . 1939 . J. Chem. Phys. , 7 : 911
- Coulson , CA and Eisenberg , D . 1966 . Proc. R. Soc. A , 291 : 445
- Minton , AP . 1970 . Chem. Phys. Lett. , 7 : 606
- Sprik , M . 1991 . J. Chem. Phys. , 95 : 6762
- Rick , SW , Stuart , SJ and Berne , BJ . 1994 . J. Chem. Phys. , 101 : 6141
- Dang , LX and Chang , T-M . 1997 . J. Chem. Phys. , 106 : 8149
- Chen , B , Xing , J and Siepmann , JI . 2000 . J. Phys. Chem. B , 104 : 2391
- Wu , Y and Yang , Z-Z . 2004 . J. Phys. Chem. A , 108 : 7563
- Paricaud , P , Předota , M , Chialvo , AA and Cummings , PT . 2005 . J. Chem. Phys. , 122 : 244511
- English , NJ . 2005 . Molec. Phys. , 103 : 1945
- Kuo , I-FW , Mundy , CJ , Eggimann , BL , McGrath , MJ , Siepmann , JI , Chen , B , Vieceli , J and Tobias , DJ . 2006 . J. Phys. Chem. B , 110 : 3738
- Monard , G , Bernal-Uruchurtu , MI , van der Vaart , A , Merz , KM Jr and Ruiz-López , MF . 2005 . J. Phys. Chem. A , 109 : 3425
- Bertran , J , Ruiz-López , MF , Rinaldi , D and Rivail , JL . 1992 . Theo. Chim. Acta , 84 : 181
- Gao , J , Luque , FJ and Orozco , M . 1993 . J. Chem. Phys. , 98 : 2975
- Chalmet , S and Ruiz-López , MF . 2001 . J. Chem. Phys. , 115 : 5220
- Kongsted , J , Osted , A , Mikkelsen , KV and Christiansen , O . 2002 . Chem. Phys. Lett. , 364 : 379
- Poulsen , TD , Ogilby , PR and Mikkelsen , KV . 2002 . J. Chem. Phys. , 116 : 3730
- Tu , Y and Laaksonen , A . 2005 . Int. J. Quantum Chem. , 102 : 888
- Osted , A , Kongsted , J , Mikkelsen , KV , Åstrand , P-O and Christiansen , O . 2006 . J. Chem. Phys. , 124 : 124503
- Gubskaya , AV and Kusalik , PG . 2001 . Molec. Phys. , 99 : 1107
- Gubskaya , AV and Kusalik , PG . 2002 . J. Chem. Phys. , 117 : 5290
- Coutinho , K , Guedes , RC , Costa Cabral , BJ and Canuto , S . 2003 . Chem. Phys. Lett. , 369 : 345
- Laasonen , K , Sprik , M , Parrinello , M and Car , R . 1993 . J. Chem. Phys. , 99 : 9080
- Silvestrelli , PL and Parrinello , M . 1999 . Phys. Rev. Lett. , 82 : 3308
- Silvestrelli , PL and Parrinello , M . 1999 . J. Chem. Phys. , 111 : 3572
- Delle Site , L , Alavi , A and Lynden-Bell , M . 1999 . Molec. Phys. , 96 : 1683
- Boero , M , Terakura , K , Ikeshoji , T , Liew , CC and Parrinello , M . 2000 . Phys. Rev. Lett. , 85 : 3245
- Boero , M , Terakura , K , Ikeshoji , T , Liew , CC and Parrinello , M . 2001 . J. Chem. Phys. , 115 : 2219
- Pasquarello , A and Resta , R . 2003 . Phys. Rev. B , 68 : 174302
- Kuo , I-FW and Mundy , CJ . 2004 . Science , 303 : 658
- McGrath , MJ , Siepmann , JI , Kuo , I-FW , Mundy , CJ , VandeVondele , J , Hutter , J , Mohamed , F and Krack , M . 2005 . Chem. Phys. Chem. , 6 : 1894
- Todorova , T , Seitsonen , AP , Hutter , J , Kuo , I-FW and Mundy , CJ . 2006 . J. Phys. Chem. B , 110 : 3685
- Dyer , PJ and Cummings , PT . 2006 . J. Chem. Phys. , 125 : 144519
- McGrath , MJ , Siepmann , JI , Kuo , IFW , Mundy , CJ , VandeVondele , J , Hutter , J , Mohamed , F and Krack , M . 2006 . J. Phys. Chem. A , 110 : 640
- McGrath , MJ , Siepmann , JI , Kuo , I-FW and Mundy , CJ . 2006 . Molec. Phys. , 104 : 3619
- Badyal , YS , Saboungi , M-L , Price , DL , Shastri , SD , Haeffner , DR and Soper , AK . 2000 . J. Chem. Phys. , 112 : 9206
- Berendsen , HJC , Grigera , JR and Straatsma , TP . 1987 . J. Phys. Chem. , 91 : 6269
- Jorgensen , WL , Chandrasekhar , J , Madura , JD , Impey , RW and Klein , L . 1983 . J. Chem. Phys. , 79 : 926
- Barker , JA and Watts , RO . 1969 . Chem. Phys. Lett , 3 : 144
- Rahman , A and Stillinger , FH . 1971 . J. Chem. Phys. , 55 : 3336
- Car , R and Parrinello , M . 1985 . Phys. Rev. Lett. , 55 : 2471
- Kohn , W and Sham , LJ . 1965 . Phys. Rev. , 140 : A1133
- Panagiotopoulos , AZ . 1987 . Molec. Phys. , 61 : 813
- Panagiotopoulos , AZ , Quirke , N , Stapleton , M and Tildesley , DJ . 1988 . Molec. Phys. , 63 : 527
- VandeVondele , J , Krack , M , Mohamed , F , Parrinello , M , Chassaing , T and Hutter , J . 2005 . Comput. Phys. Comm. , 167 : 103
- Lippert , G , Hutter , J and Parrinello , M . 1997 . Molec. Phys. , 92 : 477
- Becke , AD . 1988 . Phys. Rev. A , 38 : 3098
- Lee , C , Yang , W and Parr , RG . 1988 . Phys. Rev. B , 37 : 785
- Perdew , JP , Burke , K and Ernzerhof , M . 1996 . Phys. Rev. Lett. , 77 : 3865
- Boese , AD , Martin , JML and Handy , NC . 2003 . J. Chem. Phys. , 119 : 3005
- Goedecker , S , Teter , M and Hutter , J . 1996 . Phys. Rev. B , 54 : 1703
- Hartwigsen , C , Goedecker , S and Hutter , J . 1998 . Phys. Rev. B , 58 : 3641
- King-Smith , RD and Vanderbilt , D . 1993 . Phys. Rev. B , 47 : 1651
- Marzari , N and Vanderbilt , D . 1997 . Phys. Rev. B , 56 : 12847
- Errington , JR and Debenedetti , PG . 2001 . Nature , 409 : 318
- Wernet , Ph. , Nordlund , D , Bergmann , U , Cavalleri , M , Odelius , M , Ogasawara , H , Näslund , LÅ , Hirsch , TK , Ojamäe , L , Glatzel , P , Pettersson , LGM and Nilsson , A . 2004 . Science , 304 : 995
- Bader , RFW . 1994 . Atoms in Molecules , New York : Oxford University Press .
- Cramer , CJ . 2002 . Essentials of Computational Chemistry , West Sussex : Wiley .