References
- Metropolis , N , Rosenbluth , AW , Rosenbluth , MN , Teller , AH and Teller , E . 1953 . J. Chem. Phys. , 21 : 1087
- Alder , BJ and Wainwright , TE . 1959 . J. Chem. Phys. , 31 : 459
- Barker , JA and Watts , RO . 1969 . Chem. Phys. Lett. , 3 : 144
- Rahman , A and Stillinger , FH . 1971 . J. Chem. Phys. , 55 : 3336
- Stillinger , FH . 1980 . Science , 209 : 451
- Hansen , JP and McDonald , IR . 2006 . Theory of Simple Liquids, , 3rd , New York : Academic Press .
- Guillot , B . 2002 . J. Molec. Liq. , 101 : 219
- de Pablo , JJ , Prausnitz , JM , Strauch , HJ and Cummings , PT . 1990 . J. Chem. Phys. , 93 : 7355
- Sanz , E , Vega , C , Abascal , JLF and MacDowell , LG . 2004 . Phys. Rev. Lett. , 92 : 255701
- Car , R and Parrinello , M . 1985 . Phys. Rev. Lett. , 55 : 2471
- Laasonen , K , Sprik , M , Parrinello , M and Car , R . 1993 . J. chem. Phys. , 99 : 9080
- Silvestrelli , PL and Parrinello , M . 1999 . J. Chem. Phys. , 111 : 3572
- Hura , G , Russo , D , Glaeser , RM , Head-Gordon , T , Krack , M and Parrinello , M . 2003 . Phys. Chem. Chem. Phys. , 5 : 1981
- Grossman , JC , Schwegler , E , Draeger , EW , Gygi , F and Galli , G . 2004 . J. Chem. Phys. , 120 : 300
- Schwegler , E , Grossman , JC , Gygi , F and Galli , G . 2004 . J. Chem. Phys. , 121 : 5400
- Sit , PH-L and Marzari , N . 2005 . J. Chem. Phys. , 122 : 204510
- Fernández-Serra , MV and Artacho , E . 2004 . J. Chem. Phys. , 121 : 11136
- Kuo , I-FW , Mundy , CJ , McGrath , MJ , Siepmann , JI , VandeVondele , J , Sprik , M , Hutter , J , Chen , B , Klein , ML , Mohamed , F , Krack , M and Parrinello , M . 2004 . J. Phys. Chem. B , 108 : 12990
- McGrath , MJ , Siepmann , JI , Kuo , I-FW , Mundy , CJ , VandeVondele , J , Hutter , J , Mohamed , F and Krack , M . 2005 . ChemPhysChem , 6 : 1894
- Fois , ES , Sprik , M and Parrinello , M . 1994 . Chem. Phys. Lett. , 223 : 411
- 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
- Geissler , PL , Dellago , C , Chandler , D , Hutter , J and Parrinello , M . 2001 . Science , 291 : 2121
- Tuckerman , ME , Marx , D and Parrinello , M . 2002 . Nature , 417 : 925
- Kuo , I-FW and Mundy , CJ . 2004 . Science , 303 : 658
- Cavazzoni , C , Chiarotti , GL , Scandolo , S , Tosatti , E , Bernasconi , M and Parrinello , M . 1999 . Science , 283 : 44
- Goncharov , AF , Goldman , N , Fried , LE , Crowhurst , JC , Kuo , I-FW , Mundy , CJ and Zaug , JM . 2005 . Phys. Rev. Lett. , 94 : 125508
- Asthagiri , D , Pratt , LR and Kress , JD . 2003 . Phys. Rev. E , 68 : 041505
- McGrath , MJ , Siepmann , JI , Kuo , I-FW , 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 , Mundy , CJ , VandeVondele , J , Sprik , M , Hutter , J , Mohamed , F , Krack , M and Parrinello , M . 2005 . Comput. Phys. Commun. , 169 : 289
- 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. Commun. , 167 : 103
- Kohn , W and Sham , LJ . 1965 . Phys. Rev. , 140 : A1133
- Lippert , G , Hutter , J and Parrinello , M . 1997 . Molec. Phys. , 92 : 477
- Iftimie , R , Salahub , D , Wei , D and Schofield , J . 2000 . J. Chem. Phys. , 113 : 4852
- Gelb , LD . 2003 . J. chem. Phys. , 118 : 7747
- Siepmann , JI and Frenkel , D . 1992 . Molec. Phys. , 75 : 59
- Smit , B , Karaborni , S and Siepmann , JI . 1995 . J. Chem. Phys. , 102 : 2126
- Vlugt , TJH , Martin , MG , Smit , B , Siepmann , JI and Krishna , R . 1998 . Molec. Phys. , 94 : 727
- Izvekov , S , Parrinello , M , Burnham , CJ and Voth , GA . 2004 . J. Chem. Phys. , 120 : 10896
- 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
- Shinoda , W and Shiga , M . 2005 . Phys. Rev. E , 71 : 041204
- Mantz , YA , Chen , B and Martyna , GJ . 2005 . Chem. Phys. Lett. , 405 : 294
- NIST Chemistry Webbook http://webbook.nist.gov (http://webbook.nist.gov)
- Dahlke , EE and Truhlar , DG . 2005 . J. Phys. Chem. B , 109 : 15677
- Lynch , BJ , Zhao , Y and Truhlar , DG . 2003 . J. Phys. Chem. A , 107 : 1384
- Csonka , GI , Ruzsinszky , A and Perdew , JP . 2005 . J. Phys. Chem. B , 109 : 21471
- Dahlke , EE and Truhlar , DG . 2006 . J. Phys. Chem. B , 110 : 10595
- Mierzwicki , K and Latajka , Z . 2003 . Chem. Phys. Lett. , 380 : 654
- Malaspina , T , Coutinho , K and Canuto , S . 2002 . J. Chem. Phys. , 117 : 1692
- Boys , SF and Bernardi , F . 1970 . Molec. Phys. , 19 : 553
- VandeVondele , J , Mohamed , F , Krack , M , Hutter , J , Sprik , M and Parrinello , M . 2005 . J. Chem. Phys. , 122 : 014515
- Smit , B . 1992 . J. Chem. Phys. , 96 : 8639
- Siepmann , JI , Karaborni , S and Smit , B . 1993 . Nature , 365 : 330
- Siepmann , JI . 2001 . Forum 2000: Fluid Properties for New Technologies , Edited by: Rainwater , JC , Friend , DG , Hanley , HHJM , Harvey , AH , Holcomb , CD , Laesecke , A , Magee , J and Munzy , C . 110 Boulder : NIST . Connecting Virtual Design with Physical Reality, NIST Special Publication 975
- Soper , AK , Bruni , F and Ricci , MA . 1997 . J. Chem. Phys. , 106 : 247
- Soper , AK . 2000 . Chem. Phys. , 258 : 121
- Chen , B , Xing , J and Siepmann , JI . 2000 . J. Phys. Chem. B , 104 : 2391
- Chialvo , AA , Yezdimer , E , Driesner , T , Cummings , PT and Simonson , JM . 2000 . Chem. Phys. , 258 : 109
- 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
- Smith , JD , Cappa , CD , Wilson , KR , Messer , BM , Cohen , RC and Saykally , RJ . 2004 . Science , 306 : 851
- Errington , JR and Debenedetti , PG . 2001 . Nature , 409 : 318