Chemistry Reference
In-Depth Information
. 38.. Ludger,.W.;.Michele,.L.;.Francesco,.M.;.Angel,.R..
Phys. Rev. B
.2005,.
71
,.241402.
. 39.. Piana,. S.;. Sebastiani,. D.;. Carloni,. P.;. Parrinello,. M..
J. Am. Chem. Soc
.. 2001,.
123
,.
8730-8737.
. 40.. Simone.Raugei,.F..L..G..P..C..
Phys. Stat. Sol. (b)
.2006,.
243
,.2500-2515.
. 41.. Rodziewicz,.P.;.Melikova,.S..M.;.Rutkowski,.K..S.;.Buda,.F..
ChemPhysChem
.2005,.
6
,.
1719-1724.
. 42.. Hobza,.P.;.Sponer,.J..
Chem. Rev
..1999,.
99
,.3247-3276.
. 43.. Himo,.F.;.Siegbahn,.P..E..M..
Chem. Rev
..2003,.
103
,.2421-2456.
. 44.. Laio,. A.;. Gervasio,. F.. L.;. VandeVondele,. J.;. Sulpizi,. M.;. Rothlisberger,. U..
J. Phys.
Chem. B
.2004,.
108
,.7963-7968.
. 45.. Gervasio,.F..L.;.Laio,.A.;.Parrinello,.M.;.Boero,.M..
Phys. Rev. Lett
..2005,.
94
,.158103.
. 46.. Tomasi,.J.;.Mennucci,.B.;.Cammi,.R..
Chem. Rev
..2005,.
105
,.2999-3094.
. 47.. Cramer,.C..J.;.Truhlar,.D..G..
Chem. Rev
..1999,.
99
,.2161-2200.
. 48.. Rode,.B..M.;.Schwenk,.C..F.;.Hofer,.T..S.;.Randolf,.B..R..
Coord. Chem. Rev
..2005,.
249
,.
2993-3006.
. 49.. Friesner,.R..A.;.Guallar,.V..
Annu. Rev. Phys. Chem
..2005,.
56
,.389-427.
. 50.. Lin,.H.;.Truhlar,.D..
Theor. Chem. Acc
..2007,.
117
,.185-199.
. 51.. Dal.Peraro,.M.;.Spiegel,.K.;.Lamoureux,.G.;.De.Vivo,.M.;.DeGrado,.W..F.;.Klein,.M..L..
J. Struct. Biol
..2007,.
157
,.444.
. 52.. Cavalli,.A.;.Carloni,.P.;.Recanatini,.M..
Chem. Rev
..2006,.
106
,.3497-3519.
. 53.. Jensen,. F..
Introduction to Computational Chemistry
.. Wiley. &. Sons:. Chichester,.
1999.
. 54.. Leach,.A..R..
Molecular Modelling. Principles and Applications
..Prentice.Hall:.Harlow,.
2001.
. 55.. Svensson,.M.;.Humbel,.S.;.Froese,.R..D..J.;.Matsubara,.T.;.Sieber,.S.;.Morokuma,.K..
J. Phys. Chem. A
.1996,.
100
,.19357-19363.
. 56.. Maseras,.F.;.Morokuma,.K..
J. Comput. Chem
..1995,.
16
,.1170-1179.
. 57.. Matsubara,.T.;.Sieber,.S.;.Morokuma,.K..
Int. J. Quantum Chem
..1996,.
60
,.1101-1109.
. 58.. Svensson,.M.;.Humbel,.S.;.Morokuma,.K..
J. Chem. Phys
..1996,.
105
,.3654-3661.
. 59.. Komin,.S.;.Gossens,.C.;.Tavernelli,.I.;.Rothlisberger,.U.;.Sebastiani,.D..
J. Phys. Chem.
B
.2007,.
111
,.5225-5232.
. 60.. Sulpizi,. M.;. Laio,. A.;. VandeVondele,. J.;. Cattaneo,. A.;. Rothlisberger,. U.;. Carloni,. P..
Proteins
.2003,.
52
,.212-224.
. 61.. Biarnes,.X.;.Ardevol,.A.;.Planas,.A.;.Rovirat,.C.;.Laio,.A.;.Parrinello,.M..
J. Am. Chem.
Soc
..2007,.
129
,.10686-10693.
. 62.. Stirling,. A.;. Iannuzzi,. M.;. Parrinello,. M.;. Molnar,. F.;. Bernhart,. V.;. Luinstra,. G.. A..
Organometallics
.2005,.
24
,.2533-2537.
. 63.. Kastner,.J.;.Senn,.H..M.;.Thiel,.S.;.Otte,.N.;.Thiel,.W..
J. Chem. Theory Comput
..2006,.
2
,.452-461.
. 64.. Jensen,. V.. R.;. Koley,. D.;. Jagadeesh,. M.. N.;. Thiel,. W..
Macromolecules
. 2005,.
38
,.
10266-10278.
. 65.. Zhu,.X.;.Yethiraj,.A.;.Cui,.Q..
J. Chem. Theory Comput
..2007,.
3
,.1538-1549.
. 66.. Spiegel,.K.;.Magistrato,.A..
Org. Biomol. Chem
..2006,.
4
,.2507-2517.
. 67.. Spiegel,.K.;.Rothlisberger,.U.;.Carloni,.P..
J. Phys. Chem. B
.2004,.
108
,.2699-2707.
. 68.. Magistrato,.A.;. Ruggerone,. P.;. Spiegel,. K.;. Carloni,. P.;. Reedijk,. J..
J. Phys. Chem. B
.
2006,.
110
,.3604-3613.
. 69.. Atkins,.P..W.;.Friedman,.R..S..
Molecular Quantum Mechanics
..Oxford.University.Press:.
Oxford,.1997.
. 70.. Szabo,. A.;. Ostlund,. N.. S..
Modern Quantum Chemistry: Introduction to Advanced
Electronic Structure Theory
..Macmillan.Publishing.Co..Inc.:.New.York,.1982.
. 71.. Thomas.,.L..H..
Cambridge Phil. Soc
..1926,.
23
,.542.
. 72.. Fermi,.E..
Rend. Lincei 6
,.1927.
Search WWH ::
Custom Search