Chemistry Reference
In-Depth Information
38. Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K, Scheffler M (2009) Comput
Phys Commun 180:2175-2196
39. Gaigeot M-P, Vuilleumier R, Sprik M, Borgis D (2005) J Chem Theory Comput 1:772-789
40. Cohen AJ, Mori-S´nchez P, Yang W (2008) Science 321:792-794
41. Heyd J, Scuseria GE, Ernerhof M (2003) J Chem Phys 118:8207-8215
42. Zhao Y, Truhlar DG (2008) Acc Chem Res 41:157-167
43. Spencer J, Alavi A (2008) Phys Rev B 77:193110
44. Guidon M, Hutter J, VandeVondele J (2009) J Chem Theory Comput 5:3010-3021
45. Guidon M, Schiffmann F, Hutter J, VandeVondele J (2008) J Chem Phys 128:214104
46. Paier J, Janesko BG, Henderson TM, Scuseria GE, Gruneis A, Kresse G (2010) J Chem Phys
132:094103
47. Dion M, Rydberg H, Schroder E, Langreth DC, Lundqvist BI (2004) Phys Rev Lett
92:246401
48. Dion M, Rydberg H, Schroder E, Langreth DC, Lundqvist BI (2005) Phys Rev Lett
95:109902(E)
49. Langreth DC, Dion M, Rydberg H, Schroder E, Hyldgaard P, Lundqvist BI (2005) Int J
Quant Chem 101:599-610
50. Langreth DC et al (2009) J Phys Condens Matter 21:084203
51. Lee K, Murray ED, Kong L, Lundqvist BI, Langreth DC (2010) Phys Rev B 82:081101
52. von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D (2004) Phys Rev Lett
93:153004
53. Tapavicza E, Lin I-C, von Lilienfeld OA, Tavernelli I, Coutinho-Neto M, R
othlisberger U
(2007) J Chem Theory Comput 3:1673-1679
54. Grimme S (2004) J Comput Chem 25:1463-1473
55. Grimme S (2006) J Comput Chem 27:1787-1799
56. Grimme S, Antony J, Ehrlich S, Krieg H (2010) J Chem Phys 132:154104
57. Thar J, Kirchner B (2009) J Chem Phys 130:124103
58. K
uhne TD, Krack M, Mohamed FR, Parrinello M (2007) Phys Rev Lett 98:066401
59. Dai J, Yuan J (2009) Europhys Lett 88:20001
60. K
uhne TD, Krack M, Parrinello M (2009) J Chem Theory Comput 5:235-241
61. Klimeˇ J, Bowler DR, Michaelides A (2010) J Phys Condens Matter 22:074203
62. Maragliano L, Fischer A, Vanden-Eijnden E, Ciccotti G (2006) J Chem Phys 125:024106
63. Ren W, Vanden-Eijnden E (2002) Phys Rev B 66:52301
64. Mills G, J´nsson H, Schenter GK (1995) Surf Sci 324:305-337
65. Laio A, Parrinello M (2002) Proc Natl Acad Sci USA 99:12562-12566
66. Iannuzzi M, Laio A, Parrinello M (2003) Phys Rev Lett 90:238302
67. Marton ˇ´ k R, Laio A, Bernasconi M, Ceriani C, Raiteri P, Zipoli F, Parrinello M (2005) Z
Kristallogr 220:489-498
68. Ensing B, Laio A, Parrinello M, Klein MI (2005) J Phys Chem B 109:6676-6687
69. Laio A, Rodriguez-Fortea A, Gervasio FL, Ceccarelli M, Parrinello M (2005) J Phys Chem B
109:6714-6721
70. Ensing B, Vivo MD, Liu Z, Moore P, Klein ML (2006) Acc Chem Res 39:73-81
71. Cucinotta CS, Ruini A, Catellani A, Stirling A (2006) Chem Phys Chem 7:1229-1234
72. Iftimie R, Tuckerman ME (2005) J Chem Phys 122:214508
73. Kaupp M, Buhl M, Malkin VG (eds) (2004) Calculation of NMR and EPR parameters -
theory and application. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
74. Sebastiani D, Parrinello M (2001) J Phys Chem A 105:1951-1958
75. Ochsenfeld C, Kussmann J, Koziol F (2004) Angew Chem Int Ed 43:4485-4489
76. Weber V, Iannuzzi M, Giani S, Hutter J, Declerck R, Waroquier M (2009) J Chem Phys
131:014106
77. Cavalleri M, Odelius M, Nilsson A, Petterson LGM (2004) J Chem Phys 121:10065-10075
78. Cavalleri M, Odelius M, Nordlund D, Nilsson A, Petterson LGM (2005) Phys Chem Chem
Phys 7:2854-2858
Search WWH ::




Custom Search