-
2
-
-
56749159245
-
-
NMAACR 1476-1122 10.1038/nmat2321
-
S.M. Woodley and R. Catlow, Nature Mater. NMAACR 1476-1122 7, 937 (2008). 10.1038/nmat2321
-
(2008)
Nature Mater.
, vol.7
, pp. 937
-
-
Woodley, S.M.1
Catlow, R.2
-
3
-
-
0000201963
-
-
ASBSDK 0108-7681 10.1107/S0108768100004584
-
J.P.M. Lommerse, Acta Crystallogr. Sect. B ASBSDK 0108-7681 56, 697 (2000). 10.1107/S0108768100004584
-
(2000)
Acta Crystallogr. Sect. B
, vol.56
, pp. 697
-
-
Lommerse, J.P.M.1
-
4
-
-
19044370839
-
Crystal structure prediction of small organic molecules: A second blind test
-
DOI 10.1107/S0108768102005669
-
W.D. Sam Motherwell, Acta Crystallogr. Sect. B ASBSDK 0108-7681 58, 647 (2002). 10.1107/S0108768102005669 (Pubitemid 135688511)
-
(2002)
Acta Crystallographica Section B: Structural Science
, vol.58
, Issue.4
, pp. 647-661
-
-
Motherwell, W.D.S.1
Ammon, H.L.2
Dunitz, J.D.3
Dzyabchenko, A.4
Erk, P.5
Gavezzotti, A.6
Hofmann, D.W.M.7
Leusen, F.J.J.8
Lommerse, J.P.M.9
Mooij, W.T.M.10
Price, S.L.11
Scheraga, H.12
Schweizer, B.13
Schmidt, M.U.14
Van Eijck, B.P.15
Verwer, P.16
Williams, D.E.17
-
5
-
-
30344486863
-
A third blind test of crystal structure prediction
-
DOI 10.1107/S0108768105016563
-
G.M. Day, Acta Crystallogr. Sect. B ASBSDK 0108-7681 61, 511 (2005). 10.1107/S0108768105016563 (Pubitemid 43923839)
-
(2005)
Acta Crystallographica Section B: Structural Science
, vol.61
, Issue.5
, pp. 511-527
-
-
Day, G.M.1
Motherwell, W.D.S.2
Ammon, H.L.3
Boerrigter, S.X.M.4
Della Valle, R.G.5
Venuti, E.6
Dzyabchenko, A.7
Dunitz, J.D.8
Schweizer, B.9
Van Eijck, B.P.10
Erk, P.11
Facelli, J.C.12
Bazterra, V.E.13
Ferraro, M.B.14
Hofmann, D.W.M.15
Leusen, F.J.J.16
Liang, C.17
Pantelides, C.C.18
Karamertzanis, P.G.19
Price, S.L.20
Lewis, T.C.21
Nowell, H.22
Torrisi, A.23
Scheraga, H.A.24
Arnautova, Y.A.25
Schmidt, M.U.26
Verwer, P.27
more..
-
6
-
-
62949090566
-
-
ASBSDK 0108-7681 10.1107/S0108768109004066
-
G.M. Day, Acta Crystallogr. Sect. B ASBSDK 0108-7681 65, 107 (2009). 10.1107/S0108768109004066
-
(2009)
Acta Crystallogr. Sect. B
, vol.65
, pp. 107
-
-
Day, G.M.1
-
8
-
-
0037458399
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.90.075503
-
R. Martoňák, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 075503 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.075503
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 075503
-
-
Martoňák, R.1
Laio, A.2
Parrinello, M.3
-
9
-
-
20444448166
-
Exploring polymorphism: The case of benzene
-
DOI 10.1002/anie.200462760
-
P. Raiteri, R. Martoňák, and M. Parrinello, Angew. Chem., Int. Ed. ACIEF5 1433-7851 44, 3769 (2005). 10.1002/anie.200462760 (Pubitemid 40817201)
-
(2005)
Angewandte Chemie - International Edition
, vol.44
, Issue.24
, pp. 3769-3773
-
-
Raiteri, P.1
Martonak, R.2
Parrinello, M.3
-
11
-
-
46149096158
-
-
JPCBFK 1520-6106 10.1021/jp709764e
-
P.G. Karamertzanis, J. Phys. Chem. B JPCBFK 1520-6106 112, 4298 (2008). 10.1021/jp709764e
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 4298
-
-
Karamertzanis, P.G.1
-
14
-
-
77953238178
-
-
CMPHC2 0301-0104 10.1016/j.chemphys.2010.02.014
-
T.Q. Yu, Chem. Phys. 370, 294 (2010). CMPHC2 0301-0104 10.1016/j.chemphys.2010.02.014
-
(2010)
Chem. Phys.
, vol.370
, pp. 294
-
-
Yu, T.Q.1
-
15
-
-
0000092775
-
-
JCPSA6 0021-9606 10.1063/1.480769
-
Y. Liu and M.E. Tuckerman, J. Chem. Phys. 112, 1685 (2000). JCPSA6 0021-9606 10.1063/1.480769
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1685
-
-
Liu, Y.1
Tuckerman, M.E.2
-
16
-
-
79961084533
-
-
See supplemental material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.107.015701 for technical details of the crystal-AFED calculations, a summary of crystal structures obtained and comparison with the metadynamics study of Ref.B , a clustering diagram, and an illustration of mixed stacking structures.
-
-
-
-
19
-
-
52349088127
-
-
0036-0244 10.1134/S0036024408100075
-
A.V. Dzyabchenko, Russ. J. Phys. Chem. A 0036-0244 82, 1663 (2008). 10.1134/S0036024408100075
-
(2008)
Russ. J. Phys. Chem. A
, vol.82
, pp. 1663
-
-
Dzyabchenko, A.V.1
-
20
-
-
36549092217
-
-
JCPSA6 0021-9606 10.1063/1.454809
-
M.M. Thiéry and J.M. Léger, J. Chem. Phys. 89, 4255 (1988). JCPSA6 0021-9606 10.1063/1.454809
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 4255
-
-
Thiéry, M.M.1
Léger, J.M.2
-
22
-
-
0000887558
-
-
THEODJ 0166-1280 10.1016/0166-1280(94)85014-3
-
T. Shoda, J. Mol. Struct., Theochem THEODJ 0166-1280 313, 321 (1994); 10.1016/0166-1280(94)85014-3
-
(1994)
J. Mol. Struct., Theochem
, vol.313
, pp. 321
-
-
Shoda, T.1
-
23
-
-
0001076693
-
-
THEODJ 0166-1280 10.1016/0166-1280(94)03927-D
-
T. Shoda J. Mol. Struct., Theochem THEODJ 0166-1280 333, 267 (1995). 10.1016/0166-1280(94)03927-D
-
(1995)
J. Mol. Struct., Theochem
, vol.333
, pp. 267
-
-
Shoda, T.1
-
24
-
-
0001144052
-
-
JCPSA6 0021-9606 10.1063/1.471441
-
M.-M. Thiéry and C. Rérat, J. Chem. Phys. 104, 9079 (1996). JCPSA6 0021-9606 10.1063/1.471441
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 9079
-
-
Thiéry, M.-M.1
Rérat, C.2
-
25
-
-
0000024176
-
-
ACCRA9 0365-110X 10.1107/S0108768197013384
-
B.P. van Eijck, Acta Crystallogr. 54, 291 (1998). ACCRA9 0365-110X 10.1107/S0108768197013384
-
(1998)
Acta Crystallogr.
, vol.54
, pp. 291
-
-
Van Eijck, B.P.1
-
26
-
-
0035922928
-
Solid structures of benzene at high pressures: Molecular dynamics study
-
DOI 10.1080/00268970110067913
-
Y. Yonetani and K. Yokoi, Mol. Phys. 99, 1743 (2001). MOPHAM 0026-8976 10.1080/00268970110067913 (Pubitemid 35236385)
-
(2001)
Molecular Physics
, vol.99
, Issue.20
, pp. 1743-1750
-
-
Yonetani, Y.1
Yokoi, K.2
-
27
-
-
29644439403
-
High-pressure and high-temperature equation of state and phase diagram of solid benzene
-
DOI 10.1103/PhysRevB.72.094108, 094108
-
L. Ciabini, Phys. Rev. B PRBMDO 1098-0121 72, 094108 (2005). 10.1103/PhysRevB.72.094108 (Pubitemid 43022500)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.72
, Issue.9
, pp. 1-7
-
-
Ciabini, L.1
Gorelli, F.A.2
Santoro, M.3
Bini, R.4
Schettino, V.5
Mezouar, M.6
-
28
-
-
0034625286
-
-
CPHCBZ 0010-4655 10.1016/S0010-4655(00)00077-1
-
M.E. Tuckerman, Comput. Phys. Commun. 128, 333 (2000). CPHCBZ 0010-4655 10.1016/S0010-4655(00)00077-1
-
(2000)
Comput. Phys. Commun.
, vol.128
, pp. 333
-
-
Tuckerman, M.E.1
-
29
-
-
0030256107
-
-
JBNME9 0925-2738 10.1007/BF00410322
-
D. van der Spoel, J. Biomol. NMR 8, 229 (1996). JBNME9 0925-2738 10.1007/BF00410322
-
(1996)
J. Biomol. NMR
, vol.8
, pp. 229
-
-
Van Der Spoel, D.1
-
30
-
-
0001792356
-
-
JACGAR 0021-8898 10.1107/S0021889802022112
-
A.L. Spek, J. Appl. Crystallogr. 36, 7 (2003). JACGAR 0021-8898 10.1107/S0021889802022112
-
(2003)
J. Appl. Crystallogr.
, vol.36
, pp. 7
-
-
Spek, A.L.1
|