-
2
-
-
0036643539
-
The influence of the alite polymorphism on the strength of the Portland cement
-
DOI 10.1016/S0008-8846(02)00756-1, PII S0008884602007561
-
T. Stanek and P. Sulovsk, Cem. Concr. Res. 32, 1169 (2002). 10.1016/S0008-8846(02)00756-1 (Pubitemid 34614056)
-
(2002)
Cement and Concrete Research
, vol.32
, Issue.7
, pp. 1169-1175
-
-
Stanek, T.1
Sulovsky, P.2
-
6
-
-
4544232799
-
Crystallization and characterization of RDX, HMX, and CL-20
-
DOI 10.1021/cg049965a, Crystal Growth of Organic Materials
-
A. E. D. M. Van Der Heijden and R. H. B. Bouma, Cryst. Growth Des. 4, 999 (2004). 10.1021/cg049965a (Pubitemid 39255381)
-
(2004)
Crystal Growth and Design
, vol.4
, Issue.5
, pp. 999-1007
-
-
Van Der Heijden, A.E.D.M.1
Bouma, R.H.B.2
-
7
-
-
0344583839
-
Polymorphism in 2-4-6 Trinitrotoluene
-
DOI 10.1021/cg0340704
-
R. M. Vrcelj, J. N. Sherwood, A. R. Kennedy, H. G. Gallagher, and T. Gelbrich, Cryst. Growth Des. 3, 1027 (2003). 10.1021/cg0340704 (Pubitemid 37467753)
-
(2003)
Crystal Growth and Design
, vol.3
, Issue.6
, pp. 1027-1032
-
-
Vrcelj, R.M.1
Sherwood, J.N.2
Kennedy, A.R.3
Gallagher, H.G.4
Gelbrich, T.5
-
8
-
-
61549093395
-
-
10.1021/cg800218u
-
O. Kwon, M. Jazbinsek, H. Yun, J. Seo, E. Kim, Y. Lee, and P. Gunter, Cryst. Growth Des. 8, 4021 (2008). 10.1021/cg800218u
-
(2008)
Cryst. Growth Des.
, vol.8
, pp. 4021
-
-
Kwon, O.1
Jazbinsek, M.2
Yun, H.3
Seo, J.4
Kim, E.5
Lee, Y.6
Gunter, P.7
-
9
-
-
33751385131
-
-
10.1021/j100143a002
-
H. S. Nalwa, T. Saito, A. Kakuta, and T. Iwayanagi, J. Phys. Chem. 97, 10515 (1993). 10.1021/j100143a002
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10515
-
-
Nalwa, H.S.1
Saito, T.2
Kakuta, A.3
Iwayanagi, T.4
-
11
-
-
14644425244
-
Organic crystallization processes
-
DOI 10.1016/j.powtec.2004.11.040, PII S0032591004004929
-
E. L. Paul, H. Tung, and M. Midler, Powder Technol. 150, 133 (2005). 10.1016/j.powtec.2004.11.040 (Pubitemid 40312814)
-
(2005)
Powder Technology
, vol.150
, Issue.2 SPEC. ISS.
, pp. 133-143
-
-
Paul, E.L.1
Tung, H.-H.2
Midler, M.3
-
12
-
-
0033903829
-
Crystallization processes in pharmaceutical technology and drug delivery design
-
DOI 10.1016/S0022-0248(99)00819-2
-
B. Y. Shekunov and P. York, J. Cryst. Growth 211, 122 (2000). 10.1016/S0022-0248(99)00819-2 (Pubitemid 30583697)
-
(2000)
Journal of Crystal Growth
, vol.211
, Issue.1
, pp. 122-136
-
-
Shekunov, B.Y.1
York, P.2
-
13
-
-
0004294969
-
-
4th ed. (Butterworth-Heinemann, Oxford)
-
J. W. Mullin, Crystallization, 4th ed. (Butterworth-Heinemann, Oxford, 2001).
-
(2001)
Crystallization
-
-
Mullin, J.W.1
-
14
-
-
0035897675
-
Crystalline solids
-
DOI 10.1016/S0169-409X(01)00097-7, PII S0169409X01000977
-
S. Vippagunta, H. Brittain, and D. Grant, Adv. Drug Delivery Rev. 48, 3 (2001). 10.1016/S0169-409X(01)00097-7 (Pubitemid 32452290)
-
(2001)
Advanced Drug Delivery Reviews
, vol.48
, Issue.1
, pp. 3-26
-
-
Vippagunta, S.R.1
Brittain, H.G.2
Grant, D.J.W.3
-
18
-
-
0037418267
-
Elucidation of crystal form diversity of the HIV protease inhibitor ritonavir by high-throughput crystallization
-
DOI 10.1073/pnas.0437744100
-
S. L. Morissette, S. Soukasene, D. Levinson, M. J. Cima, and. Almarsson, Proc. Natl. Acad. Sci. U.S.A. 100, 2180 (2003). 10.1073/pnas.0437744100 (Pubitemid 36297473)
-
(2003)
Proceedings of the National Academy of Sciences of the United States of America
, vol.100
, Issue.5
, pp. 2180-2184
-
-
Morissette, S.L.1
Soukasene, S.2
Levinson, D.3
Cima, M.J.4
Almarsson, O.5
-
19
-
-
12444319935
-
Scientific considerations of pharmaceutical solid polymorphism in abbreviated new drug applications
-
DOI 10.1023/A:1023285627778
-
L. X. Yu, M. S. Furness, A. Raw, K. P. W. Outlaw, N. E. Nashed, E. Ramos, S. P. F. Miller, R. C. Adams, F. Fang, R. M. Patel, F. O. Holcombe, Y. Chiu, and A. S. Hussain, Pharm. Res. 20, 531 (2003). 10.1023/A:1023285627778 (Pubitemid 36438894)
-
(2003)
Pharmaceutical Research
, vol.20
, Issue.4
, pp. 531-536
-
-
Yu, L.X.1
Furness, M.S.2
Raw, A.3
Woodland Outlaw, K.P.4
Nashed, N.E.5
Ramos, E.6
Miller, S.P.F.7
Adams, R.C.8
Fang, F.9
Patel, R.M.10
Holcombe Jr., F.O.11
Chiu, Y.-Y.12
Hussain, A.S.13
-
20
-
-
33746037688
-
-
10.1038/378435a0
-
J. Maddox, Nature (London) 378, 231 (1995). 10.1038/378435a0
-
(1995)
Nature (London)
, vol.378
, pp. 231
-
-
Maddox, J.1
-
21
-
-
61849114738
-
-
10.1021/ar800147t
-
S. L. Price, Acc. Chem. Res. 42, 117 (2009). 10.1021/ar800147t
-
(2009)
Acc. Chem. Res.
, vol.42
, pp. 117
-
-
Price, S.L.1
-
23
-
-
1442331436
-
-
10.1103/PhysRevLett.92.040801
-
D. Zahn, Phys. Rev. Lett. 92, 040801 (2004). 10.1103/PhysRevLett.92. 040801
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 040801
-
-
Zahn, D.1
-
27
-
-
47549100560
-
-
10.1080/01442350802102387
-
S. L. Price, Int. Rev. Phys. Chem. 27, 541 (2008). 10.1080/ 01442350802102387
-
(2008)
Int. Rev. Phys. Chem.
, vol.27
, pp. 541
-
-
Price, S.L.1
-
28
-
-
0001222359
-
-
10.1063/1.1731099
-
T. Yamamoto, J. Chem. Phys. 33, 281 (1960). 10.1063/1.1731099
-
(1960)
J. Chem. Phys.
, vol.33
, pp. 281
-
-
Yamamoto, T.1
-
29
-
-
33748374124
-
-
10.1063/1.436049
-
D. Chandler, J. Chem. Phys. 68, 2959 (1978). 10.1063/1.436049
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 2959
-
-
Chandler, D.1
-
31
-
-
4243661501
-
-
10.1016/S0009-2614(89)87314-2
-
E. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, Chem. Phys. Lett. 156, 472 (1989). 10.1016/S0009-2614(89)87314-2
-
(1989)
Chem. Phys. Lett.
, vol.156
, pp. 472
-
-
Carter, E.1
Ciccotti, G.2
Hynes, J.T.3
Kapral, R.4
-
32
-
-
0034479196
-
Rare events by constrained molecular dynamics
-
DOI 10.1016/S0167-7322(00)90001-1
-
G. Ciccotti and M. Ferrario, J. Mol. Liq. 89, 1 (2000). 10.1016/S0167-7322(00)90001-1 (Pubitemid 32136666)
-
(2000)
Journal of Molecular Liquids
, vol.89
, Issue.1-3
, pp. 1-18
-
-
Ciccotti, G.1
Ferrario, M.2
-
34
-
-
9744242252
-
Multi-scale molecular modeling of chemical reactivity
-
DOI 10.1080/08927020412331294878
-
E. E. Santiso and K. E. Gubbins, Mol. Simul. 30, 699 (2004). 10.1080/08927020412331294878 (Pubitemid 40034082)
-
(2004)
Molecular Simulation
, vol.30
, Issue.11-12
, pp. 699-748
-
-
Santiso, E.E.1
Gubbins, K.E.2
-
36
-
-
0000729781
-
-
10.1063/1.475562
-
C. Dellago, P. G. Bolhuis, F. S. Csajka, and D. Chandler, J. Chem. Phys. 108, 1964 (1998). 10.1063/1.475562
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 1964
-
-
Dellago, C.1
Bolhuis, P.G.2
Csajka, F.S.3
Chandler, D.4
-
38
-
-
0036424048
-
Transition path sampling: Throwing ropes over rough mountain passes, in the dark
-
DOI 10.1146/annurev.physchem.53.082301.113146
-
P. G. Bolhuis, D. Chandler, C. Dellago, and P. L. Geissler, Annu. Rev. Phys. Chem. 53, 291 (2002). 10.1146/annurev.physchem.53.082301.113146 (Pubitemid 35336255)
-
(2002)
Annual Review of Physical Chemistry
, vol.53
-
-
Bolhuis, P.G.1
Chandler, D.2
Dellago, C.3
Geissler, P.L.4
-
45
-
-
0035931881
-
Prediction of absolute crystal-nucleation rate in hard-sphere colloids
-
DOI 10.1038/35059035
-
S. Auer and D. Frenkel, Nature (London) 409, 1020 (2001). 10.1038/35059035 (Pubitemid 32204049)
-
(2001)
Nature
, vol.409
, Issue.6823
, pp. 1020-1023
-
-
Auer, S.1
Frenkel, D.2
-
46
-
-
42449137125
-
Nucleation and polymorph selection in a model colloidal fluid
-
DOI 10.1103/PhysRevE.77.041604
-
A. Browning, M. Doherty, and G. Fredrickson, Phys. Rev. E 77, 041604 (2008). 10.1103/PhysRevE.77.041604 (Pubitemid 351561382)
-
(2008)
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
, vol.77
, Issue.4
, pp. 041604
-
-
Browning, A.R.1
Doherty, M.F.2
Fredrickson, G.H.3
-
48
-
-
33746049178
-
Crystal nucleation in binary hard sphere mixtures: A Monte Carlo simulation study
-
DOI 10.1063/1.2208998
-
S. Punnathanam and P. A. Monson, J. Chem. Phys. 125, 024508 (2006). 10.1063/1.2208998 (Pubitemid 44079143)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.2
, pp. 024508
-
-
Punnathanam, S.1
Monson, P.A.2
-
50
-
-
20844452302
-
4 in cylindrical pores
-
DOI 10.1007/s10450-005-5956-x
-
M. Sliwinska-Bartkowiak, F. R. Hung, E. E. Santiso, B. Coasne, G. Dudziak, F. R. Siperstein, and K. E. Gubbins, Adsorption 11, 391396 (2005). 10.1007/s10450-005-5956-x (Pubitemid 41344013)
-
(2005)
Adsorption
, vol.11
, Issue.1 SUPPL.
, pp. 391-396
-
-
Sliwinska-Bartkowiak, M.1
Hung, F.R.2
Santiso, E.E.3
Coasne, B.4
Dudziak, G.5
Siperstein, F.R.6
Gubbins, K.E.7
-
51
-
-
33748517436
-
Freezing of a Lennard-Jones fluid: From nucleation to spinodal regime
-
DOI 10.1103/PhysRevLett.97.105701
-
F. Trudu, D. Donadio, and M. Parrinello, Phys. Rev. Lett. 97, 105701 (2006). 10.1103/PhysRevLett.97.105701 (Pubitemid 44359794)
-
(2006)
Physical Review Letters
, vol.97
, Issue.10
, pp. 105701
-
-
Trudu, F.1
Donadio, D.2
Parrinello, M.3
-
52
-
-
34548011470
-
-
10.1103/PhysRevB.76.085416
-
B. Coasne, S. K. Jain, L. Naamar, and K. E. Gubbins, Phys. Rev. B 76, 085416 (2007). 10.1103/PhysRevB.76.085416
-
(2007)
Phys. Rev. B
, vol.76
, pp. 085416
-
-
Coasne, B.1
Jain, S.K.2
Naamar, L.3
Gubbins, K.E.4
-
53
-
-
33748577300
-
Freezing of fluids confined in a disordered nanoporous structure
-
DOI 10.1103/PhysRevLett.97.105702
-
B. Coasne, S. K. Jain, and K. E. Gubbins, Phys. Rev. Lett. 97, 105702 (2006). 10.1103/PhysRevLett.97.105702 (Pubitemid 44373676)
-
(2006)
Physical Review Letters
, vol.97
, Issue.10
, pp. 105702
-
-
Coasne, B.1
Jain, S.K.2
Gubbins, K.E.3
-
54
-
-
25144509131
-
Freezing of mixtures confined in a slit nanopore
-
DOI 10.1007/s10450-005-5941-4
-
B. Coasne, Adsorption 11, 301 (2005). 10.1007/s10450-005-5941-4 (Pubitemid 41343998)
-
(2005)
Adsorption
, vol.11
, Issue.1 SUPPL.
, pp. 301-306
-
-
Coasne, B.1
Czwartos, J.2
Gubbins, K.E.3
Hung, F.R.4
Sliwinska-Bartkowiak, M.5
-
56
-
-
27744538230
-
Interplay between structure and size in a critical crystal nucleus
-
DOI 10.1103/PhysRevLett.94.235703, 235703
-
D. Moroni, P. R. ten Wolde, and P. G. Bolhuis, Phys. Rev. Lett. 94, 235703 (2005). 10.1103/PhysRevLett.94.235703 (Pubitemid 41636560)
-
(2005)
Physical Review Letters
, vol.94
, Issue.23
, pp. 1-4
-
-
Moroni, D.1
Ten Wolde, P.R.2
Bolhuis, P.G.3
-
58
-
-
20844441126
-
Molecular modeling of freezing of simple fluids confined within carbon nanotubes
-
DOI 10.1063/1.1881072, 144706
-
F. R. Hung, B. Coasne, E. E. Santiso, K. E. Gubbins, F. R. Siperstein, and M. Sliwinska-Bartkowiak, J. Chem. Phys. 122, 144706 (2005). 10.1063/1.1881072 (Pubitemid 40858332)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.14
, pp. 1-14
-
-
Hung, F.R.1
Coasne, B.2
Santiso, E.E.3
Gubbins, K.E.4
Siperstein, F.R.5
Sliwinska-Bartkowiak, M.6
-
61
-
-
0032607583
-
Simulations of crystal growth from Lennard-Jones melt: Detailed measurements of the interface structure
-
DOI 10.1063/1.479233
-
H. E. A. Huitema, M. J. Vlot, and J. P. Van Der Eerden, J. Chem. Phys. 111, 4714 (1999). 10.1063/1.479233 (Pubitemid 129308218)
-
(1999)
Journal of Chemical Physics
, vol.111
, Issue.10
, pp. 4714-4723
-
-
Huitema, H.E.A.1
Vlot, M.J.2
Van Der Eerden, J.P.3
-
62
-
-
0000685148
-
-
10.1080/002689798169195
-
P. Chau and A. J. Hardwick, Mol. Phys. 93, 511 (1998). 10.1080/002689798169195
-
(1998)
Mol. Phys.
, vol.93
, pp. 511
-
-
Chau, P.1
Hardwick, A.J.2
-
63
-
-
0035905815
-
Relationship between structural order and the anomalies of liquid water
-
DOI 10.1038/35053024
-
J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001). 10.1038/35053024 (Pubitemid 32151231)
-
(2001)
Nature
, vol.409
, Issue.6818
, pp. 318-321
-
-
Errington, J.R.1
Debenedetti, P.G.2
-
67
-
-
0037187632
-
Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
-
DOI 10.1038/416409a
-
M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 416, 409 (2002). 10.1038/416409a (Pubitemid 34272871)
-
(2002)
Nature
, vol.416
, Issue.6879
, pp. 409-413
-
-
Matsumoto, M.1
Saito, S.2
Ohmine, I.3
-
69
-
-
18844394254
-
Molecular simulation of the homogeneous crystal nucleation of carbon dioxide
-
DOI 10.1063/1.1897696, 184518
-
J. Leyssale, J. Delhommelle, and C. Millot, J. Chem. Phys. 122, 184518 (2005). 10.1063/1.1897696 (Pubitemid 40682839)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.18
, pp. 1-10
-
-
Leyssale, J.-M.1
Delhommelle, J.2
Millot, C.3
-
70
-
-
4644246433
-
2 crystals
-
DOI 10.1021/ja046700b
-
J. Leyssale, J. Delhommelle, and C. Millot, J. Am. Chem. Soc. 126, 12286 (2004). 10.1021/ja046700b (Pubitemid 39304909)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.39
, pp. 12286-12287
-
-
Leyssale, J.-M.1
Delhommelle, J.2
Millot, C.3
-
71
-
-
19944423799
-
Molecular crystal global phase diagrams. I. Method of construction
-
DOI 10.1107/S0108767304020173
-
J. A. Mettes, J. B. Keith, and R. B. McClurg, Acta Crystallogr. 60, 621 (2004). 10.1107/S0108767304020173 (Pubitemid 40757209)
-
(2004)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.60
, Issue.6
, pp. 621-636
-
-
Mettes, J.A.1
Keith, J.B.2
McClurg, R.B.3
-
73
-
-
0006529403
-
-
10.1063/1.440320
-
W. J. Briels, J. Chem. Phys. 73, 1850 (1980). 10.1063/1.440320
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 1850
-
-
Briels, W.J.1
-
75
-
-
34249786592
-
x) crystallization from the melt
-
DOI 10.1021/jp068766u
-
D. Zahn, J. Phys. Chem. B 111, 5249 (2007). 10.1021/jp068766u (Pubitemid 46854513)
-
(2007)
Journal of Physical Chemistry B
, vol.111
, Issue.19
, pp. 5249-5253
-
-
Zahn, D.1
-
79
-
-
30544454386
-
Orientational melting and reorientational motion in a cubane molecular crystal: A molecular simulation study
-
DOI 10.1021/jp052535q
-
N. A. Murugan, J. Phys. Chem. B 109, 23955 (2005). 10.1021/jp052535q (Pubitemid 43081444)
-
(2005)
Journal of Physical Chemistry B
, vol.109
, Issue.50
, pp. 23955-23962
-
-
Arul Murugan, N.1
-
82
-
-
33846563365
-
Quaternions in molecular modeling
-
DOI 10.1016/j.jmgm.2006.04.002, PII S1093326306000829
-
C. F. Karney, J. Mol. Graphics. Modell. 25, 595 (2007). 10.1016/j.jmgm.2006.04.002 (Pubitemid 46177678)
-
(2007)
Journal of Molecular Graphics and Modelling
, vol.25
, Issue.5
, pp. 595-604
-
-
Karney, C.F.F.1
-
83
-
-
79951785241
-
-
In this paper, we use the term bond orientation in the same sense it is used by Steinhardt et al., i.e., it represents the orientation of the vector joining the centers of mass of two molecules, not an actual chemical bond
-
In this paper, we use the term bond orientation in the same sense it is used by Steinhardt et al., i.e., it represents the orientation of the vector joining the centers of mass of two molecules, not an actual chemical bond.
-
-
-
-
84
-
-
79951784904
-
-
In writing Eq. we chose not to factor the probability density functions corresponding to the internal degrees of freedom-whether these can be assumed to distribute independently or not must be decided on a case-by-case basis
-
In writing Eq. we chose not to factor the probability density functions corresponding to the internal degrees of freedom-whether these can be assumed to distribute independently or not must be decided on a case-by-case basis.
-
-
-
-
87
-
-
70349583141
-
-
A. Banerjee, I. Dhillon, J. Ghosh, and S. Sra, J. Mach. Learn. Res. 6, 1345 (2005).
-
(2005)
J. Mach. Learn. Res.
, vol.6
, pp. 1345
-
-
Banerjee, A.1
Dhillon, I.2
Ghosh, J.3
Sra, S.4
-
88
-
-
34247150216
-
-
10.1007/s00180-007-0030-7
-
A. Tanabe, K. Fukumizu, S. Oba, T. Takenouchi, and S. Ishii, Comput. Stat. 22, 145 (2007). 10.1007/s00180-007-0030-7
-
(2007)
Comput. Stat.
, vol.22
, pp. 145
-
-
Tanabe, A.1
Fukumizu, K.2
Oba, S.3
Takenouchi, T.4
Ishii, S.5
-
89
-
-
33644701773
-
Erratum: Goodness-of-fit methods for the bipolar Watson distribution defined on the hypersphere (Statistics & Probability Letters (2006) vol. 76 (142-152) 10.1016/j.spl.2005.07.006)
-
DOI 10.1016/j.spl.2006.02.012, PII S0167715206000599
-
A. Figueiredo and P. Gomes, Stat. Probab. Lett. 76, 142 (2006). 10.1016/j.spl.2006.02.012 (Pubitemid 43329377)
-
(2006)
Statistics and Probability Letters
, vol.76
, Issue.7
, pp. 755
-
-
Figueiredo, A.1
Gomes, P.2
-
90
-
-
33644701773
-
Erratum: Goodness-of-fit methods for the bipolar Watson distribution defined on the hypersphere (Statistics & Probability Letters (2006) vol. 76 (142-152) 10.1016/j.spl.2005.07.006)
-
DOI 10.1016/j.spl.2006.02.012, PII S0167715206000599
-
A. Figueiredo and P. Gomes, Stat. Probab. Lett. 76, 755 (2006). 10.1016/j.spl.2006.02.012 (Pubitemid 43329377)
-
(2006)
Statistics and Probability Letters
, vol.76
, Issue.7
, pp. 755
-
-
Figueiredo, A.1
Gomes, P.2
-
91
-
-
0004245694
-
-
(Dover, New York)
-
M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions: With Formulas, Graphs, and Mathematical Tables (Dover, New York, 1965).
-
(1965)
Handbook of Mathematical Functions: With Formulas, Graphs, and Mathematical Tables
-
-
Abramowitz, M.1
Stegun, I.A.2
-
92
-
-
17044429798
-
Estimation of order restricted concentration parameters of von Mises distributions
-
DOI 10.1081/SAC-200047084
-
H. Singh, N. Misra, and S. Li, Commun. Stat. -Simul. Comput. 34, 21 (2005). 10.1081/SAC-200047084 (Pubitemid 40504713)
-
(2005)
Communications in Statistics: Simulation and Computation
, vol.34
, Issue.1
, pp. 21-40
-
-
Singh, H.1
Misra, N.2
Li, S.3
-
93
-
-
79951805522
-
-
In general, the parameters in the given models depend on temperature and, weakly, on pressure
-
In general, the parameters in the given models depend on temperature and, weakly, on pressure.
-
-
-
-
96
-
-
0001752768
-
The Cambridge Structural Database: A quarter of a million crystal structures and rising
-
DOI 10.1107/S0108768102003890
-
F. H. Allen, Acta Crystallogr., Sect. B: Struct. Sci. 58, 380 (2002). 10.1107/S0108768102003890 (Pubitemid 135702674)
-
(2002)
Acta Crystallographica Section B: Structural Science
, vol.58
, Issue.3 PART 1
, pp. 380-388
-
-
Allen, F.H.1
-
100
-
-
52449110664
-
-
(SIAM, Philadelphia, PA)
-
R. E. Burkard, M. Dell'Amico, and S. Martello, Assignment Problems (SIAM, Philadelphia, PA, 2009).
-
(2009)
Assignment Problems
-
-
Burkard, R.E.1
Dell'Amico, M.2
Martello, S.3
-
101
-
-
79951806757
-
-
In general, there might be more than one possible table that can be constructed for the crystal. This can happen when there are multiple molecules in the crystals unit cell, cf. the glycine example below. In such cases one should run the Hungarian algorithm against each table and choose the one with the lowest total cost, or use a rectangular version of the Hungarian algorithm
-
In general, there might be more than one possible table that can be constructed for the crystal. This can happen when there are multiple molecules in the crystals unit cell, cf. the glycine example below. In such cases one should run the Hungarian algorithm against each table and choose the one with the lowest total cost, or use a rectangular version of the Hungarian algorithm.
-
-
-
-
103
-
-
79951778234
-
-
One could define pure bond orientation order parameters as well, but we prefer to impose the condition that the observed bond orientation corresponds to a neighbor at the right distance. A similar comment applies to the relative orientation and internal order parameters defined later
-
One could define pure bond orientation order parameters as well, but we prefer to impose the condition that the observed bond orientation corresponds to a neighbor at the right distance. A similar comment applies to the relative orientation and internal order parameters defined later.
-
-
-
-
104
-
-
27344436659
-
Scalable molecular dynamics with NAMD
-
DOI 10.1002/jcc.20289
-
J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kalé, and K. Schulten, J. Comput. Chem. 26, 1781 (2005). 10.1002/jcc.20289 (Pubitemid 43078511)
-
(2005)
Journal of Computational Chemistry
, vol.26
, Issue.16
, pp. 1781-1802
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kale, L.9
Schulten, K.10
-
105
-
-
0035450212
-
-
10.1016/S1386-1425(01)00477-2
-
H. P. Fritzer, Spectrochim. Acta, Part A 57, 1919 (2001). 10.1016/S1386-1425(01)00477-2
-
(2001)
Spectrochim. Acta, Part A
, vol.57
, pp. 1919
-
-
Fritzer, H.P.1
-
106
-
-
0001701429
-
-
10.1107/S0365110X58001717
-
R. E. Marsh, Acta Crystallogr. 11, 654 (1958). 10.1107/S0365110X58001717
-
(1958)
Acta Crystallogr.
, vol.11
, pp. 654
-
-
Marsh, R.E.1
-
110
-
-
0029912748
-
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
-
DOI 10.1021/ja9621760, PII S0002786396021762
-
W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996). 10.1021/ja9621760 (Pubitemid 26399746)
-
(1996)
Journal of the American Chemical Society
, vol.118
, Issue.45
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
111
-
-
79951795046
-
-
Since the simulations in this case were done at constant pressure, the lattice parameters of the crystal were allowed to fluctuate around their equilibrium values. The specific values of the lattice parameters are not really important, what matters is that the right ensemble is used to generate the OPs (e.g., to study a transformation at constant pressure, the OPs should be fitted to data from constant pressure simulations)
-
Since the simulations in this case were done at constant pressure, the lattice parameters of the crystal were allowed to fluctuate around their equilibrium values. The specific values of the lattice parameters are not really important, what matters is that the right ensemble is used to generate the OPs (e.g., to study a transformation at constant pressure, the OPs should be fitted to data from constant pressure simulations).
-
-
-
-
114
-
-
0041784950
-
-
10.1021/jp973084f
-
A. D. MacKerell, D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus, J. Phys. Chem. B 102, 3586 (1998). 10.1021/jp973084f
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586
-
-
MacKerell, A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-Mccarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher, W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
117
-
-
0000560721
-
-
10.1039/ft9949001003
-
R. J. Davey, S. J. Maginn, S. J. Andrews, S. N. Black, A. M. Buckley, D. Cottier, P. Dempsey, R. Plowman, J. E. Rout, D. R. Stanley, and A. Taylor, J. Chem. Soc., Faraday Trans. 90, 1003 (1994). 10.1039/ft9949001003
-
(1994)
J. Chem. Soc., Faraday Trans.
, vol.90
, pp. 1003
-
-
Davey, R.J.1
Maginn, S.J.2
Andrews, S.J.3
Black, S.N.4
Buckley, A.M.5
Cottier, D.6
Dempsey, P.7
Plowman, R.8
Rout, J.E.9
Stanley, D.R.10
Taylor, A.11
-
118
-
-
0027790868
-
Stabilization of a metastable crystalline phase by twinning
-
DOI 10.1038/366248a0
-
R. J. Davey, S. J. Maginn, S. J. Andrews, A. M. Buckley, D. Cottier, P. Dempsay, J. E. Rout, D. R. Stanley, and A. Taylor, Nature (London) 366, 248 (1993). 10.1038/366248a0 (Pubitemid 24421001)
-
(1993)
Nature
, vol.366
, Issue.6452
, pp. 248-250
-
-
Davey, R.J.1
-
119
-
-
34247490604
-
Surface-mediated nucleation in the solid-state polymorph transformation of terephthalic acid
-
DOI 10.1021/ja0687567
-
G. T. Beckham, B. Peters, C. Starbuck, N. Variankaval, and B. L. Trout, J. Am. Chem. Soc. 129, 4714 (2007). 10.1021/ja0687567 (Pubitemid 46648770)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.15
, pp. 4714-4723
-
-
Beckham, G.T.1
Peters, B.2
Starbuck, C.3
Variankaval, N.4
Trout, B.L.5
-
121
-
-
79951790632
-
-
Note that, if we were also interested in describing the liquid phase, we may want to use relative orientation order parameters as well
-
Note that, if we were also interested in describing the liquid phase, we may want to use relative orientation order parameters as well.
-
-
-
-
122
-
-
0029878720
-
VMD: Visual molecular dynamics
-
DOI 10.1016/0263-7855(96)00018-5
-
W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996). 10.1016/0263-7855(96)00018-5 (Pubitemid 26152973)
-
(1996)
Journal of Molecular Graphics
, vol.14
, Issue.1
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
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