-
2
-
-
52149120967
-
-
As often discussed in the literature, the partitioning offered by the PIXEL method is one of the many possible. While Coulombic energies are physically meaningful, being the numerical integration equivalent of the exact quantum chemical operators, polarization, dispersion and repulsion terms stem from parametrization. See e.g.
-
A. Gavezzotti Mol. Phys. 2008 106 1473 1485
-
(2008)
Mol. Phys.
, vol.106
, pp. 1473-1485
-
-
Gavezzotti, A.1
-
5
-
-
40849136136
-
-
C. F. Macrae I. J. Bruno J. A. Chisholm P. R. Edgington P. McCabe E. Pidcock L. Rodriguez-Monge R. Taylor J. van de Streek P. A. Woo J. Appl. Crystallogr. 2008 41 466 470
-
(2008)
J. Appl. Crystallogr.
, vol.41
, pp. 466-470
-
-
Macrae, C.F.1
Bruno, I.J.2
Chisholm, J.A.3
Edgington, P.R.4
McCabe, P.5
Pidcock, E.6
Rodriguez-Monge, L.7
Taylor, R.8
Van De Streek, J.9
Woo, P.A.10
-
10
-
-
34548325340
-
-
Oxford University Press, Oxford, ch. 13
-
A. Gavezzotti, Molecular Aggregation, Oxford University Press, Oxford, 2007, ch. 13
-
(2007)
Molecular Aggregation
-
-
Gavezzotti, A.1
-
11
-
-
79955161581
-
-
Note that 'biased' refers to the Monte Carlo steps, not to the energy states
-
A. Gavezzotti CrystEngComm 2011 13 3573 3579
-
(2011)
CrystEngComm
, vol.13
, pp. 3573-3579
-
-
Gavezzotti, A.1
-
12
-
-
81855196010
-
-
535-551, and references therein BAPLOT01, anhydrous theophylline
-
D. A. Bardwell et al., Acta Crystallogr., Sect. B: Struct. Sci., 2012, B67, 535-551, and references therein
-
(2012)
Acta Crystallogr., Sect. B: Struct. Sci.
, vol.67
-
-
Bardwell, D.A.1
-
20
-
-
0018292405
-
-
BZCHOL03, cholesteryl benzoate
-
H. Fuhrer L. Lorenc V. Pavlovic G. Rihs G. Rist J. Kalvoda M. L. Mihailovic Helv. Chim. Acta 1979 62 1770
-
(1979)
Helv. Chim. Acta
, vol.62
, pp. 1770
-
-
Fuhrer, H.1
Lorenc, L.2
Pavlovic, V.3
Rihs, G.4
Rist, G.5
Kalvoda, J.6
Mihailovic, M.L.7
-
22
-
-
84876911257
-
-
COMYEI, (22S,23R)-22,23-methylene-cholest-5-en-3b-ol acetate
-
A. A. Polishchuk M. Yu Antipin R. G. Gerr V. I. Kulishov Yu T. Struchkov L. G. Derkach Cryst. Struct. Commun. 1980 9 263
-
(1980)
Cryst. Struct. Commun.
, vol.9
, pp. 263
-
-
Polishchuk, A.A.1
Antipin, M.Y.2
Gerr, R.G.3
Kulishov, V.I.4
Struchkov, Y.T.5
Derkach, L.G.6
-
23
-
-
0343818074
-
-
HINGAM, (22S,23S,25R)-3b-methoxy-16b,23:22,26-diepoxy-5a-cholestane
-
M. P. Zimmerman H.-T. Li W. L. Duax C. M. Weeks C. Djerassi J. Am. Chem. Soc. 1984 106 5602
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 5602
-
-
Zimmerman, M.P.1
Li, H.-T.2
Duax, W.L.3
Weeks, C.M.4
Djerassi, C.5
-
24
-
-
0032483561
-
-
NAKMIV, 2,3-benzo-19,28,29-trinorcholest-2,7-diene-1,4-dione
-
C. Betancor R. L. Dorta R. Freire A. Martin T. Prange E. Suarez J. Org. Chem. 1998 63 6355
-
(1998)
J. Org. Chem.
, vol.63
, pp. 6355
-
-
Betancor, C.1
Dorta, R.L.2
Freire, R.3
Martin, A.4
Prange, T.5
Suarez, E.6
-
26
-
-
0035062179
-
-
QULWOJ, (20R,22S,24R)-3b-acetoxy-20,22-epoxy-24-methyl-5a-cholestan-6-one
-
V. Rajnikant V. K. Gupta S. Shafi E. H. Khan J. Firoz Shafiullah R. Gupta Cryst. Res. Technol. 2001 36 215
-
(2001)
Cryst. Res. Technol.
, vol.36
, pp. 215
-
-
Rajnikant, V.1
Gupta, V.K.2
Shafi, S.3
Khan, E.H.4
Firoz, J.5
Shafiullah6
Gupta, R.7
-
27
-
-
84876923515
-
-
SEGPOJ, cholesterol p-ethoxybenzoate
-
B. Voigt, A. Porzel, C. Wagner, K. Merzweiler and G. Adam, CSD private communication, 2001
-
(2001)
CSD Private Communication
-
-
Voigt, B.1
Porzel, A.2
Wagner, C.3
Merzweiler, K.4
Adam, G.5
-
28
-
-
0004701634
-
-
SOHVOA, 2a,3a-diacetoxycholest-4-en-6-one
-
A. P. Polishchuk M. Yu. Antipin T. V. Timofeeva O. D. Lavrentovich A. S. Kotel'chuk L. A. Taraborkin Yu. T. Struchkov Kristallografiya 1988 33 1134
-
(1988)
Kristallografiya
, vol.33
, pp. 1134
-
-
Polishchuk, A.P.1
Antipin, M.Yu.2
Timofeeva, T.V.3
Lavrentovich, O.D.4
Kotel'Chuk, A.S.5
Taraborkin, L.A.6
Struchkov, Yu.T.7
|