-
2
-
-
51149208820
-
Lattice-dynamical calculations on some rigid organic molecules
-
Filippini, G.; Gramaccioli, C. M.; Simonetta, M.; Suffritti, G. B.: Lattice-dynamical calculations on some rigid organic molecules. J. Chem. Phys. 59 (1973) 5088-5101.
-
(1973)
J. Chem. Phys.
, vol.59
, pp. 5088-5101
-
-
Filippini, G.1
Gramaccioli, C.M.2
Simonetta, M.3
Suffritti, G.B.4
-
3
-
-
0029912748
-
Development and testing of the OPLS-all atom force field on conformational energetics and properties of organic liquids
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J.: Development and testing of the OPLS-all atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 118 (1996) 11225-11236.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
4
-
-
0001410276
-
Are crystal structures predictable?
-
Gavezzotti, A.: Are crystal structures predictable? Ace. Chem. Res. 27 (1994) 309-314.
-
(1994)
Ace. Chem. Res.
, vol.27
, pp. 309-314
-
-
Gavezzotti, A.1
-
5
-
-
0000201963
-
A test of crystal structure prediction of small organic molecules
-
Lommerse, J. P. M.; Motherwell, W. D. S.; Ammon, H. L.; Dunitz, J. D.; Gavezzotti, A.; Hofmann, D. W. M.; Leusen, F. J. J.; Mooij, W. T. M.; Price, S. L.; Schweizer, B.; Schmidt, M. U.; van Eijck, B. P.; Verwer, P.; Williams, D. E.: A test of crystal structure prediction of small organic molecules. Acta Cryst. B56 (2000) 697-714.
-
(2000)
Acta Cryst.
, vol.B56
, pp. 697-714
-
-
Lommerse, J.P.M.1
Motherwell, W.D.S.2
Ammon, H.L.3
Dunitz, J.D.4
Gavezzotti, A.5
Hofmann, D.W.M.6
Leusen, F.J.J.7
Mooij, W.T.M.8
Price, S.L.9
Schweizer, B.10
Schmidt, M.U.11
Van Eijck, B.P.12
Verwer, P.13
Williams, D.E.14
-
6
-
-
0002906644
-
The crystal packing of organic molecules: Challenge and fascination below 1000 dalton
-
Gavezzotti, A.: The crystal packing of organic molecules: challenge and fascination below 1000 dalton. Crystallography Reviews 7 (1998) 5-121.
-
(1998)
Crystallography Reviews
, vol.7
, pp. 5-121
-
-
Gavezzotti, A.1
-
8
-
-
84943900650
-
Empirical intermolecular potentials for organic crystals: The 6-exp approximation revisited
-
Filippini, G.; Gavezzotti, A.: Empirical intermolecular potentials for organic crystals: the 6-exp approximation revisited. Acta Crystallogr. B49 (1993) 868-880.
-
(1993)
Acta Crystallogr.
, vol.B49
, pp. 868-880
-
-
Filippini, G.1
Gavezzotti, A.2
-
9
-
-
0006248511
-
Geometry of the intermolecular X-H . . . Y (X, Y=N, O) hydrogen bond, and the calibration of empirical hydrogen-bond parameters
-
Gavezzotti, A.; Filippini, G.: Geometry of the intermolecular X-H . . . Y (X, Y=N, O) hydrogen bond, and the calibration of empirical hydrogen-bond parameters. J. Phys. Chem. 98 (1994) 4831-4837.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4831-4837
-
-
Gavezzotti, A.1
Filippini, G.2
-
10
-
-
0002083763
-
Heats of sublimation
-
(Eds. Liebman, J. F.; Greenberg, A.) VCH: New York
-
Chickos, J. S.: Heats of sublimation, In: Molecular Structure and Energetics, Vol. 2 (Eds. Liebman, J. F.; Greenberg, A.) VCH: New York, 1987.
-
(1987)
Molecular Structure and Energetics
, vol.2
-
-
Chickos, J.S.1
-
11
-
-
0036943504
-
Electrostatic energies in the 1,4-dichlorobenzene polymorph crystals: The role of charge density overlap effects in crystal packing analysis
-
Gavezzotti, A.; Dunitz, J. D.: Electrostatic energies in the 1,4-dichlorobenzene polymorph crystals: the role of charge density overlap effects in crystal packing analysis. Helv. Chim. Acta 85 (2002) 3949-3964.
-
(2002)
Helv. Chim. Acta
, vol.85
, pp. 3949-3964
-
-
Gavezzotti, A.1
Dunitz, J.D.2
-
12
-
-
0031555708
-
Coulomb energy of polar crystals
-
van Eijck, B. P.; Kroon, J.: Coulomb energy of polar crystals, J. Phys. Chem. 101 (1997) 1096-1100.
-
(1997)
J. Phys. Chem.
, vol.101
, pp. 1096-1100
-
-
Van Eijck, B.P.1
Kroon, J.2
-
13
-
-
17044375934
-
Intermolecular recognition and adhesion in organic crystals: Persistent bonding, elusive bonds
-
Dunitz, J. D.; Gavezzotti, A.: Intermolecular recognition and adhesion in organic crystals: persistent bonding, elusive bonds. Angew. Chem. Int. Ed. 44 (2005) 1766-1787.
-
(2005)
Angew. Chem. Int. Ed.
, vol.44
, pp. 1766-1787
-
-
Dunitz, J.D.1
Gavezzotti, A.2
-
14
-
-
0037172130
-
The calculation of intermolecular interaction energies by direct numerical integration over electron densities. I. Electrostatic and polarization energies in molecular crystals
-
Gavezzotti, A.: The calculation of intermolecular interaction energies by direct numerical integration over electron densities. I. Electrostatic and polarization energies in molecular crystals. J. Phys. Chem. B106 (2002) 4145-4154.
-
(2002)
J. Phys. Chem.
, vol.B106
, pp. 4145-4154
-
-
Gavezzotti, A.1
-
15
-
-
0037435166
-
Calculation of intermolecular interaction energies by direct numerical integration over electron densities. 2. An improved polarization model and the evaluation of dispersion and repulsion energies
-
Gavezzotti, A.: Calculation of intermolecular interaction energies by direct numerical integration over electron densities. 2. An im proved polarization model and the evaluation of dispersion and repulsion energies. J. Phys. Chem. B107 (2003) 2344-2353.
-
(2003)
J. Phys. Chem.
, vol.B107
, pp. 2344-2353
-
-
Gavezzotti, A.1
-
16
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr.; J. A., Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N. ; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.: Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA. (1998)
-
(1998)
Gaussian 98, Revision A.7
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
-
17
-
-
0345720252
-
Additivity methods in molecular polarizability
-
Miller, K. J.: Additivity methods in molecular polarizability. J. Am. Chem. Soc. 112 (1990) 8533-8542.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8533-8542
-
-
Miller, K.J.1
-
18
-
-
0347157906
-
Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures
-
Gavezzotti, A.: Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. I. Philosophy. Cryst. Eng. Comm. 5 (2003) 429-438.
-
(2003)
I. Philosophy. Cryst. Eng. Comm.
, vol.5
, pp. 429-438
-
-
Gavezzotti, A.1
-
19
-
-
2342596765
-
Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. II. Crystal energy landscapes
-
Gavezzotti, A.: Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. II. Crystal energy landscapes. Cryst. Eng. Comm. 5 (2003) 439-446.
-
(2003)
Cryst. Eng. Comm.
, vol.5
, pp. 439-446
-
-
Gavezzotti, A.1
-
20
-
-
0034319629
-
A systematic nonempirical method of deriving model intermolecular potentials for organic molecules: Application to amides
-
Mitchell, J. B. O.; Price, S. L.: A systematic nonempirical method of deriving model intermolecular potentials for organic molecules: application to amides. J. Phys. Chem. A104 (2000) 10958-10971.
-
(2000)
J. Phys. Chem.
, vol.A104
, pp. 10958-10971
-
-
Mitchell, J.B.O.1
Price, S.L.2
-
21
-
-
2342580634
-
Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning
-
Volkov, A.; Coppens, P.: Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning. J. Comput. Chem. 25 (2004) 921-934.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 921-934
-
-
Volkov, A.1
Coppens, P.2
-
23
-
-
0035889757
-
Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method
-
Ferenczy, G. G.; Angyan, J. G.: Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method. J. Comput. Chem. 22 (2001) 1679-1690.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 1679-1690
-
-
Ferenczy, G.G.1
Angyan, J.G.2
-
24
-
-
0040199644
-
The use of quantum chemical semiempirical methods to calculate the lattice enrgies of organic molecular crystals. Part. I: The three polymorphs of glycine
-
Raabe, G.: The use of quantum chemical semiempirical methods to calculate the lattice enrgies of organic molecular crystals. Part. I: the three polymorphs of glycine. Z. Naturforsch. 55a (2000) 609-615.
-
(2000)
Z. Naturforsch.
, vol.55 A
, pp. 609-615
-
-
Raabe, G.1
-
25
-
-
0034316641
-
A density functional study of crystalline acetic acid and its proton transfer polymorphic forms
-
Rovira, C.; Novoa, J. J.: A density functional study of crystalline acetic acid and its proton transfer polymorphic forms. J. Chem. Phys. 113 (2000) 9208-9216.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 9208-9216
-
-
Rovira, C.1
Novoa, J.J.2
-
26
-
-
33749147222
-
Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins
-
Price, S. L.: Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins. J. Chem. Soc., Faraday Trans. 92 (1996) 2997-3008.
-
(1996)
J. Chem. Soc., Faraday Trans.
, vol.92
, pp. 2997-3008
-
-
Price, S.L.1
-
27
-
-
0033518333
-
Transferable ab initio intermolecular potentials. 1. Derivation from methanol dimer and trimer calculations
-
Mooij, W. T. M.; van Duijneveldt, F. B.; van Duijneveldt- van de Rijdt, J. G. C. M.; van Eijck, B. P.: Transferable ab initio intermolecular potentials. 1. Derivation from methanol dimer and trimer calculations. J. Phys. Chem. A103 (1999) 9872-9882.
-
(1999)
J. Phys. Chem.
, vol.A103
, pp. 9872-9882
-
-
Mooij, W.T.M.1
Van Duijneveldt, F.B.2
Van Duijneveldt- Van De Rijdt, J.G.C.M.3
Van Eijck, B.P.4
-
28
-
-
0034718630
-
Towards a unified hydrogen-bond theory
-
Gilli, G.; Gilli, P.: Towards a unified hydrogen-bond theory. J. Mol. Struct. 552 (2000) 1-15.
-
(2000)
J. Mol. Struct.
, vol.552
, pp. 1-15
-
-
Gilli, G.1
Gilli, P.2
-
30
-
-
18444383200
-
X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the school of agricultural sciences in Milano
-
Demartin, F.; Filippini, G.; Gavezzotti, A.; Rizzato, S.: X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano. Acta Crystallogr. B60 (2004) 609-620.
-
(2004)
Acta Crystallogr.
, vol.B60
, pp. 609-620
-
-
Demartin, F.1
Filippini, G.2
Gavezzotti, A.3
Rizzato, S.4
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