Computational studies of crystal structure and bonding

Topics in Current Chemistry

Volumn 315, Issue , 2012, Pages 1-32

  Gavezzotti, Angelo ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

Crystallographic computing; Intermolecular energies; Organic crystals

Indexed keywords

ORGANIC COMPOUND;

BIOLOGY; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; KINETICS; METHODOLOGY; MOLECULAR DYNAMICS; PHASE TRANSITION; QUANTUM THEORY; REVIEW; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CRYSTALLIZATION; CRYSTALLOGRAPHY, X-RAY; KINETICS; MOLECULAR DYNAMICS SIMULATION; ORGANIC CHEMICALS; PHASE TRANSITION; QUANTUM THEORY; THERMODYNAMICS;

EID: 84856160959     PISSN: 03401022     EISSN: None     Source Type: Book Series    
DOI: 10.1007/128_2011_131     Document Type: Review

References (64)

1. Von Laue M (1915) Concerning the detection of X-ray interferences, Nobel Lecture (see http//nobelprize.org/nobel-prizes/physics/laureates/1914/)
2. Sayre D (1952) Acta Cryst 5:60
3. Karle J, Hauptman H (1950) Acta Cryst 3:181
4. Altomare A, Burla MC, Camalli M, Cascarano G, Giacovazzo C, Guagliardi A, Moliterni AGG, Polidori G, Spagna R (1999) J Appl Cryst 32:115
5. Betteridge PW, Carruthers JR, Cooper RI, Prout K, Watkin DJ (2003) J Appl Cryst 36:1487
6. Sheldrick GM (2008) Acta Cryst A64:112
7. Sasak D, McCusker LB, Zandomeneghi G, Meier BH, Blaser D, Boese R, Schweizer WB, Gilmour R, Dunitz JD (2010) Angew Chem Int Ed 49:4503
8. Harris KDM, Cheung EY (2004) Chem Soc Rev 33:526
9. Dunitz JD (1995) X-ray analysis and the structure of organic molecules. Verlag Helevetica Chimica Acta, Basel
10. Glusker JP, Trueblood KN (1985) Crystal structure analysis, a primer. Oxford University Press, Oxford
11. Gavezzotti A (2007) Molecular aggregation. Oxford University Press, Oxford, Chapter 5
12. Spek AL (2009) Acta Cryst D65:148
13. Harrison WTA, Simpson J, Weil M (2010) Acta Cryst E66:e1
14. Oszlanyi G, Süto A (2008) Acta Cryst A64:123
15. Fuller AL, Scott-Hayward LAS, Li Y, Bühl M, Slawin AM, Woollins JD (2010) J Am Chem Soc 132:5799
16. Bond AD, Boese R, Desiraju G (2007) Angew Chem Int Ed 46:618
17. Allen FH (2002) Acta Cryst B58:380
18. The Worldwide Protein Databank: Berman HM, Henrick K, Nakamura H (2003) Nat Struct Biol 10:980. http://www.wwpdb.org/
19. ICSD, Inorganic Crystal Structure Database: Belsky A, Hellenbrandt M, Karen VL, Luksch P (2002) Acta Cryst B58:364. http://www.fiz-karlsruhe.de/icsd. html
20. Gavezzotti A (2008) CrystEngComm 10:389
21. Orpen AG, Brammer L, Allen FH, Kennard O, Watson DG, Taylor R (1994) In: Bürgi H-B, Dunitz JD (eds) Structure correlation. VCH, Weinheim, Appendix A
22. D'Oria E, Novoa JJ (2004) CrystEngComm 6:367
23. Gavezzotti A (2010) J Appl Cryst 43:429
24. Baburin IA, Blatov VA, Carlucci L, Ciani G, Proserpio DM (2008) CrystEngComm 10:1822
25. Gelbrich T, Hursthouse MB (2005) CrystEngComm 7:324
26. deGelder R (2008) IUCr Commission on Crystallographic Computing Newsletter N.7 (see at: http://www.iucr.org/resources/commission/ crystallographic-computing/newsletters/7)
27. Volkov A, Koritsanszky TS, Coppens P (2004) Chem Phys Lett 391:170
28. Tsirelson VG, Shishkina AV, Stash AI, Parsons S (2009) Acta Cryst B65:647
29. Leconte C, Espinosa E (2009) Angew Chem Int Ed 48:3838
30. Destro R, Soave R, Barzaghi M (2008) J Phys Chem B112:5163
31. Dunitz JD, Gavezzotti A (2005) Angew Chem Int Ed 44:1766
32. Matta CF, Hernandez-Trujillo J, Tang TH, Bader RFW (2003) Chem Eur J 9:1940
33. Xue C, Popelier PLA (2009) J Phys Chem 113:3245
34. Pitonak M, Hesselmann A (2010) J Chem Theory Comput 6:168
35. Kannemann FO, Becke AD (2010) J Chem Theory Comput 6:1081
36. Goerigk L, Grimme S (2010) J Chem Theory Comput 6:107
37. Jurecka P, Sponer J, Cerny J, Hobza P (2006) Phys Chem Chem Phys 8:1985
38. Riley KE, Pitonak M, Cerny J, Hobza P (2010) J Chem Theory Comput 6:66
39. Volkov A, King HF, Coppens P (2006) J Chem Theory Comput 2:81
40. Ringer AL, Sherrill CD (2008) Chem Eur J 14:2542
41. Dunitz JD, Schweizer WB (2007) CrystEngComm 9:266
42. Dyakonenko V, Maleev AV, Zbruyev AI, Chebanov VA, Desenko SM, Shishkin OV (2010) CrystEngComm 12:1816
43. Dovesi R, Civalleri B, Orlando R, Roetti C, Saunders VR (2005) Ab initio quantum simulation in solid state chemistry. In: Lipkowitz KB, Larter R, Cundari TR (eds) Reviews in computational chemistry, vol 21, chap 1. Wiley-VCH, Weinheim
44. Dalhus B, Görbitz CH (2004) J Mol Struct 675:47
45. Zhao Y, Truhlar DG (2005) J Chem Theory Comput 1:415
46. Civalleri B, Zicovich-Wilson CM, Valenzano L, Ugliengo P (2008) CrystEngComm 10:405
47. van de Streek J, Neumann MA (2010) Acta Cryst B66:544
48. Quiñonero D, Frontera A, Deyà PM (2008) ChemPhysChem 9:397
49. Stone AJ (1996) The theory of intermolecular forces. Clarendon, Oxford, Chapter 7
50. Podeszwa R, Szalewicz K (2005) Chem Phys Lett 412:488
51. Gavezzotti A (2008) Mol Phys 106:1473
52. Maschio L, Civalleri B, Ugliengo P, Gavezzotti A (2011) Manuscript in preparation
53. Sherrill CD, Sumpter BG, Sinnokrot MO, Marshall MS, Hohenstein EG, Walker RC, Gould IR (2009) J Comp Chem 30:2187
54. Gavezzotti A (2010) Acta Cryst B66:396
55. Lommerse JPM, Motherwell WDS, Ammon HL, Dunitz JD, Gavezzotti A, Hofmann DWM, Leusen FJJ, Mooij WTM, Price SL, Schweizer B, Schmidt MU, van Eijck BP, Verwer P, Williams DE (2000) Acta Cryst B56:697
56. Neumann MA, Leusen FJJ, Kendrick J (2008) Angew Chem Int Ed 47:2427
57. Van Gunsteren WF, Berendsen HJC (1990) Angew Chem Int Ed 29:992
58. Brukhno AV, Anwar J, Davidchack R, Handel R (2008) J Phys Condens Matter 20:494243
59. Gavezzotti A (1999) Chem Eur J 5:567
60. Erdemir D, Lee AY, Myerson AS (2009) Acc Chem Res 42:621
61. Anwar J, Tuble SC, Kendrick J (2006) J Am Chem Soc 129:2542
62. Gavezzotti A (2011) CrystEngComm Advance Article DOI 10.1039/c1ce05106g
63. Gavezzotti A (2011) New J Chem Advance Article DOI 10.1039/c0nj00982b
64. Nemkevich A, Bürgi HB, Spackman MA, Corry B (2010) Phys Chem Chem Phys 12:14916