SCOPUS 정보 검색 플랫폼

Physical Chemistry Chemical Physics

Volumn 13, Issue 22, 2011, Pages 10577-10583

Modelling molecule-surface interactions - An automated quantum-classical approach using a genetic algorithm

(3) Herbers, Claudia R a Johnston, Karen b Van Der Vegt, Nico F A a

a DARMSTADT UNIVERSITY OF TECHNOLOGY (Germany)

b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

WATER; ZINC OXIDE;

ALGORITHM; ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; WATER; ZINC OXIDE;

EID: 79959746769 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c0cp02889d Document Type: Article

Times cited : (14)

References (39)

1
- 27944448477
- Springer-Verlag, Berlin
- K. Wandelt and S. Thurgate, Solid-liquid interfaces: Macroscopic phenomena - microscopic understanding, Springer-Verlag, Berlin, 2003
- (2003) Solid-liquid Interfaces: Macroscopic Phenomena - Microscopic Understanding
- Wandelt, K.¹ Thurgate, S.²

2
- 0003871058
- Oxford
- S. Mann, Biomineralization, Principles and Concepts in Bioinorganic Materials Chemistry, Oxford, 2001
- (2001) Biomineralization, Principles and Concepts in Bioinorganic Materials Chemistry
- Mann, S.¹

3
- 33847318838
- D. K. Chattopadhyay K. V. S. N. Raju Prog. Polym. Sci. 2007 32 352 418
- (2007) Prog. Polym. Sci. , vol.32 , pp. 352-418
- Chattopadhyay, D.K.¹ Raju, K.V.S.N.²

4
- 77955168911
- E. Rauls S. Blankenburg W. G. Schmidt Phys. Rev. B 2010 81 125401
- (2010) Phys. Rev. B , vol.81 , pp. 125401
- Rauls, E.¹ Blankenburg, S.² Schmidt, W.G.³

5
- 77953683603
- L. Pastewka S. Moser M. Moseler Tribol. Lett. 2010 39 49 61
- (2010) Tribol. Lett. , vol.39 , pp. 49-61
- Pastewka, L.¹ Moser, S.² Moseler, M.³

6
- 33644885266
- J. H. Harding D. M. Duffy J. Mater. Chem. 2006 16 1105 1112
- (2006) J. Mater. Chem. , vol.16 , pp. 1105-1112
- Harding, J.H.¹ Duffy, D.M.²

7
- 0037400556
- G. Voskerician M. S. Shive R. S. Shawgo H. von Recum J. M. Anderson M. J. Cima R. Langer Biomaterials 2003 24 1959
- (2003) Biomaterials , vol.24 , pp. 1959
- Voskerician, G.¹ Shive, M.S.² Shawgo, R.S.³ Von Recum, H.⁴ Anderson, J.M.⁵ Cima, M.J.⁶ Langer, R.⁷

8
- 0001674408
- G. Grundmeier W. Schmidt M. Stratmann Electrochim. Acta 2000 45 2515 2533
- (2000) Electrochim. Acta , vol.45 , pp. 2515-2533
- Grundmeier, G.¹ Schmidt, W.² Stratmann, M.³

9
- 77950684157
- A. A. Skelton T. Liang T. R. Walsh ACS Appl. Mater. Interfaces 2009 1 1482 1491
- (2009) ACS Appl. Mater. Interfaces , vol.1 , pp. 1482-1491
- Skelton, A.A.¹ Liang, T.² Walsh, T.R.³

10
- 68549098140
- D. Bonn J. Eggers J. Indekeu J. Meunier E. Rolley Rev. Mod. Phys. 2009 81 739 805
- (2009) Rev. Mod. Phys. , vol.81 , pp. 739-805
- Bonn, D.¹ Eggers, J.² Indekeu, J.³ Meunier, J.⁴ Rolley, E.⁵

11
- 71749085441
- D. J. Cole M. C. Payne L. C. Ciacchi Phys. Chem. Chem. Phys. 2009 11 11395 11399
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 11395-11399
- Cole, D.J.¹ Payne, M.C.² Ciacchi, L.C.³

12
- 0009717423
- M. I. McCarthy G. K. Schenter C. A. Scamehorn J. B. Nicholas J. Phys. Chem. 1996 100 16989 16995
- (1996) J. Phys. Chem. , vol.100 , pp. 16989-16995
- McCarthy, M.I.¹ Schenter, G.K.² Scamehorn, C.A.³ Nicholas, J.B.⁴

13
- 0242323676
- A. V. Bandura J. D. Kubicki J. Phys. Chem. B 2003 107 11072 11081
- (2003) J. Phys. Chem. B , vol.107 , pp. 11072-11081
- Bandura, A.V.¹ Kubicki, J.D.²

14
- 0037037945
- L. Delle Site C. F. Abrams A. Alavi K. Kremer Phys. Rev. Lett. 2002 89 156103
- (2002) Phys. Rev. Lett. , vol.89 , pp. 156103
- Delle Site, L.¹ Abrams, C.F.² Alavi, A.³ Kremer, K.⁴

15
- 24944500778
- P. Schravendijk N. F. A. van der Vegt L. Delle Site K. Kremer ChemPhysChem 2005 6 1866 1871
- (2005) ChemPhysChem , vol.6 , pp. 1866-1871
- Schravendijk, P.¹ Van Der Vegt, N.F.A.² Delle Site, L.³ Kremer, K.⁴

16
- 34248653737
- P. Schravendijk L. M. Ghiringhelli L. Delle Site N. F. A. van der Vegt J. Phys. Chem. C 2007 111 2631 2642
- (2007) J. Phys. Chem. C , vol.111 , pp. 2631-2642
- Schravendijk, P.¹ Ghiringhelli, L.M.² Delle Site, L.³ Van Der Vegt, N.F.A.⁴

17
- 53549123870
- L. M. Ghiringhelli B. Hess N. F. A. van der Vegt L. Delle Site J. Am. Chem. Soc. 2008 130 13460 13464
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 13460-13464
- Ghiringhelli, L.M.¹ Hess, B.² Van Der Vegt, N.F.A.³ Delle Site, L.⁴

18
- 36549066567
- D. J. Cole M. C. Payne G. Csanyi S. M. S. L. C. Ciacchi J. Chem. Phys. 2007 127 204704
- (2007) J. Chem. Phys. , vol.127 , pp. 204704
- Cole, D.J.¹ Payne, M.C.² Csanyi, G.³ Ciacchi, S.M.S.L.C.⁴

19
- 73849103999
- T. G. A. Youngs D. Weber L. F. Gladden C. Hardacre J. Phys. Chem. C 2009 113 21342 21352
- (2009) J. Phys. Chem. C , vol.113 , pp. 21342-21352
- Youngs, T.G.A.¹ Weber, D.² Gladden, L.F.³ Hardacre, C.⁴

20
- 79951502137
- J. Schneider L. C. Ciacchi J. Chem. Theory Comput. 2011 7 473 484
- (2011) J. Chem. Theory Comput. , vol.7 , pp. 473-484
- Schneider, J.¹ Ciacchi, L.C.²

21
- 0003722376
- Addison-Wesley Professional
- D. E. Goldberg, Genetic Algorithms in Search, Optimization and Machine Learning, Addison-Wesley Professional, 1989
- (1989) Genetic Algorithms in Search, Optimization and Machine Learning
- Goldberg, D.E.¹

22
- 33748616559
- J. D. Gale J. Chem. Soc., Faraday Trans. 1997 93 629
- (1997) J. Chem. Soc., Faraday Trans. , vol.93 , pp. 629
- Gale, J.D.¹

23
- 0037196275
- T. Strassner M. Busold A. H. Wolfgang J. Comput. Chem. 2002 23 282 290
- (2002) J. Comput. Chem. , vol.23 , pp. 282-290
- Strassner, T.¹ Busold, M.² Wolfgang, A.H.³

24
- 68849130580
- M. Valtiner M. Todorova G. Grundmeier J. Neugebauer Phys. Rev. Lett. 2009 103 065502
- (2009) Phys. Rev. Lett. , vol.103 , pp. 065502
- Valtiner, M.¹ Todorova, M.² Grundmeier, G.³ Neugebauer, J.⁴

25
- 4243943295
- J. P. Perdew K. Burke M. Ernzerhof Phys. Rev. Lett. 1996 77 3865
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

26
- 25744460922
- P. E. Bloechl Phys. Rev. B: Condens. Matter 1994 24 17953
- (1994) Phys. Rev. B: Condens. Matter , vol.24 , pp. 17953
- Bloechl, P.E.¹

27
- 0011236321
- G. Kresse J. Joubert Phys. Rev. B: Condens. Matter 1999 3 1758
- (1999) Phys. Rev. B: Condens. Matter , vol.3 , pp. 1758
- Kresse, G.¹ Joubert, J.²

28
- 0030190741
- G. Kresse J. Fuerthmueller Comput. Mater. Sci. 1996 6 15
- (1996) Comput. Mater. Sci. , vol.6 , pp. 15
- Kresse, G.¹ Fuerthmueller, J.²

29
- 2442537377
- G. Kresse J. Fuerthmueller Phys. Rev. B: Condens. Matter 1996 54 11169
- (1996) Phys. Rev. B: Condens. Matter , vol.54 , pp. 11169
- Kresse, G.¹ Fuerthmueller, J.²

30
- 79959768455
- manuscript in preparation
- A. V. Berezkin, P. Schravendijk and P. U. Biedermann, manuscript in preparation
- Berezkin, A.V.¹ Schravendijk, P.² Biedermann, P.U.³

31
- 11644266970
- R. S. Mulliken J. Chem. Phys. 1955 23 1833 1840
- (1955) J. Chem. Phys. , vol.23 , pp. 1833-1840
- Mulliken, R.S.¹

32
- 0004055986
- Elsevier, Amsterdam
- I. G. Csizmadia, Theory and Practice of MO Calculations on Organic Molecules, Elsevier, Amsterdam, 1976
- (1976) Theory and Practice of MO Calculations on Organic Molecules
- Csizmadia, I.G.¹

33
- 0001118681
- F. M. Bickelhaupt N. J. R. van Eikema Hommes C. F. Guerra E. J. Baerends Organometallics 1996 15 2923 2931
- (1996) Organometallics , vol.15 , pp. 2923-2931
- Bickelhaupt, F.M.¹ Van Eikema Hommes, N.J.R.² Guerra, C.F.³ Baerends, E.J.⁴

34
- 33645338153
- M. Schiek K. Al-Shamery M. Kunat F. Traeger C. Wöll Phys. Chem. Chem. Phys. 2006 8 1505 1512
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1505-1512
- Schiek, M.¹ Al-Shamery, K.² Kunat, M.³ Traeger, F.⁴ Wöll, C.⁵

35
- 0029878720
- W. Humphrey A. Dalke K. Schulten J. Mol. Graphics 1996 14 33 38
- (1996) J. Mol. Graphics , vol.14 , pp. 33-38
- Humphrey, W.¹ Dalke, A.² Schulten, K.³

36
- 46249092554
- B. Hess C. Kutzner D. van der Spoel E. Lindahl J. Chem. Theory Comput. 2008 4 435 447
- (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
- Hess, B.¹ Kutzner, C.² Van Der Spoel, D.³ Lindahl, E.⁴

37
- 33645961739
- U. Essmann L. Perera M. L. Berkowitz T. Darden H. Lee L. G. Pedersen J. Chem. Phys. 1995 103 8577 8593
- (1995) J. Chem. Phys. , vol.103 , pp. 8577-8593
- Essmann, U.¹ Perera, L.² Berkowitz, M.L.³ Darden, T.⁴ Lee, H.⁵ Pedersen, L.G.⁶

38
- 0003633496
- D. Reidel Publishing Company, Dordrecht
- H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and J. Hermans, Interaction Models for Water in Relation to Protein Hydration, in Intermolecular Forces, D. Reidel Publishing Company, Dordrecht, 1081
- (1081) Interaction Models for Water in Relation to Protein Hydration, in Intermolecular Forces
- Berendsen, H.J.C.¹ Postma, J.P.M.² Van Gunsteren, W.F.³ Hermans, J.⁴

39
- 0029912748
- W. L. Jorgensen D. S. Maxwell J. Tirado-Rives J. Am. Chem. Soc. 1996 118 11225 11236
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225-11236
- Jorgensen, W.L.¹ Maxwell, D.S.² Tirado-Rives, J.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.