SCOPUS 정보 검색 플랫폼

Volumn 15, Issue 17, 2013, Pages 6467-6474

Prediction of 1-octanol-water and air-water partition coefficients for nitro-aromatic compounds from molecular dynamics simulations

(3) Bhatnagar, Navendu a Kamath, Ganesh b Potoff, Jeffrey J a

a Wayne State University (United States)

b UNIVERSITY OF MISSOURI (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NITRO DERIVATIVE; OCTANOL; WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS;

1-OCTANOL; MOLECULAR DYNAMICS SIMULATION; NITRO COMPOUNDS; WATER;

EID: 84875836846 PISSN: 14639076 EISSN: None Source Type: Journal
DOI: 10.1039/c3cp44284e Document Type: Article

Times cited : (27)

References (60)

1
- 0004156568
- D. C. Leggett J. Chromatogr., A 1977 133 83 90
- (1977) J. Chromatogr., A , vol.133 , pp. 83-90
- Leggett, D.C.¹

2
- 0037554602
- P. A. Pella J. Chem. Thermodyn. 1977 9 301 305
- (1977) J. Chem. Thermodyn. , vol.9 , pp. 301-305
- Pella, P.A.¹

3
- 0001486797
- B. C. Dionne D. P. Roundbehler E. K. Achter J. R. Hobbs D. H. Fine J. Energ. Mater. 1986 4 447 472
- (1986) J. Energ. Mater. , vol.4 , pp. 447-472
- Dionne, B.C.¹ Roundbehler, D.P.² Achter, E.K.³ Hobbs, J.R.⁴ Fine, D.H.⁵

4
- 37049103334
- R. B. Cundall T. F. Palmer C. E. C. Wood J. Chem. Soc., Faraday Trans. 1978 71 1339 1345
- (1978) J. Chem. Soc., Faraday Trans. , vol.71 , pp. 1339-1345
- Cundall, R.B.¹ Palmer, T.F.² Wood, C.E.C.³

5
- 0000977341
- C. Lenchitz R. W. Velicky J. Chem. Eng. Data 1970 15 401 403
- (1970) J. Chem. Eng. Data , vol.15 , pp. 401-403
- Lenchitz, C.¹ Velicky, R.W.²

6
- 34249834652
- D. C. Leggett P. H. Miyares T. F. Jenkins J. Solution Chem. 1992 21 105 108
- (1992) J. Solution Chem. , vol.21 , pp. 105-108
- Leggett, D.C.¹ Miyares, P.H.² Jenkins, T.F.³

7
- 0035273160
- J. M. Phelan J. L. Barnett J. Chem. Eng. Data 2001 46 375 376
- (2001) J. Chem. Eng. Data , vol.46 , pp. 375-376
- Phelan, J.M.¹ Barnett, J.L.²

8
- 33645510091
- D. J. L. Prak D. W. O'Sullivan J. Chem. Eng. Data 2006 51 448 450
- (2006) J. Chem. Eng. Data , vol.51 , pp. 448-450
- Prak, D.J.L.¹ O'Sullivan, D.W.²

9
- 0001069473
- J. M. Rosen C. Dickinso J. Chem. Eng. Data 1969 14 120 124
- (1969) J. Chem. Eng. Data , vol.14 , pp. 120-124
- Rosen, J.M.¹ Dickinso, C.²

10
- 84857252800
- H. Ostmark S. Wallin H. G. Ang Propellants, Explos., Pyrotech. 2012 37 12 23
- (2012) Propellants, Explos., Pyrotech. , vol.37 , pp. 12-23
- Ostmark, H.¹ Wallin, S.² Ang, H.G.³

11
- 0030180475
- K. S. Ro A. Venugopal D. D. Adrian D. Constant K. Qaisi K. T. Valsaraj L. J. Thibodeaux D. Roy J. Chem. Eng. Data 1996 41 758 761
- (1996) J. Chem. Eng. Data , vol.41 , pp. 758-761
- Ro, K.S.¹ Venugopal, A.² Adrian, D.D.³ Constant, D.⁴ Qaisi, K.⁵ Valsaraj, K.T.⁶ Thibodeaux, L.J.⁷ Roy, D.⁸

12
- 51949113453
- V. M. Boddu K. Abburi S. W. Maloney R. Damavarapu J. Chem. Eng. Data 2008 53 1120 1125
- (2008) J. Chem. Eng. Data , vol.53 , pp. 1120-1125
- Boddu, V.M.¹ Abburi, K.² Maloney, S.W.³ Damavarapu, R.⁴

13
- 42749091686
- V. M. Boddu K. Abburi S. W. Maloney R. Damavarapu J. Hazard. Mater. 2008 155 288 294
- (2008) J. Hazard. Mater. , vol.155 , pp. 288-294
- Boddu, V.M.¹ Abburi, K.² Maloney, S.W.³ Damavarapu, R.⁴

14
- 0000055756
- B. Beck A. Breindl T. Clark J. Chem. Inf. Comput. Sci. 2000 40 1046 1051
- (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 1046-1051
- Beck, B.¹ Breindl, A.² Clark, T.³

15
- 8544232743
- P. R. Duchowicz E. A. Castro A. A. Toropov I. V. Nesterov O. M. Nabiev Mol. Diversity 2004 8 325 330
- (2004) Mol. Diversity , vol.8 , pp. 325-330
- Duchowicz, P.R.¹ Castro, E.A.² Toropov, A.A.³ Nesterov, I.V.⁴ Nabiev, O.M.⁵

16
- 0036972968
- J. Dyekjaer K. Rasmussen S. Jonsdottir J. Mol. Model. 2002 8 277 289
- (2002) J. Mol. Model. , vol.8 , pp. 277-289
- Dyekjaer, J.¹ Rasmussen, K.² Jonsdottir, S.³

17
- 17044455173
- D. Eros G. Keri I. Kovesdi C. Szantai-Kis G. Meszaros L. Orfi Mini-Rev. Med. Chem. 2004 4 167 177
- (2004) Mini-Rev. Med. Chem. , vol.4 , pp. 167-177
- Eros, D.¹ Keri, G.² Kovesdi, I.³ Szantai-Kis, C.⁴ Meszaros, G.⁵ Orfi, L.⁶

18
- 37749028133
- S. H. Hilal A. N. Saravanaraj T. Whiteside L. A. Carreira J. Comput.-Aided Mol. Des. 2007 21 693 708
- (2007) J. Comput.-Aided Mol. Des. , vol.21 , pp. 693-708
- Hilal, S.H.¹ Saravanaraj, A.N.² Whiteside, T.³ Carreira, L.A.⁴

19
- 8644230590
- (EPA/600/R-03/030 March 2003), National Exposure Research Laboratory, Office of Research and Development, US Environmental Protection Agency, Research Triangle Park, 2003
- S. H. Hilal and S. W. Karickhoff, Prediction of Chemical Reactivity Parameters and Physical Properties of Organic Compounds from Molecular Structure using SPARC (EPA/600/R-03/030 March 2003), National Exposure Research Laboratory, Office of Research and Development, US Environmental Protection Agency, Research Triangle Park, 2003
- Prediction of Chemical Reactivity Parameters and Physical Properties of Organic Compounds from Molecular Structure using SPARC
- Hilal, S.H.¹ Karickhoff, S.W.²

20
- 84875826363
- S. H. Hilal L. A. Carreira S. W. Karickhoff Abstr. Paper Am. Chem. Soc. 1994 208 189-COMP
- (1994) Abstr. Paper Am. Chem. Soc. , vol.208
- Hilal, S.H.¹ Carreira, L.A.² Karickhoff, S.W.³

21
- 20844453232
- A. M. Doweyko J. Comput.-Aided Mol. Des. 2004 18 587 596
- (2004) J. Comput.-Aided Mol. Des. , vol.18 , pp. 587-596
- Doweyko, A.M.¹

22
- 39449138204
- L. D. Hughes D. S. Palmer F. Nigsch J. B. Mitchell J. Chem. Inf. Model. 2008 48 220 232
- (2008) J. Chem. Inf. Model. , vol.48 , pp. 220-232
- Hughes, L.D.¹ Palmer, D.S.² Nigsch, F.³ Mitchell, J.B.⁴

23
- 84863693881
- Minneapolis, MN, 2011
- S. Chakka, C. Costales-Nieves, V. Boddu and R. Damavarapu, in AICHE Annual Meeting, Minneapolis, MN, 2011
- AICHE Annual Meeting
- Chakka, S.¹ Costales-Nieves, C.² Boddu, V.³ Damavarapu, R.⁴

24
- 84860624605
- N. M. Garrido I. G. Economou A. J. Queimada M. Jorge E. A. Macedo AIChE J. 2012 58 1929 1938
- (2012) AIChE J. , vol.58 , pp. 1929-1938
- Garrido, N.M.¹ Economou, I.G.² Queimada, A.J.³ Jorge, M.⁴ MacEdo, E.A.⁵

25
- 79955597262
- N. M. Garrido M. Jorge A. J. Queimada E. A. Macedo I. G. Economou Phys. Chem. Chem. Phys. 2011 13 9155 9164
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 9155-9164
- Garrido, N.M.¹ Jorge, M.² Queimada, A.J.³ MacEdo, E.A.⁴ Economou, I.G.⁵

26
- 84961979135
- N. M. Garrido A. J. Queimada M. Jorge E. A. Macedo I. G. Economou J. Chem. Theory Comput. 2009 5 2436 2446
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 2436-2446
- Garrido, N.M.¹ Queimada, A.J.² Jorge, M.³ MacEdo, E.A.⁴ Economou, I.G.⁵

27
- 80053240061
- N. M. Garrido M. Jorge A. J. Queimada J. R. B. Gomes I. G. Economou E. A. Macedo Phys. Chem. Chem. Phys. 2011 13 17384 17394
- (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 17384-17394
- Garrido, N.M.¹ Jorge, M.² Queimada, A.J.³ Gomes, J.R.B.⁴ Economou, I.G.⁵ MacEdo, E.A.⁶

28
- 84860139414
- A. Ahmed S. I. Sandler J. Chem. Phys. 2012 136 154505
- (2012) J. Chem. Phys. , vol.136 , pp. 154505
- Ahmed, A.¹ Sandler, S.I.²

29
- 0034641331
- B. Chen J. I. Siepmann J. Am. Chem. Soc. 2000 122 6464 6467
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 6464-6467
- Chen, B.¹ Siepmann, J.I.²

30
- 84863705799
- N. Bhatnagar G. Kamath I. Chelst J. J. Potoff J. Chem. Phys. 2012 137 014502
- (2012) J. Chem. Phys. , vol.137 , pp. 014502
- Bhatnagar, N.¹ Kamath, G.² Chelst, I.³ Potoff, J.J.⁴

31
- 84858429410
- G. Kamath N. Bhatnagar G. A. Baker S. N. Baker J. J. Potoff Phys. Chem. Chem. Phys. 2012 14 4339 4342
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 4339-4342
- Kamath, G.¹ Bhatnagar, N.² Baker, G.A.³ Baker, S.N.⁴ Potoff, J.J.⁵

32
- 7044260905
- W. L. Jorgensen J. P. Ulmschneider J. Tirado-Rives J. Phys. Chem. B 2004 108 16264 16270
- (2004) J. Phys. Chem. B , vol.108 , pp. 16264-16270
- Jorgensen, W.L.¹ Ulmschneider, J.P.² Tirado-Rives, J.³

33
- 3142707941
- M. Udier-Blagovic P. M. De Tirado S. A. Pearlman W. L. Jorgensen J. Comput. Chem. 2004 25 1322 1332
- (2004) J. Comput. Chem. , vol.25 , pp. 1322-1332
- Udier-Blagovic, M.¹ De Tirado, P.M.² Pearlman, S.A.³ Jorgensen, W.L.⁴

34
- 0001061046
- M. G. Martin J. I. Siepmann J. Phys. Chem. B 1998 102 2569 2577
- (1998) J. Phys. Chem. B , vol.102 , pp. 2569-2577
- Martin, M.G.¹ Siepmann, J.I.²

35
- 0034710408
- C. D. Wick M. G. Martin J. I. Siepmann J. Phys. Chem. B 2000 104 8008 8016
- (2000) J. Phys. Chem. B , vol.104 , pp. 8008-8016
- Wick, C.D.¹ Martin, M.G.² Siepmann, J.I.³

36
- 27144459049
- C. D. Wick J. M. Stubbs N. Rai J. I. Siepmann J. Phys. Chem. B 2005 109 18974 18982
- (2005) J. Phys. Chem. B , vol.109 , pp. 18974-18982
- Wick, C.D.¹ Stubbs, J.M.² Rai, N.³ Siepmann, J.I.⁴

37
- 9144220288
- J. M. Stubbs J. J. Potoff J. I. Siepmann J. Phys. Chem. B 2004 108 17596 17605
- (2004) J. Phys. Chem. B , vol.108 , pp. 17596-17605
- Stubbs, J.M.¹ Potoff, J.J.² Siepmann, J.I.³

38
- 34848823435
- N. Rai J. I. Siepmann J. Phys. Chem. B 2007 111 10790 10799
- (2007) J. Phys. Chem. B , vol.111 , pp. 10790-10799
- Rai, N.¹ Siepmann, J.I.²

39
- 30544440279
- N. Lubna G. Kamath J. J. Potoff N. Rai J. I. Siepmann J. Phys. Chem. B 2005 109 24100 24107
- (2005) J. Phys. Chem. B , vol.109 , pp. 24100-24107
- Lubna, N.¹ Kamath, G.² Potoff, J.J.³ Rai, N.⁴ Siepmann, J.I.⁵

40
- 67651208558
- N. Sokkalingam G. Kamath M. Coscione J. J. Potoff J. Phys. Chem. B 2009 113 10292 10297
- (2009) J. Phys. Chem. B , vol.113 , pp. 10292-10297
- Sokkalingam, N.¹ Kamath, G.² Coscione, M.³ Potoff, J.J.⁴

41
- 79955497568
- M. H. Ketko G. Kamath J. J. Potoff J. Phys. Chem. B 2011 115 4949 4954
- (2011) J. Phys. Chem. B , vol.115 , pp. 4949-4954
- Ketko, M.H.¹ Kamath, G.² Potoff, J.J.³

43
- 25644439980
- D. J. Price C. L. Brooks J. Comput. Chem. 2005 26 1529 1541
- (2005) J. Comput. Chem. , vol.26 , pp. 1529-1541
- Price, D.J.¹ Brooks, C.L.²

44
- 0011965942
- W. J. Pietro M. M. Francl W. J. Hehre D. J. Defrees J. A. Pople J. S. Binkley J. Am. Chem. Soc. 1982 104 5039 5048
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 5039-5048
- Pietro, W.J.¹ Francl, M.M.² Hehre, W.J.³ Defrees, D.J.⁴ Pople, J.A.⁵ Binkley, J.S.⁶

45
- 33645949559
- M. M. Francl W. J. Pietro W. J. Hehre J. S. Binkley M. S. Gordon D. J. Defrees J. A. Pople J. Chem. Phys. 1982 77 3654 3665
- (1982) J. Chem. Phys. , vol.77 , pp. 3654-3665
- Francl, M.M.¹ Pietro, W.J.² Hehre, W.J.³ Binkley, J.S.⁴ Gordon, M.S.⁵ Defrees, D.J.⁶ Pople, J.A.⁷

46
- 0035935802
- E. Darve A. Pohorille J. Chem. Phys. 2001 115 9169 9183
- (2001) J. Chem. Phys. , vol.115 , pp. 9169-9183
- Darve, E.¹ Pohorille, A.²

47
- 0038412705
- E. Darve M. A. Wilson A. Pohorille Mol. Simul. 2002 28 113 144
- (2002) Mol. Simul. , vol.28 , pp. 113-144
- Darve, E.¹ Wilson, M.A.² Pohorille, A.³

48
- 4344660645
- J. Henin C. Chipot J. Chem. Phys. 2004 121 2904 2914
- (2004) J. Chem. Phys. , vol.121 , pp. 2904-2914
- Henin, J.¹ Chipot, C.²

49
- 1642617408
- D. Rodriguez-Gomez E. Darve A. Pohorille J. Chem. Phys. 2004 120 3563 3578
- (2004) J. Chem. Phys. , vol.120 , pp. 3563-3578
- Rodriguez-Gomez, D.¹ Darve, E.² Pohorille, A.³

50
- 77950102787
- J. Henin G. Fiorin C. Chipot M. L. Klein J. Chem. Theory Comput. 2010 6 35 47
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 35-47
- Henin, J.¹ Fiorin, G.² Chipot, C.³ Klein, M.L.⁴

51
- 0037134595
- B. Chen J. J. Potoff J. I. Siepmann J. Phys. Chem. B 2001 105 3093 3104
- (2001) J. Phys. Chem. B , vol.105 , pp. 3093-3104
- Chen, B.¹ Potoff, J.J.² Siepmann, J.I.³

52
- 1242346370
- H. J. C. Berendsen J. R. Grigera T. P. Straatsma J. Phys. Chem. 1987 91 6269 6271
- (1987) J. Phys. Chem. , vol.91 , pp. 6269-6271
- Berendsen, H.J.C.¹ Grigera, J.R.² Straatsma, T.P.³

53
- 0030902946
- Y. H. Zhao X. Yuan G. D. Ji L. X. Sheng L. S. Wang Chemosphere 1997 34 1837 1844
- (1997) Chemosphere , vol.34 , pp. 1837-1844
- Zhao, Y.H.¹ Yuan, X.² Ji, G.D.³ Sheng, L.X.⁴ Wang, L.S.⁵

54
- 0033232050
- J. Altschuh R. Bruggemann H. Santl G. Eichinger O. G. Piringer Chemosphere 1999 39 1871 1887
- (1999) Chemosphere , vol.39 , pp. 1871-1887
- Altschuh, J.¹ Bruggemann, R.² Santl, H.³ Eichinger, G.⁴ Piringer, O.G.⁵

55
- 27344436659
- J. C. Phillips R. Braun W. Wang J. Gumbart E. Tajkhorshid E. Villa C. Chipot R. D. Skeel L. Kale K. Schulten J. Comput. Chem. 2005 26 1781 1802
- (2005) J. Comput. Chem. , vol.26 , 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

56
- 69949118458
- L. Martinez R. Andrade E. G. Birgin J. M. Martinez J. Comput. Chem. 2009 30 2157 2164
- (2009) J. Comput. Chem. , vol.30 , pp. 2157-2164
- Martinez, L.¹ Andrade, R.² Birgin, E.G.³ Martinez, J.M.⁴

57
- 36449007836
- S. E. Feller Y. H. Zhang R. W. Pastor B. R. Brooks J. Chem. Phys. 1995 103 4613 4621
- (1995) J. Chem. Phys. , vol.103 , pp. 4613-4621
- Feller, S.E.¹ Zhang, Y.H.² Pastor, R.W.³ Brooks, B.R.⁴

58
- 33846823909
- T. Darden D. York L. Pedersen J. Chem. Phys. 1993 98 10089 10092
- (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
- Darden, T.¹ York, D.² Pedersen, L.³

59
- 0029878720
- W. Humphrey A. Dalke K. Schulten J. Mol. Graphics Modell. 1996 14 33 38
- (1996) J. Mol. Graphics Modell. , vol.14 , pp. 33-38
- Humphrey, W.¹ Dalke, A.² Schulten, K.³

60
- 38649131774
- R. K. Toghiani H. Toghiani S. W. Maloney V. M. Boddu Fluid Phase Equilibr. 2008 264 86 92
- (2008) Fluid Phase Equilibr. , vol.264 , pp. 86-92
- Toghiani, R.K.¹ Toghiani, H.² Maloney, S.W.³ Boddu, V.M.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.