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Volumn 134, Issue 22, 2011, Pages

CO2 solvation free energy using quasi-chemical theory

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ASSOCIATION; EXPERIMENTAL MEASUREMENTS; FREE ENERGY COMPONENTS; GLOBAL CLIMATE CHANGES; HYDRATION FREE ENERGIES; KEY FACTORS; MOLECULAR PACKINGS; QUASI-CHEMICAL THEORY; SOLVATION FREE ENERGIES;

EID: 79959437610     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3598470     Document Type: Article
Times cited : (36)

References (61)
  • 2
    • 59749098980 scopus 로고    scopus 로고
    • 10.2113/gselements.4.5.305
    • E. H. Oelkers and D. R. Cole, Elements 4 (5), 305 (2008). 10.2113/gselements.4.5.305
    • (2008) Elements , vol.4 , Issue.5 , pp. 305
    • Oelkers, E.H.1    Cole, D.R.2
  • 6
    • 13444281787 scopus 로고
    • 10.1021/j100031a034
    • J. G. Harris and K. H. Yung, J. Phys. Chem. 99 (31), 12021 (1995). 10.1021/j100031a034
    • (1995) J. Phys. Chem. , vol.99 , Issue.31 , pp. 12021
    • Harris, J.G.1    Yung, K.H.2
  • 7
    • 22944464068 scopus 로고    scopus 로고
    • Dielectric constant and density dependence of the structure of supercritical carbon dioxide using a new modified empirical potential model: A Monte Carlo simulation study
    • DOI 10.1021/jp045741r
    • Y. Zhang, J. Yang, and Y.-X. Yu, J. Phys. Chem. B 109 (27), 13375 (2005). 10.1021/jp045741r (Pubitemid 41048747)
    • (2005) Journal of Physical Chemistry B , vol.109 , Issue.27 , pp. 13375-13382
    • Zhang, Y.1    Yang, J.2    Yu, Y.-X.3
  • 11
  • 17
    • 0000237881 scopus 로고    scopus 로고
    • Quasi-chemical theory and implicit solvent models for simulations
    • in (AIP, New York), Vol.
    • L. R. Pratt and S. B. Rempe, Quasi-chemical theory and implicit solvent models for simulations., in Simulation and Theory of Electrostatic Interactions in Solution (AIP, New York, 1999), Vol. 492, pp. 172-201.
    • (1999) Simulation and Theory of Electrostatic Interactions in Solution , vol.492 , pp. 172-201
    • Pratt, L.R.1    Rempe, S.B.2
  • 18
    • 0036400844 scopus 로고    scopus 로고
    • in, edited by D. R. George (Academic, New York), Vol.
    • M. E. Paulaitis and L. R. Pratt, in Advances in Protein Chemistry, edited by, D. R. George, (Academic, New York, 2002), Vol. 62, pp. 283-310.
    • (2002) Advances in Protein Chemistry , vol.62 , pp. 283-310
    • Paulaitis, M.E.1    Pratt, L.R.2
  • 22
    • 53449095986 scopus 로고    scopus 로고
    • 10.1063/1.2985613
    • D. M. Rogers and T. L. Beck, J. Chem. Phys. 129 (13), 134505 (2008). 10.1063/1.2985613
    • (2008) J. Chem. Phys. , vol.129 , Issue.13 , pp. 134505
    • Rogers, D.M.1    Beck, T.L.2
  • 23
    • 75749143892 scopus 로고    scopus 로고
    • 10.1063/1.3280816
    • D. M. Rogers and T. L. Beck, J. Chem. Phys. 132 (1), 014505 (2010). 10.1063/1.3280816
    • (2010) J. Chem. Phys. , vol.132 , Issue.1 , pp. 014505
    • Rogers, D.M.1    Beck, T.L.2
  • 29
    • 0035392380 scopus 로고    scopus 로고
    • + in liquid water
    • DOI 10.1016/S0378-3812(01)00426-5, PII S0378381201004265
    • S. B. Rempe and L. R. Pratt, Fluid Phase Equilib. 183, 12 (2001). 10.1016/S0378-3812(01)00426-5 (Pubitemid 32706554)
    • (2001) Fluid Phase Equilibria , vol.183-184 , pp. 121-132
    • Rempe, S.B.1    Pratt, L.R.2
  • 30
    • 34548262701 scopus 로고    scopus 로고
    • Tuning ion coordination architectures to enable selective partitioning
    • DOI 10.1529/biophysj.107.107482
    • S. Varma and S. B. Rempe, Biophys. J. 93 (4), 1093 (2007). 10.1529/biophysj.107.107482 (Pubitemid 47330890)
    • (2007) Biophysical Journal , vol.93 , Issue.4 , pp. 1093-1099
    • Varma, S.1    Rempe, S.B.2
  • 31
    • 56449119366 scopus 로고    scopus 로고
    • 10.1021/ja803575y
    • S. Varma and S. B. Rempe, J. Am. Chem. Soc. 130 (46), 15405 (2008). 10.1021/ja803575y
    • (2008) J. Am. Chem. Soc. , vol.130 , Issue.46 , pp. 15405
    • Varma, S.1    Rempe, S.B.2
  • 32
    • 38049095537 scopus 로고    scopus 로고
    • 10.1016/j.jmb.2007.11.059
    • S. Varma, D. Sabo, and S. B. Rempe, J. Mol. Biol. 376 (1), 13 (2008). 10.1016/j.jmb.2007.11.059
    • (2008) J. Mol. Biol. , vol.376 , Issue.1 , pp. 13
    • Varma, S.1    Sabo, D.2    Rempe, S.B.3
  • 33
    • 0141671993 scopus 로고    scopus 로고
    • Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory
    • DOI 10.1016/S0301-4622(03)00084-X
    • H. S. Ashbaugh, D. Asthagiri, L. R. Pratt, and S. B. Rempe, Biophys. Chem. 105 (2-3), 323 (2003). 10.1016/S0301-4622(03)00084-X (Pubitemid 37123069)
    • (2003) Biophysical Chemistry , vol.105 , Issue.2-3 , pp. 323-338
    • Ashbaugh, H.S.1    Asthagiri, D.2    Pratt, L.R.3    Rempe, S.B.4
  • 36
    • 79959416598 scopus 로고    scopus 로고
    • Probing the thermodynamics of competitive ion binding using minimum energy structures, (in print).
    • D. M. Rogers and S. B. Rempe, Probing the thermodynamics of competitive ion binding using minimum energy structures, J. Phys. Chem. B (in print).
    • J. Phys. Chem. B
    • Rogers, D.M.1    Rempe, S.B.2
  • 38
    • 0242364982 scopus 로고    scopus 로고
    • 10.1063/1.472068
    • G. Hummer and A. Szabo, J. Chem. Phys. 105 (5), 2004 (1996). 10.1063/1.472068
    • (1996) J. Chem. Phys. , vol.105 , Issue.5 , pp. 2004
    • Hummer, G.1    Szabo, A.2
  • 41
    • 0001010885 scopus 로고
    • 10.1021/ja00046a032
    • T. A. Halgren, J. Am. Chem. Soc. 114 (20), 7827 (1992). 10.1021/ja00046a032
    • (1992) J. Am. Chem. Soc. , vol.114 , Issue.20 , pp. 7827
    • Halgren, T.A.1
  • 43
    • 0001605140 scopus 로고    scopus 로고
    • 10.1080/002689798167485
    • L. R. Pratt and R. A. Laviolette, Mol. Phys. 94 (6), 909 (1998). 10.1080/002689798167485
    • (1998) Mol. Phys. , vol.94 , Issue.6 , pp. 909
    • Pratt, L.R.1    Laviolette, R.A.2
  • 52
    • 0035281210 scopus 로고    scopus 로고
    • Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
    • DOI 10.1063/1.1344891
    • S. Tsuzuki and H. P. Luthi, J. Chem. Phys. 114 (9), 3949 (2001). 10.1063/1.1344891 (Pubitemid 32255018)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.9 , pp. 3949-3957
    • Tsuzuki, S.1    Luthi, H.P.2
  • 53
    • 34250641957 scopus 로고    scopus 로고
    • Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers
    • DOI 10.1016/j.cplett.2007.05.072, PII S0009261407006598
    • L. F. Holroyd and T. van Mourik, Chem. Phys. Lett. 442 (1-3), 42 (2007). 10.1016/j.cplett.2007.05.072 (Pubitemid 46935107)
    • (2007) Chemical Physics Letters , vol.442 , Issue.1-3 , pp. 42-46
    • Holroyd, L.F.1    Van Mourik, T.2
  • 55
    • 61349180195 scopus 로고    scopus 로고
    • 10.1103/PhysRevLett.102.073005
    • A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102 (7), 073005 (2009). 10.1103/PhysRevLett.102.073005
    • (2009) Phys. Rev. Lett. , vol.102 , Issue.7 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 56
    • 79958798243 scopus 로고    scopus 로고
    • 10.1007/s00897980231a
    • S. B. Rempe and H. Jonsson, Chem. Educ. 3 (4), 1 (1998). 10.1007/s00897980231a
    • (1998) Chem. Educ. , vol.3 , Issue.4 , pp. 1
    • Rempe, S.B.1    Jonsson, H.2
  • 58
    • 33746614332 scopus 로고    scopus 로고
    • Molecular studies of the structural properties of hydrogen gas in bulk water
    • DOI 10.1080/08927020600728621, PII J760446143UP2R35
    • D. Sabo, S. B. Rempe, J. A. Greathouse, and M. G. Martin, Mol. Simul. 32 (3), 269 (2006). 10.1080/08927020600728621 (Pubitemid 44155065)
    • (2006) Molecular Simulation , vol.32 , Issue.3-4 , pp. 269-278
    • Sabo, D.1    Rempe, S.B.2    Greathouse, J.A.3    Martin, M.G.4
  • 59
  • 61
    • 5244304444 scopus 로고
    • 10.1016/0021-9991(76)90078-4
    • C. H. Bennett, J. Comput. Phys. 22 (2), 245 (1976). 10.1016/0021-9991(76) 90078-4
    • (1976) J. Comput. Phys. , vol.22 , Issue.2 , pp. 245
    • Bennett, C.H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.