메뉴 건너뛰기




Volumn 6, Issue , 2008, Pages 247-278

Molecular Dynamics Simulation Methods including Quantum Effects

Author keywords

Ab initio simulation methods; Picosecond dynamics; QM MM simulations; QMCF MD simulations; Statistical simulations; Structure of liquids

Indexed keywords


EID: 84555163728     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-1-4020-8270-2_10     Document Type: Chapter
Times cited : (10)

References (77)
  • 1
    • 0142025560 scopus 로고
    • Structure and dynamics of hydrated ions
    • Ohtaki H, Radnai T (1993) Structure and dynamics of hydrated ions. Chem Rev 93(3):1157–1204
    • (1993) Chem Rev , vol.93 , Issue.3 , pp. 1157-1204
    • Ohtaki, H.1    Radnai, T.2
  • 2
    • 0038822328 scopus 로고
    • The coordination of metal aquaions
    • Academic Press, Inc, Orlando
    • Neilson GW, Enderby JE (1989) The coordination of metal aquaions. In Advances in Inorganic Chemistry, vol 34, Academic Press, Inc, Orlando, p 195–218
    • (1989) Advances in Inorganic Chemistry , vol.34 , pp. 195-218
    • Neilson, G.W.1    Enderby, J.E.2
  • 3
    • 21944437992 scopus 로고    scopus 로고
    • Inorganic and Bioinorganic solvent exchange mechanism
    • Helm L, Merbach AE (2005) Inorganic and Bioinorganic solvent exchange mechanism. Chem Rev 105:1923
    • (2005) Chem Rev , vol.105 , pp. 1923
    • Helm, L.1    Merbach, A.E.2
  • 4
    • 0000956045 scopus 로고
    • Monte Carlo liquid water simulation with four-body interactions included
    • Detrich JH, Clementi E et al (1984) Monte Carlo liquid water simulation with four-body interactions included. Chem Phys Lett 112:426
    • (1984) Chem Phys Lett , vol.112 , pp. 426
    • Detrich, J.H.1    Clementi, E.2
  • 5
    • 36549091825 scopus 로고
    • Nonaddidivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water
    • Curtiss LA, Woods Halley J et al (1987) Nonaddidivity of ab initio pair potentials for molecular dynamics of multivalent transition metal ions in water. J Chem Phys 86(4):2319–2327
    • (1987) J Chem Phys , vol.86 , Issue.4 , pp. 2319-2327
    • Curtiss, L.A.1    Woods Halley, J.2
  • 6
    • 33645217034 scopus 로고
    • Many-Body effects in intermolecular forces
    • Elrod MJ, Saykelly RJ (1994) Many-Body effects in intermolecular forces. Chem Rev 94:1974
    • (1994) Chem Rev , vol.94 , pp. 1974
    • Elrod, M.J.1    Saykelly, R.J.2
  • 7
    • 1042304394 scopus 로고    scopus 로고
    • B) Structure and Dynamics of Hydrated Ions-New Insights through Quantum Mechanical Simulation
    • Rode BM, Schwenk CF, et al (2004 b) Structure and Dynamics of Hydrated Ions-New Insights through Quantum Mechanical Simulation. J Mol Liq 110:105
    • (2004) J Mol Liq , vol.110 , pp. 105
    • Rode, B.M.1    Schwenk, C.F.2
  • 8
    • 27844528374 scopus 로고    scopus 로고
    • The combination of quantum chemistry and statistical simulations: A most powerful tool to access structure and dynamics of liquid systems
    • Rode BM, Schwenk CF et al (2005) The combination of quantum chemistry and statistical simulations: a most powerful tool to access structure and dynamics of liquid systems. Coord Chem Rev 249:2993
    • (2005) Coord Chem Rev , vol.249 , pp. 2993
    • Rode, B.M.1    Schwenk, C.F.2
  • 10
    • 0028831997 scopus 로고
    • Calcium signaling
    • Clapham DE (1995) Calcium signaling. Cell 80:259
    • (1995) Cell , vol.80 , pp. 259
    • Clapham, D.E.1
  • 12
    • 33645210950 scopus 로고    scopus 로고
    • How to access structure and dynamics of solutions: The capabilities of
    • Rode BM, Hofer TS (2006) How to access structure and dynamics of solutions: the capabilities of Computational Methods. Pure & Appl Chem 78:525
    • (2006) Computational Methods. Pure & Appl Chem , vol.78 , pp. 525
    • Rode, B.M.1    Hofer, T.S.2
  • 13
    • 1542335748 scopus 로고    scopus 로고
    • The structure breaking effect of hydrated Cs(I)
    • Schwenk CF, Hofer TS et al (2004a) The structure breaking effect of hydrated Cs(I). J Phys Chem A 108:1509
    • (2004) J Phys Chem A , vol.108 , pp. 1509
    • Schwenk, C.F.1    Hofer, T.S.2
  • 14
    • 0035894454 scopus 로고    scopus 로고
    • 2+ in water: Comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations
    • 2+ in water: comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations. J Chem Phys 115:10808
    • (2001) J Chem Phys , vol.115
    • Schwenk, C.F.1    Löffler, H.H.2
  • 17
    • 5744249209 scopus 로고
    • Equation of state calculations by fast computing machines
    • Metropolis N, Rosenbluth AW et al (1953) Equation of state calculations by fast computing machines. J Chem Phys 21(6):1087–1092
    • (1953) J Chem Phys , vol.21 , Issue.6 , pp. 1087-1092
    • Metropolis, N.1    Rosenbluth, A.W.2
  • 22
    • 0003527976 scopus 로고
    • Harper & Row, New York
    • McQuarrie (1976) Statistical mechanics, Harper & Row, New York
    • (1976) Statistical Mechanics
  • 23
    • 0029633186 scopus 로고
    • AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules
    • Pearlman DA, Case DA et al (1995) AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Comp Phys Commun 91:1
    • (1995) Comp Phys Commun , vol.91 , pp. 1
    • Pearlman, D.A.1    Case, D.A.2
  • 25
    • 84986512474 scopus 로고
    • CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
    • Brooks BR, Bruccoleri RE et al (1983) CHARMM: a program for macromolecular energy, minimization, and dynamics calculations. J Comp Chem 4:187
    • (1983) J Comp Chem , vol.4 , pp. 187
    • Brooks, B.R.1    Bruccoleri, R.E.2
  • 26
    • 18144397095 scopus 로고
    • Liquidvapor and liquidliquid phase equilibria of the Brodholt-SampoliVallauri polarizable water model
    • Brodholt J, Sampoli M et al (1995) Liquidvapor and liquidliquid phase equilibria of the Brodholt-SampoliVallauri polarizable water model. Mol Phys 86:149
    • (1995) Mol Phys , vol.86 , pp. 149
    • Brodholt, J.1    Sampoli, M.2
  • 27
    • 0001346376 scopus 로고    scopus 로고
    • Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions
    • Chialvo AA, Cummings PT (1996) Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions. J Chem Phys 105:8274
    • (1996) J Chem Phys , vol.105 , pp. 8274
    • Chialvo, A.A.1    Cummings, P.T.2
  • 28
    • 0000651116 scopus 로고    scopus 로고
    • Molecular dynamics study of water clusters, liquid, and liquidvapor interface of water with many-body potentials
    • Dang LX, Chang TM (1997) Molecular dynamics study of water clusters, liquid, and liquidvapor interface of water with many-body potentials. J Chem Phys 106:8149
    • (1997) J Chem Phys , vol.106 , pp. 8149
    • Dang, L.X.1    Chang, T.M.2
  • 30
    • 84961981091 scopus 로고    scopus 로고
    • Implicit solvation models: Equilibria, structure, spectra, and dynamics
    • Cramer CJ, Truhlar DG (1999) Implicit solvation models: equilibria, structure, spectra, and dynamics. Chem Rev 99:2161
    • (1999) Chem Rev , vol.99 , pp. 2161
    • Cramer, C.J.1    Truhlar, D.G.2
  • 31
    • 21944439368 scopus 로고    scopus 로고
    • Implicit solvation models: Equilibria, structure, spectra, and dynamics
    • Rotzinger FP (2005) Implicit solvation models: equilibria, structure, spectra, and dynamics. Chem Rev 105:2003
    • (2005) Chem Rev , vol.105 , pp. 2003
    • Rotzinger, F.P.1
  • 32
    • 4243606192 scopus 로고
    • Unified approach for molecular-dynamics and density functional theory
    • Car R, Parinello M (1985) Unified approach for molecular-dynamics and density functional theory. Phys Rev Lett 55(22):2471–2474
    • (1985) Phys Rev Lett , vol.55 , Issue.22 , pp. 2471-2474
    • Car, R.1    Parinello, M.2
  • 33
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew JP, Burke K et al (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865
    • (1996) Phys Rev Lett , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2
  • 34
    • 4944232881 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple (Errata)
    • Perdew JP, Burke K et al (1997) Generalized gradient approximation made simple (Errata). Phys Rev Lett 78:1396
    • (1997) Phys Rev Lett , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2
  • 35
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38:3098
    • (1988) Phys Rev A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 36
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648–5652
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 38
    • 47549116951 scopus 로고    scopus 로고
    • Ab initio DFT: Getting the right answer for the right reason
    • Bartlett RJ, Schweigert IV et al (2006) Ab initio DFT: getting the right answer for the right reason. J Mol Struct (Theochem) 764:33
    • (2006) J Mol Struct (Theochem) , vol.764 , pp. 33
    • Bartlett, R.J.1    Schweigert, I.V.2
  • 39
    • 24144453611 scopus 로고    scopus 로고
    • Ab initio density functional theory: The best of both worlds?
    • Bartlett RJ, Lotrich VF et al (2005) Ab initio density functional theory: the best of both worlds? J Chem Phys 06:2205
    • (2005) J Chem Phys , vol.6 , pp. 2205
    • Bartlett, R.J.1    Lotrich, V.F.2
  • 40
    • 33846570818 scopus 로고    scopus 로고
    • QM/MM: What have we learned, where are we, and where do we go from here?
    • Lin H, Truhlar DG (2007) QM/MM: what have we learned, where are we, and where do we go from here? Theor Chem Acc 117:185
    • (2007) Theor Chem Acc , vol.117 , pp. 185
    • Lin, H.1    Truhlar, D.G.2
  • 41
    • 0017100947 scopus 로고
    • Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbenium ion in the reaction of lysozyme
    • Warshel A, Levitt M (1976) Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbenium ion in the reaction of lysozyme. J Mol Biol 103:227
    • (1976) J Mol Biol , vol.103 , pp. 227
    • Warshel, A.1    Levitt, M.2
  • 42
    • 84986513644 scopus 로고
    • A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
    • Field MJ, Bash PA et al (1990) A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. J Comput Chem 11(6):700–733
    • (1990) J Comput Chem , vol.11 , Issue.6 , pp. 700-733
    • Field, M.J.1    Bash, P.A.2
  • 43
    • 0000078321 scopus 로고
    • Potential of mean force for the isomerization of DMF in aqueous solution: A Monte Carlo QM/MM simulation study
    • Gao J (1993) Potential of mean force for the isomerization of DMF in aqueous solution: a Monte Carlo QM/MM simulation study. J Am Chem Soc 115:2930–2935
    • (1993) J am Chem Soc , vol.115 , pp. 2930-2935
    • Gao, J.1
  • 44
    • 0345713551 scopus 로고    scopus 로고
    • Hybrid models for combined quantum mechanical and molecular mechanical approaches
    • Bakowies D, Thiel W (1996) Hybrid models for combined quantum mechanical and molecular mechanical approaches. J Phys Chem 100(25):10580–10594
    • (1996) J Phys Chem , vol.100 , Issue.25 , pp. 10580-10594
    • Bakowies, D.1    Thiel, W.2
  • 46
    • 0033515394 scopus 로고    scopus 로고
    • A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electronic field derivatives
    • Dapprich S, Komàromi I et al (1999) A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electronic field derivatives. J Mol Struct (Theochem) 461–462:1–21
    • (1999) J Mol Struct (Theochem) , pp. 461-462
    • Dapprich, S.1    Komàromi, I.2
  • 47
    • 31144441067 scopus 로고    scopus 로고
    • 2 oxidative addition
    • 2 oxidative addition. J Phys Chem 100(50):19357–19363
    • (1996) J Phys Chem , vol.100 , Issue.50 , pp. 19357-19363
    • Svensson, M.1    Humbel, S.2
  • 48
    • 5644263665 scopus 로고    scopus 로고
    • Influence of electron correlation effects on the solvation of Cu(II)
    • Schwenk CF, Rode BM (2004a) Influence of electron correlation effects on the solvation of Cu(II). J Am Chem Soc 126:12786–12787
    • (2004) J am Chem Soc , vol.126 , pp. 12786-12787
    • Schwenk, C.F.1    Rode, B.M.2
  • 49
    • 8144222745 scopus 로고    scopus 로고
    • The Jahn-Teller effect of Ti(III) ion in aqueous solution: Extended ab initio QM/MM molecular dynamics simulations
    • Kritayakornupong C, Plankensteiner K et al (2004) The Jahn-Teller effect of Ti(III) ion in aqueous solution: extended ab initio QM/MM molecular dynamics simulations. Chem Phys Chem 5: 1499–1506
    • (2004) Chem Phys Chem , vol.5 , pp. 1499-1506
    • Kritayakornupong, C.1    Plankensteiner, K.2
  • 50
    • 17144398402 scopus 로고    scopus 로고
    • Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution?extended ab initio QM/MM MD simulations
    • Hofer TS, Randolf BR et al (2005b) Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution?extended ab initio QM/MM MD simulations. Phys Chem Chem Phys 7:1382
    • (2005) Phys Chem Chem Phys , vol.7 , pp. 1382
    • Hofer, T.S.1    Randolf, B.R.2
  • 51
    • 23944471475 scopus 로고    scopus 로고
    • An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution
    • Fatmi MQ, Hofer TS et al (2005) An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution. J Chem Phys 123:4514
    • (2005) J Chem Phys , vol.123 , pp. 4514
    • Fatmi, M.Q.1    Hofer, T.S.2
  • 52
    • 0037156101 scopus 로고    scopus 로고
    • A Hamiltonian electrostatic coupling scheme for hybrid CarParrinello molecular dynamics simulations
    • Laio A, VandeVondele J, et al (2002) A Hamiltonian electrostatic coupling scheme for hybrid CarParrinello molecular dynamics simulations. J Chem Phys 116:6941
    • (2002) J Chem Phys , vol.116 , pp. 6941
    • Laio, A.1    Vandevondele, J.2
  • 53
    • 34147160577 scopus 로고    scopus 로고
    • Embedding procedure for ab initio correlation calculations in group II metals
    • Voloshina E, Gaston N et al (2007) Embedding procedure for ab initio correlation calculations in group II metals. J Chem Phys 126:134115
    • (2007) J Chem Phys , vol.126
    • Voloshina, E.1    Gaston, N.2
  • 54
    • 33644750286 scopus 로고    scopus 로고
    • Ab initio quantum mechanical charge field molecular dynamics – a QM/MM MD procedure for accurate simulations of ions and complexes
    • Rode BM, Hofer TS et al (2006) Ab initio quantum mechanical charge field molecular dynamics – a QM/MM MD procedure for accurate simulations of ions and complexes. Theor Chem Acc 115:77
    • (2006) Theor Chem Acc , vol.115 , pp. 77
    • Rode, B.M.1    Hofer, T.S.2
  • 55
    • 0000054442 scopus 로고
    • Revised central force potentials for water
    • Stillinger FH, Rahman A (1978) Revised central force potentials for water. J Chem Phys 68(2):666
    • (1978) J Chem Phys , vol.68 , Issue.2 , pp. 666
    • Stillinger, F.H.1    Rahman, A.2
  • 56
    • 0011493669 scopus 로고
    • An improved Potential for non-rigid water molecules in the liquid phase
    • Bopp P, Janscó G et al (1983) An improved Potential for non-rigid water molecules in the liquid phase. Chem Phys Lett 98(2):129
    • (1983) Chem Phys Lett , vol.98 , Issue.2 , pp. 129
    • Bopp, P.1    Janscó, G.2
  • 57
    • 19944369519 scopus 로고    scopus 로고
    • An efficient linear-scaling ewald method for long-range electrostatic interactions in combined QM/MM calculations
    • Nam K, Gao J et al (2005) An efficient linear-scaling ewald method for long-range electrostatic interactions in combined QM/MM calculations. J Chem Theor Comput 1:2
    • (2005) J Chem Theor Comput , vol.1 , pp. 2
    • Nam, K.1    Gao, J.2
  • 58
    • 33947392043 scopus 로고    scopus 로고
    • Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
    • Heyden A, Lin H et al (2007) Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations. J Phys Chem B 111:2231
    • (2007) J Phys Chem B , vol.111 , pp. 2231
    • Heyden, A.1    Lin, H.2
  • 59
    • 20844432945 scopus 로고    scopus 로고
    • Structure-breaking effects of solvated Rb(I) in dilute aqueous solution – an ab initio QM/MM MD approach
    • Hofer TS, Randolf BR et al (2005c) Structure-breaking effects of solvated Rb(I) in dilute aqueous solution – an ab initio QM/MM MD approach. J Comput Chem 26:949
    • (2005) J Comput Chem , vol.26 , pp. 949
    • Hofer, T.S.1    Randolf, B.R.2
  • 60
    • 7044240922 scopus 로고    scopus 로고
    • The solvation structure of Pb(II) in dilute aqueous solution – an ab initio QM/MM MD approach
    • Hofer TS, Rode BM (2004) The solvation structure of Pb(II) in dilute aqueous solution – an ab initio QM/MM MD approach. J Chem Phys 121:6406
    • (2004) J Chem Phys , vol.121 , pp. 6406
    • Hofer, T.S.1    Rode, B.M.2
  • 61
    • 15744396076 scopus 로고    scopus 로고
    • Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach
    • Hofer TS, Rode BM et al (2005d) Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach. Chem Phys 312:81
    • (2005) Chem Phys , vol.312 , pp. 81
    • Hofer, T.S.1    Rode, B.M.2
  • 62
    • 26844440098 scopus 로고    scopus 로고
    • Structure and dynamics of solvated Sn(II) in aqueous solution-an ab initio QM/MM MD approach
    • Hofer TS, Pribil AB et al (2005a) Structure and dynamics of solvated Sn(II) in aqueous solution-an ab initio QM/MM MD approach. J Am Chem Soc 127:14231
    • (2005) J am Chem Soc , vol.127
    • Hofer, T.S.1    Pribil, A.B.2
  • 63
    • 33746868322 scopus 로고    scopus 로고
    • Structure and dynamics of La(III) in aqueous solution – an ab initio QM/MM MD approach
    • Hofer TS, Scharnagl H et al (2006b) Structure and dynamics of La(III) in aqueous solution – an ab initio QM/MM MD approach. Chem Phys 327:31
    • (2006) Chem Phys , vol.327 , pp. 31
    • Hofer, T.S.1    Scharnagl, H.2
  • 64
    • 33751299104 scopus 로고    scopus 로고
    • Sr(II) in water: A labile hydrate with a highly mobile structure
    • Hofer TS, Randolf BR et al (2006a) Sr(II) in water: a labile hydrate with a highly mobile structure. J Phys Chem B 110:20409
    • (2006) J Phys Chem B , vol.110
    • Hofer, T.S.1    Randolf, B.R.2
  • 66
    • 18744410128 scopus 로고    scopus 로고
    • Structure and ultrafast dynamics of liquid water: A quantum mechanics/molecular mechanics molecular dynamics simulations study
    • Xenides D, Randolf BR et al (2005) Structure and ultrafast dynamics of liquid water: a quantum mechanics/molecular mechanics molecular dynamics simulations study. J Chem Phys 122:4506
    • (2005) J Chem Phys , vol.122 , pp. 4506
    • Xenides, D.1    Randolf, B.R.2
  • 67
    • 28844474240 scopus 로고    scopus 로고
    • Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study
    • Xenides D, Randolf BR et al (2006) Hydrogen bonding in liquid water: an ab initio QM/MM MD simulation study. J Mol Liquids 123:61
    • (2006) J Mol Liquids , vol.123 , pp. 61
    • Xenides, D.1    Randolf, B.R.2
  • 68
    • 36849131708 scopus 로고
    • Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of LCAO-MO population analysis
    • Mulliken RS (1962) Criteria for the construction of good self-consistent-field molecular orbital wave functions, and the significance of LCAO-MO population analysis. J Chem Phys 36:3428
    • (1962) J Chem Phys , vol.36 , pp. 3428
    • Mulliken, R.S.1
  • 69
    • 0346971122 scopus 로고    scopus 로고
    • Characterisation of dynamics and reactivities of solvated ions by ab initio simulations
    • Hofer TS, Tran HT, et al (2004) Characterisation of dynamics and reactivities of solvated ions by ab initio simulations. J Comput Chem 25:211–217
    • (2004) J Comput Chem , vol.25 , pp. 211-217
    • Hofer, T.S.1    Tran, H.T.2
  • 72
    • 0033408146 scopus 로고    scopus 로고
    • Water exchange on metal ions: Experiments and simulations
    • Helm L, Merbach AE (1999) Water exchange on metal ions: experiments and simulations. Coord Chem Rev 187:151
    • (1999) Coord Chem Rev , vol.187 , pp. 151
    • Helm, L.1    Merbach, A.E.2
  • 73
    • 3042670197 scopus 로고    scopus 로고
    • On the solvation of the mercury(I) ion. A structural, vibration spectroscopic and quantum chemical study
    • Rosdahl J, Persson I et al (2004) On the solvation of the mercury(I) ion. A structural, vibration spectroscopic and quantum chemical study. Inorg Chem A 357:2624
    • (2004) Inorg Chem A , vol.357 , pp. 2624
    • Rosdahl, J.1    Persson, I.2
  • 74
    • 0003715646 scopus 로고    scopus 로고
    • Marcel Dekker, Inc., New York
    • Yizhak M (1997) Ion properties, Marcel Dekker, Inc., New York
    • (1997) Ion Properties
    • Yizhak, M.1
  • 76
    • 34248590951 scopus 로고    scopus 로고
    • Structure and dynamics of sulfate ion in aqueous solution – an ab initio QMCF MD simulation and large angle X-ray scattering study
    • Vchirawongkwin V, Persson I et al (2007) Structure and dynamics of sulfate ion in aqueous solution – an ab initio QMCF MD simulation and large angle X-ray scattering study. J Phys Chem B 111:4150
    • (2007) J Phys Chem B , vol.111 , pp. 4150
    • Vchirawongkwin, V.1    Persson, I.2
  • 77
    • 34447323612 scopus 로고    scopus 로고
    • Solvation energy and vibrational spectrum of sulfate in water – an ab initio quantum mechanical simulation
    • Vchirawongkwin V, Rode BM (2007) Solvation energy and vibrational spectrum of sulfate in water – an ab initio quantum mechanical simulation. Chem Phys Lett 443:152
    • (2007) Chem Phys Lett , vol.443 , pp. 152
    • Vchirawongkwin, V.1    Rode, B.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.