메뉴 건너뛰기




Volumn 23, Issue 6, 2000, Pages 389-411

Molecular dynamics with nonadiabatic transitions: A comparison of methods

Author keywords

Density matrix evolution; Quantum harmonic oscillator; Surface hopping

Indexed keywords


EID: 0005603060     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020008023010     Document Type: Article
Times cited : (9)

References (62)
  • 1
    • 2142813682 scopus 로고
    • Computer simulation of molecular dynamics: Methodology, applications, and perspectives in chemistry
    • van Gunsteren, W. F. and Berendsen, H. J. C. (1990). "Computer simulation of molecular dynamics: Methodology, applications, and perspectives in chemistry", Angew. Chem. Int. Ed. Engl, 29, 992-1023.
    • (1990) Angew. Chem. Int. Ed. Engl , vol.29 , pp. 992-1023
    • Van Gunsteren, W.F.1    Berendsen, H.J.C.2
  • 2
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density-functional theory
    • Car, R. and Parrinello, M. (1985). "Unified approach for molecular dynamics and density-functional theory", Phys. Rev. Letters, 55, 2471-2474.
    • (1985) Phys. Rev. Letters , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 3
    • 0001661881 scopus 로고
    • The quantum simulation of hydrogens in metals
    • Gillan, M. J. (1988). "The quantum simulation of hydrogens in metals", Phyl. Mag. A, 58, 257-283.
    • (1988) Phyl. Mag. A , vol.58 , pp. 257-283
    • Gillan, M.J.1
  • 4
    • 33751500683 scopus 로고
    • Feynman path integral approach for studying intramolecular effects in proton-transfer reactions
    • Li, D. and Voth, G. A. (1991). "Feynman path integral approach for studying intramolecular effects in proton-transfer reactions", J. Phys. Chem., 95, 1042S-10431.
    • (1991) J. Phys. Chem. , vol.95
    • Li, D.1    Voth, G.A.2
  • 5
    • 36449003037 scopus 로고
    • A path integral study of electronic polarization and nonlinear coupling effects in condensed phase proton transfer reactions
    • Lobaugh, J. and Voth, G. A. (1994). "A path integral study of electronic polarization and nonlinear coupling effects in condensed phase proton transfer reactions", J. Chem. Phys., 100, 3039-3047.
    • (1994) J. Chem. Phys. , vol.100 , pp. 3039-3047
    • Lobaugh, J.1    Voth, G.A.2
  • 6
    • 5944238344 scopus 로고    scopus 로고
    • The quantum dynamics of an excess proton in water
    • Lobaugh, J. and Voth, G. A. (1996). "The quantum dynamics of an excess proton in water", J. Chem. Phys., 104, 2056-2069.
    • (1996) J. Chem. Phys. , vol.104 , pp. 2056-2069
    • Lobaugh, J.1    Voth, G.A.2
  • 7
    • 23944514543 scopus 로고
    • Wave packet formulations for semiclassical collisions
    • Heller, E. J. (1975). "Wave packet formulations for semiclassical collisions", J. Chem. Phys., 62, 1544.
    • (1975) J. Chem. Phys. , vol.62 , pp. 1544
    • Heller, E.J.1
  • 8
    • 0005605644 scopus 로고
    • Ab initio studies and quantum-classical molecular dynamics simulations for proton transfer processes in model systems and in enzymes
    • Bertran, J., Ed., Dordrecht: Kluwer
    • Bala, P., Lesyng, B., Truong, T. N. and McCammon, J. A. (1992). "Ab initio studies and quantum-classical molecular dynamics simulations for proton transfer processes in model systems and in enzymes", In: Molecular Aspects of Biotechnology: Computational Models and Theories (Bertran, J., Ed.), pp. 299-326, Dordrecht: Kluwer.
    • (1992) Molecular Aspects of Biotechnology: Computational Models and Theories , pp. 299-326
    • Bala, P.1    Lesyng, B.2    Truong, T.N.3    McCammon, J.A.4
  • 9
    • 25944434685 scopus 로고
    • Applications of quantum-classical and quantum-stochastic molecular dynamics simulations for proton transfer processes
    • Bala, P., Lesyng, B. and McCammon, J. A. (1994). "Applications of quantum-classical and quantum-stochastic molecular dynamics simulations for proton transfer processes", Chem. Phys., 180, 271-285.
    • (1994) Chem. Phys. , vol.180 , pp. 271-285
    • Bala, P.1    Lesyng, B.2    McCammon, J.A.3
  • 11
    • 33748659289 scopus 로고    scopus 로고
    • Quantum-classical molecular dynamics simulations of proton transfer processes in molecular complexes and in enzymes
    • Bala, P., Grochowskí, P., Lesyng, B. and McCammon, J. A. (1996). "Quantum-classical molecular dynamics simulations of proton transfer processes in molecular complexes and in enzymes", J. Phys. Chem., 100, 2535-2545.
    • (1996) J. Phys. Chem. , vol.100 , pp. 2535-2545
    • Bala, P.1    Grochowskí, P.2    Lesyng, B.3    McCammon, J.A.4
  • 12
    • 0039046863 scopus 로고
    • A comparison of different numerical propagation schemes for solving the time-dependent Schrödinger equation in the position representation in one dimension for mixed quantum and molecular dynamics simulations
    • Billeter, S. and van Gunsteren, W. (1995). "A comparison of different numerical propagation schemes for solving the time-dependent Schrödinger equation in the position representation in one dimension for mixed quantum and molecular dynamics simulations", Mol. Simul., 15, 301-322.
    • (1995) Mol. Simul. , vol.15 , pp. 301-322
    • Billeter, S.1    Van Gunsteren, W.2
  • 13
    • 0031337237 scopus 로고    scopus 로고
    • A modular molecular dynamics/quantum dynamics program for non-adiabatic proton transfers in solution
    • Billeter, S. and van Gunsteren, W. (1997). "A modular molecular dynamics/quantum dynamics program for non-adiabatic proton transfers in solution", Comp. Phys. Comm., 107, 61-91.
    • (1997) Comp. Phys. Comm. , vol.107 , pp. 61-91
    • Billeter, S.1    Van Gunsteren, W.2
  • 14
    • 0000321633 scopus 로고
    • Quantum simulation of reaction dynamics by density matrix evolution
    • Berendsen, H. J. C. and Mavri, J. (1993). "Quantum simulation of reaction dynamics by density matrix evolution", J. Phys. Chem., 97, 13464-13468.
    • (1993) J. Phys. Chem. , vol.97 , pp. 13464-13468
    • Berendsen, H.J.C.1    Mavri, J.2
  • 15
    • 0342657916 scopus 로고
    • A classical analog for electronic degrees of freedom in nonadiabatic collision processes
    • Meyer, H. D. and Miller, W. H. (1979). "A classical analog for electronic degrees of freedom in nonadiabatic collision processes", J. Chem. Phys., 70, 3214-3223.
    • (1979) J. Chem. Phys. , vol.70 , pp. 3214-3223
    • Meyer, H.D.1    Miller, W.H.2
  • 16
    • 0000267415 scopus 로고
    • Semiclassical theory of inelastic collisions. I Classical picture and semiclassical formulation
    • Delos, J. B. and Thorson, W. R. (1972). "Semiclassical theory of inelastic collisions. I Classical picture and semiclassical formulation", Phys. Rev. A, 6, 709.
    • (1972) Phys. Rev. A , vol.6 , pp. 709
    • Delos, J.B.1    Thorson, W.R.2
  • 17
    • 0009476347 scopus 로고
    • Mean-field molecular dynamics with surface hopping
    • Billing, G. D. (1994). "Mean-field molecular dynamics with surface hopping", Int. Rev. Chem. Phys., 13, 309.
    • (1994) Int. Rev. Chem. Phys. , vol.13 , pp. 309
    • Billing, G.D.1
  • 18
    • 36749115387 scopus 로고
    • Time dependent variational approach to semiclassical dynamics
    • Heller, E. J. (1976). "Time dependent variational approach to semiclassical dynamics", J. Chem. Phys., 64, 63-73.
    • (1976) J. Chem. Phys. , vol.64 , pp. 63-73
    • Heller, E.J.1
  • 19
    • 0000142377 scopus 로고
    • Dynamical simulation of a quantum harmonic oscillator in a noble gas bath by density matrix evolution
    • Mavri, J. and Berendsen, H. J. C. (1994). "Dynamical simulation of a quantum harmonic oscillator in a noble gas bath by density matrix evolution", Phys. Rev. E, 50, 198-204.
    • (1994) Phys. Rev. E , vol.50 , pp. 198-204
    • Mavri, J.1    Berendsen, H.J.C.2
  • 20
    • 0005589127 scopus 로고
    • Treatment of inelastic collisions of a particle with a quantum harmonic oscillator by density matrix evolution
    • Mavri, J., Lensink, M. and Berendsen, H. J. C. (1994). "Treatment of inelastic collisions of a particle with a quantum harmonic oscillator by density matrix evolution", Molec. Phys., 82, 1249-1257.
    • (1994) Molec. Phys. , vol.82 , pp. 1249-1257
    • Mavri, J.1    Lensink, M.2    Berendsen, H.J.C.3
  • 21
    • 85033837942 scopus 로고    scopus 로고
    • Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time-step integrator
    • Lensink, M. F., Mavri, J. and Berendsen, H. J. C. (1996). "Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time-step integrator", J. Comp. Chem., 17, 1287-1295.
    • (1996) J. Comp. Chem. , vol.17 , pp. 1287-1295
    • Lensink, M.F.1    Mavri, J.2    Berendsen, H.J.C.3
  • 22
    • 33751385143 scopus 로고
    • Influence of solvent on intramolecular proton transfer in hydrogen malonate. Molecular dynamics simulation study of tunneling by density matrix evolution and nonequilibrium solvation
    • Mavri, J., Berendsen, H. J. C. and van Gunsteren, W. (1993). "Influence of solvent on intramolecular proton transfer in hydrogen malonate. Molecular dynamics simulation study of tunneling by density matrix evolution and nonequilibrium solvation", J. Phys. Chem., 97, 13469-13476.
    • (1993) J. Phys. Chem. , vol.97 , pp. 13469-13476
    • Mavri, J.1    Berendsen, H.J.C.2    Van Gunsteren, W.3
  • 23
    • 0000473772 scopus 로고
    • Calculation of the proton transfer rate using density matrix evolution and molecular dynamics simulations: Inclusion of proton excited states
    • Mavri, J. and Berendsen, H. J. C. (1995). "Calculation of the proton transfer rate using density matrix evolution and molecular dynamics simulations: Inclusion of proton excited states", J. Phys. Chem., 99, 12711-12717.
    • (1995) J. Phys. Chem. , vol.99 , pp. 12711-12717
    • Mavri, J.1    Berendsen, H.J.C.2
  • 24
    • 85037506416 scopus 로고    scopus 로고
    • The rate of proton transfer in the active site of HIV protease
    • to be submitted
    • Mavri, J., van der Spoel, D. and Berendsen, H. J. C. (1999). "The rate of proton transfer in the active site of HIV protease", J. Phys. Chem., to be submitted.
    • (1999) J. Phys. Chem.
    • Mavri, J.1    Van Der Spoel, D.2    Berendsen, H.J.C.3
  • 25
    • 13044304431 scopus 로고
    • Molecular dynamics with electronic transitions
    • Tully, J. C. (1990). "Molecular dynamics with electronic transitions", J. Chem. Phys., 93, 1061-1071.
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061-1071
    • Tully, J.C.1
  • 26
    • 0347855782 scopus 로고    scopus 로고
    • Mean-field molecular dynamics with surface hopping
    • Prezhdo, O. V. and Rossky, P. J. (1997). "Mean-field molecular dynamics with surface hopping", J. Chem. Phys., 107, 825-834.
    • (1997) J. Chem. Phys. , vol.107 , pp. 825-834
    • Prezhdo, O.V.1    Rossky, P.J.2
  • 27
    • 0042240124 scopus 로고    scopus 로고
    • Dynamics of proton transfer in mesoscopic clusters
    • Consta, S. and Kapral, R. (1996). "Dynamics of proton transfer in mesoscopic clusters", J. Chem. Phys., 104, 4581-4590.
    • (1996) J. Chem. Phys. , vol.104 , pp. 4581-4590
    • Consta, S.1    Kapral, R.2
  • 28
    • 36449005418 scopus 로고
    • Proton transfer in solution: Molecular dynamics with quantum transitions
    • Hammes-Schiffer, S. and Tully, J. C. (1994). "Proton transfer in solution: Molecular dynamics with quantum transitions", J. Chem. Phys., 101, 4657-4667.
    • (1994) J. Chem. Phys. , vol.101 , pp. 4657-4667
    • Hammes-Schiffer, S.1    Tully, J.C.2
  • 29
    • 4243168870 scopus 로고
    • Vibrationally enhanced proton transfer
    • Hammes-Schiffer, S. and Tully, J. C. (1995). "Vibrationally enhanced proton transfer", J. Phys. Chem., 99, 5793-5797.
    • (1995) J. Phys. Chem. , vol.99 , pp. 5793-5797
    • Hammes-Schiffer, S.1    Tully, J.C.2
  • 30
    • 0001655653 scopus 로고    scopus 로고
    • Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions
    • Hammes-Schiffer, S. (1996). "Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions", J. Chem. Phys., 105, 2236-2246.
    • (1996) J. Chem. Phys. , vol.105 , pp. 2236-2246
    • Hammes-Schiffer, S.1
  • 31
    • 0001135254 scopus 로고    scopus 로고
    • An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains
    • Drukker, K. and Hammes-Schiffer, S. (1997). "An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains", J. Chem. Phys., 107, 363-374.
    • (1997) J. Chem. Phys. , vol.107 , pp. 363-374
    • Drukker, K.1    Hammes-Schiffer, S.2
  • 32
    • 4243406978 scopus 로고    scopus 로고
    • Proton coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems
    • Fang, J.-Y. and Hammes-Schiffer, S. (1997). "Proton coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems", J. Chem. Phys., 106, 8442-8454.
    • (1997) J. Chem. Phys. , vol.106 , pp. 8442-8454
    • Fang, J.-Y.1    Hammes-Schiffer, S.2
  • 33
    • 0031244678 scopus 로고    scopus 로고
    • Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions
    • Fang, J.-Y. and Hammes-Schiffer, S. (1997). "Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions", J. Chem. Phys., 107, 5727-5739.
    • (1997) J. Chem. Phys. , vol.107 , pp. 5727-5739
    • Fang, J.-Y.1    Hammes-Schiffer, S.2
  • 34
    • 0346725548 scopus 로고    scopus 로고
    • Nonadiabatic dynamics for processes involving multiple avoided curve crossing: Double proton transfer and proton coupled electron transfer reactions
    • Fang, J.-Y. and Hammes-Schiffer, S. (1997). "Nonadiabatic dynamics for processes involving multiple avoided curve crossing: Double proton transfer and proton coupled electron transfer reactions", J. Chem. Phys., 107, 8933-8939.
    • (1997) J. Chem. Phys. , vol.107 , pp. 8933-8939
    • Fang, J.-Y.1    Hammes-Schiffer, S.2
  • 35
    • 0031585972 scopus 로고    scopus 로고
    • Surface hopping and fully quantum-dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions
    • Morelli, J. and Hammes-Schiffer, S. (1997). "Surface hopping and fully quantum-dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions", Chem. Phys. Lett., 269, 161-170.
    • (1997) Chem. Phys. Lett. , vol.269 , pp. 161-170
    • Morelli, J.1    Hammes-Schiffer, S.2
  • 36
    • 0001385642 scopus 로고    scopus 로고
    • Mixed quantum-classical dynamics
    • Kapral, R. and Ciccotti, G. (1999). "Mixed quantum-classical dynamics", J. Chem. Phys., 110, 8919-8929.
    • (1999) J. Chem. Phys. , vol.110 , pp. 8919-8929
    • Kapral, R.1    Ciccotti, G.2
  • 37
    • 0001036887 scopus 로고    scopus 로고
    • Semiclassical theory of electronically nonadiabatic dynamics: Results of linearized approximation to the initial value representation
    • Sun, X., Wang, H. and Miller, W. H. (1998). "Semiclassical theory of electronically nonadiabatic dynamics: Results of linearized approximation to the initial value representation", J. Chem. Phys., 109, 7064-7074.
    • (1998) J. Chem. Phys. , vol.109 , pp. 7064-7074
    • Sun, X.1    Wang, H.2    Miller, W.H.3
  • 38
    • 0346400157 scopus 로고    scopus 로고
    • Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem
    • Ben-Nun, M. and Martinez, T. J. (1998). "Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem", J. Chem. Phys., 108, 7244-7257.
    • (1998) J. Chem. Phys. , vol.108 , pp. 7244-7257
    • Ben-Nun, M.1    Martinez, T.J.2
  • 39
    • 0000689893 scopus 로고    scopus 로고
    • A generalized surface hopping method
    • Sholl, D. S. and Tully, J. C. (1998). "A generalized surface hopping method", J. Chem. Phys., 109, 7702-7710.
    • (1998) J. Chem. Phys. , vol.109 , pp. 7702-7710
    • Sholl, D.S.1    Tully, J.C.2
  • 40
    • 0001287922 scopus 로고    scopus 로고
    • Comparison of surface hopping and mean field approaches for model proton transfer reactions
    • Fang, J. Y. and Hammes-Schiffer, S. (1999). "Comparison of surface hopping and mean field approaches for model proton transfer reactions", J. Chem. Phys., 110, 11166-11175.
    • (1999) J. Chem. Phys. , vol.110 , pp. 11166-11175
    • Fang, J.Y.1    Hammes-Schiffer, S.2
  • 41
    • 0001350852 scopus 로고    scopus 로고
    • Consistent treatment of quantum-mechanical and classical degrees of freedom in mixed quantum-classical simulations
    • Müller, U. and Stock, G. (1998). "Consistent treatment of quantum-mechanical and classical degrees of freedom in mixed quantum-classical simulations", J. Chem. Phys., 108, 7516-7526.
    • (1998) J. Chem. Phys. , vol.108 , pp. 7516-7526
    • Müller, U.1    Stock, G.2
  • 42
    • 0142045036 scopus 로고    scopus 로고
    • Simulation of coherent nonadiabatic dynamics using classical trajectories
    • Donoso, A. and Martens, C. C. (1998). Simulation of coherent nonadiabatic dynamics using classical trajectories", J. Phys. Chem. A, 102, 4291.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 4291
    • Donoso, A.1    Martens, C.C.2
  • 43
    • 0000575558 scopus 로고    scopus 로고
    • Time-dependent quantum dynamics in Gauss-Hermite basis
    • Billing, G. D. (1999). "Time-dependent quantum dynamics in Gauss-Hermite basis" J. Chem. Phys., 110, 5526-5537.
    • (1999) J. Chem. Phys. , vol.110 , pp. 5526-5537
    • Billing, G.D.1
  • 44
    • 0002352225 scopus 로고    scopus 로고
    • Model studies of nonadiabatic dynamics
    • Kohen, D., Stillinger, F. S. and Tully, J. C. (1998). "Model studies of nonadiabatic dynamics", J. Chem. Phys., 109, 4713-4725.
    • (1998) J. Chem. Phys. , vol.109 , pp. 4713-4725
    • Kohen, D.1    Stillinger, F.S.2    Tully, J.C.3
  • 45
    • 0000563788 scopus 로고    scopus 로고
    • Quantum-classical molecular dynamics as an approximation to full quantum dynamics
    • Bornemann, F. A., Nettesheim, P. and Schuette, C. (1996). "Quantum-classical molecular dynamics as an approximation to full quantum dynamics", J. Chem. Phys., 105, 1074-1083.
    • (1996) J. Chem. Phys. , vol.105 , pp. 1074-1083
    • Bornemann, F.A.1    Nettesheim, P.2    Schuette, C.3
  • 46
    • 36849096475 scopus 로고
    • Comparison of approximate translational-vibrational energy transfer formulas with exact classical calculations
    • Kelley, J. D. and Wolfsberg, M. (1966). "Comparison of approximate translational-vibrational energy transfer formulas with exact classical calculations", J. Chem. Phys., 44, 324-338.
    • (1966) J. Chem. Phys. , vol.44 , pp. 324-338
    • Kelley, J.D.1    Wolfsberg, M.2
  • 47
    • 0000559069 scopus 로고
    • Exact quantum-mechanical calculation of a collinear collision of a particle with a harmonic oscillator
    • Secrest, D. and Johnson, B. R. (1966). "Exact quantum-mechanical calculation of a collinear collision of a particle with a harmonic oscillator", J. Chem. Phys., 45, 4556.
    • (1966) J. Chem. Phys. , vol.45 , pp. 4556
    • Secrest, D.1    Johnson, B.R.2
  • 48
    • 0000991658 scopus 로고
    • Classical theory for the interaction of gas atoms with solid surfaces
    • Logan, R. M. and Keck, J. C. (1968). "Classical theory for the interaction of gas atoms with solid surfaces", J. Chem. Phys., 49, 860-876.
    • (1968) J. Chem. Phys. , vol.49 , pp. 860-876
    • Logan, R.M.1    Keck, J.C.2
  • 49
    • 36049058156 scopus 로고
    • Time-dependent semiclassical scattering theory. I. Potential scattering
    • Pechukas, P. (1969). "Time-dependent semiclassical scattering theory. I. Potential scattering", Phys. Rev., 181, 166.
    • (1969) Phys. Rev. , vol.181 , pp. 166
    • Pechukas, P.1
  • 50
    • 36049058509 scopus 로고
    • Time-dependent semiclassical scattering theory. II. Atomic collisions
    • Pechukas, P. (1969). "Time-dependent semiclassical scattering theory. II. Atomic collisions", Phys. Rev., 181, 174.
    • (1969) Phys. Rev. , vol.181 , pp. 174
    • Pechukas, P.1
  • 52
    • 36849103764 scopus 로고
    • Semiclassical theory of electronic transitions in low energy atomic and molecular collisions involving several nuclear degrees of freedom
    • Miller, W. H. and George, F. F. (1972). "Semiclassical theory of electronic transitions in low energy atomic and molecular collisions involving several nuclear degrees of freedom", J. Chem. Phys., 56, 5637.
    • (1972) J. Chem. Phys. , vol.56 , pp. 5637
    • Miller, W.H.1    George, F.F.2
  • 53
    • 13044292876 scopus 로고
    • More on the multidimensional surface intersection problem and classical trajectory surface hopping
    • Stine, J. R. and Muckerman, J. T. (1986). "More on the multidimensional surface intersection problem and classical trajectory surface hopping", J. Phys. Chem., 84, 1056-1057.
    • (1986) J. Phys. Chem. , vol.84 , pp. 1056-1057
    • Stine, J.R.1    Muckerman, J.T.2
  • 55
    • 0000118674 scopus 로고    scopus 로고
    • Proton transfer in benzoic acid crystals: Another look using quantum operator theory
    • Antoniu, D. and Schwartz, S. D. (1998). "Proton transfer in benzoic acid crystals: Another look using quantum operator theory", J. Chem. Phys., 109, 2287-2293.
    • (1998) J. Chem. Phys. , vol.109 , pp. 2287-2293
    • Antoniu, D.1    Schwartz, S.D.2
  • 56
    • 36449007864 scopus 로고
    • The dynamics of hydrogens in double well potentials: The transition of the jump rate from the low temperature quantum-mechanical to the high temperature activated regime
    • Heuer, A. and Haeberlen, U. (1991). "The dynamics of hydrogens in double well potentials: The transition of the jump rate from the low temperature quantum-mechanical to the high temperature activated regime", J. Chem. Phys., 95, 4201-4214.
    • (1991) J. Chem. Phys. , vol.95 , pp. 4201-4214
    • Heuer, A.1    Haeberlen, U.2
  • 57
    • 0000272343 scopus 로고    scopus 로고
    • Quantum proton transfer coupled to a quantum anharmonic mode
    • Karmacharya, R. and Schwartz, S. D. (1999). "Quantum proton transfer coupled to a quantum anharmonic mode", J. Chem. Phys., 110, 7376-7381.
    • (1999) J. Chem. Phys. , vol.110 , pp. 7376-7381
    • Karmacharya, R.1    Schwartz, S.D.2
  • 58
    • 18844402460 scopus 로고
    • Nonlinear generalized Langevin equations
    • Zwanzig, R. (1973). "Nonlinear generalized Langevin equations", J. Stat. Phys., 9, 215.
    • (1973) J. Stat. Phys. , vol.9 , pp. 215
    • Zwanzig, R.1
  • 59
    • 0001632356 scopus 로고    scopus 로고
    • A potential for computer simulation studies of proton transfer in acetylacetone
    • Hinsen, K. and Roux, B. (1997). "A potential for computer simulation studies of proton transfer in acetylacetone", J. Comp. Chem., 18, 368-380.
    • (1997) J. Comp. Chem. , vol.18 , pp. 368-380
    • Hinsen, K.1    Roux, B.2
  • 61
    • 34250930798 scopus 로고
    • Bemerkung über die angenäherte Gültigkeit der klassichen Mechanik innerhalb der Quantenmechanik
    • Ehrenfest, P. (1927). "Bemerkung über die angenäherte Gültigkeit der klassichen Mechanik innerhalb der Quantenmechanik", Z. Phys., 45, 455.
    • (1927) Z. Phys. , vol.45 , pp. 455
    • Ehrenfest, P.1
  • 62
    • 0001030772 scopus 로고    scopus 로고
    • Split integration symplectic method for molecular dynamics integration
    • Janežič, D. and Merzel, F. (1997). "Split integration symplectic method for molecular dynamics integration", J. Chem. Inf. Comp. Sci., 37, 1048-1054.
    • (1997) J. Chem. Inf. Comp. Sci. , vol.37 , pp. 1048-1054
    • Janežič, D.1    Merzel, F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.