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Volumn 8, Issue 3, 2017, Pages 580-583

Variational Flooding Study of a SN2 Reaction

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ARRHENIUS PLOTS; MOLECULAR DYNAMICS; RATE CONSTANTS; SUBSTITUTION REACTIONS;

EID: 85011333366     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.6b02852     Document Type: Article
Times cited : (29)

References (22)
  • 1
    • 84963548175 scopus 로고    scopus 로고
    • Rethinking the SN2 reaction
    • Xie, J.; Hase, W. L. Rethinking the SN2 reaction Science 2016, 352, 32-33 10.1126/science.aaf5172
    • (2016) Science , vol.352 , pp. 32-33
    • Xie, J.1    Hase, W.L.2
  • 2
    • 4243606192 scopus 로고
    • Unified Approach for Molecular Dynamics and Density-Functional Theory
    • Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474 10.1103/PhysRevLett.55.2471
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471-2474
    • Car, R.1    Parrinello, M.2
  • 3
    • 4143054706 scopus 로고
    • Potential energy surfaces for polyatomic reaction dynamics
    • Truhlar, D. G.; Steckler, R.; Gordon, M. S. Potential energy surfaces for polyatomic reaction dynamics Chem. Rev. 1987, 87, 217-236 10.1021/cr00077a011
    • (1987) Chem. Rev. , vol.87 , pp. 217-236
    • Truhlar, D.G.1    Steckler, R.2    Gordon, M.S.3
  • 4
    • 33748374124 scopus 로고
    • Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
    • Chandler, D. Statistical mechanics of isomerization dynamics in liquids and the transition state approximation J. Chem. Phys. 1978, 68, 2959-2970 10.1063/1.436049
    • (1978) J. Chem. Phys. , vol.68 , pp. 2959-2970
    • Chandler, D.1
  • 5
    • 0000689085 scopus 로고
    • Predicting slow structural transitions in macromolecular systems: Conformational flooding
    • Grubmüller, H. Predicting slow structural transitions in macromolecular systems: Conformational flooding Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 1995, 52, 2893-2906 10.1103/PhysRevE.52.2893
    • (1995) Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. , vol.52 , pp. 2893-2906
    • Grubmüller, H.1
  • 6
    • 0031144465 scopus 로고    scopus 로고
    • Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
    • Voter, A. F. Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events Phys. Rev. Lett. 1997, 78, 3908-3911 10.1103/PhysRevLett.78.3908
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 3908-3911
    • Voter, A.F.1
  • 8
    • 84973369671 scopus 로고    scopus 로고
    • Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint
    • Valsson, O.; Tiwary, P.; Parrinello, M. Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint Annu. Rev. Phys. Chem. 2016, 67, 159-184 10.1146/annurev-physchem-040215-112229
    • (2016) Annu. Rev. Phys. Chem. , vol.67 , pp. 159-184
    • Valsson, O.1    Tiwary, P.2    Parrinello, M.3
  • 9
    • 84907377430 scopus 로고    scopus 로고
    • Variational Approach to Enhanced Sampling and Free Energy Calculations
    • Valsson, O.; Parrinello, M. Variational Approach to Enhanced Sampling and Free Energy Calculations Phys. Rev. Lett. 2014, 113, 090601 10.1103/PhysRevLett.113.090601
    • (2014) Phys. Rev. Lett. , vol.113 , pp. 090601
    • Valsson, O.1    Parrinello, M.2
  • 10
    • 84889779905 scopus 로고    scopus 로고
    • From Metadynamics to Dynamics
    • Tiwary, P.; Parrinello, M. From Metadynamics to Dynamics Phys. Rev. Lett. 2013, 111, 230602 10.1103/PhysRevLett.111.230602
    • (2013) Phys. Rev. Lett. , vol.111 , pp. 230602
    • Tiwary, P.1    Parrinello, M.2
  • 11
    • 84939496072 scopus 로고    scopus 로고
    • Variationally Optimized Free-Energy Flooding for Rate Calculation
    • McCarty, J.; Valsson, O.; Tiwary, P.; Parrinello, M. Variationally Optimized Free-Energy Flooding for Rate Calculation Phys. Rev. Lett. 2015, 115, 070601 10.1103/PhysRevLett.115.070601
    • (2015) Phys. Rev. Lett. , vol.115 , pp. 070601
    • McCarty, J.1    Valsson, O.2    Tiwary, P.3    Parrinello, M.4
  • 12
    • 84955517278 scopus 로고    scopus 로고
    • New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations
    • Fleming, K. L.; Tiwary, P.; Pfaendtner, J. New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations J. Phys. Chem. A 2016, 120, 299-305 10.1021/acs.jpca.5b10667
    • (2016) J. Phys. Chem. A , vol.120 , pp. 299-305
    • Fleming, K.L.1    Tiwary, P.2    Pfaendtner, J.3
  • 13
    • 84969610615 scopus 로고    scopus 로고
    • Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling
    • McCarty, J.; Valsson, O.; Parrinello, M. Bespoke Bias for Obtaining Free Energy Differences within Variationally Enhanced Sampling J. Chem. Theory Comput. 2016, 12, 2162-2169 10.1021/acs.jctc.6b00125
    • (2016) J. Chem. Theory Comput. , vol.12 , pp. 2162-2169
    • McCarty, J.1    Valsson, O.2    Parrinello, M.3
  • 14
    • 84898429568 scopus 로고    scopus 로고
    • Assessing the Reliability of the Dynamics Reconstructed from Metadynamics
    • Salvalaglio, M.; Tiwary, P.; Parrinello, M. Assessing the Reliability of the Dynamics Reconstructed from Metadynamics J. Chem. Theory Comput. 2014, 10, 1420-1425 10.1021/ct500040r
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 1420-1425
    • Salvalaglio, M.1    Tiwary, P.2    Parrinello, M.3
  • 15
    • 84886866093 scopus 로고    scopus 로고
    • Dynamics of the F- + CH3Cl → Cl- + CH3F SN2 reaction on a chemically accurate potential energy surface
    • Szabó, I.; Császár, A. G.; Czakó, G. Dynamics of the F- + CH3Cl → Cl- + CH3F SN2 reaction on a chemically accurate potential energy surface Chem. Sci. 2013, 4, 4362-4370 10.1039/c3sc52157e
    • (2013) Chem. Sci. , vol.4 , pp. 4362-4370
    • Szabó, I.1    Császár, A.G.2    Czakó, G.3
  • 17
    • 0037425884 scopus 로고    scopus 로고
    • An ab initio molecular dynamics study of the SN2 reaction F + CH3Cl → CH3F+Cl
    • Mugnai, M.; Cardini, G.; Schettino, V. An ab initio molecular dynamics study of the SN2 reaction F + CH3Cl → CH3F+Cl J. Chem. Phys. 2003, 118, 2767-2774 10.1063/1.1535212
    • (2003) J. Chem. Phys. , vol.118 , pp. 2767-2774
    • Mugnai, M.1    Cardini, G.2    Schettino, V.3
  • 18
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
    • Stewart, J. J. Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements J. Mol. Model. 2007, 13, 1173-1213 10.1007/s00894-007-0233-4
    • (2007) J. Mol. Model. , vol.13 , pp. 1173-1213
    • Stewart, J.J.1
  • 21
    • 33846086933 scopus 로고    scopus 로고
    • Canonical sampling through velocity rescaling
    • Bussi, G.; Donadio, D.; Parrinello, M. Canonical sampling through velocity rescaling J. Chem. Phys. 2007, 126, 014101 10.1063/1.2408420
    • (2007) J. Chem. Phys. , vol.126 , pp. 014101
    • Bussi, G.1    Donadio, D.2    Parrinello, M.3
  • 22
    • 84906533838 scopus 로고    scopus 로고
    • Burges, C. Bottou, L. Welling, M. Ghahramani, Z. Weinberger, K. Curran Associates, Inc. Red Hook, NY
    • Bach, F.; Moulines, E. In Advances in Neural Information Processing Systems 26; Burges, C.; Bottou, L.; Welling, M.; Ghahramani, Z.; Weinberger, K., Eds.; Curran Associates, Inc.: Red Hook, NY, 2013; pp 773-781.
    • (2013) Advances in Neural Information Processing Systems 26 , pp. 773-781
    • Bach, F.1    Moulines, E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.