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Volumn 136, Issue 17, 2012, Pages

Optimizing transition states via kernel-based machine learning

Author keywords

[No Author keywords available]

Indexed keywords

DISTANCE-BASED; DIVIDING SURFACES; LOW ENERGIES; MACHINE-LEARNING; PRIORI INFORMATION; REACTION MECHANISM; SADDLE POINT; TRANSITION STATE; TRANSITION STATE THEORIES; TRANSMISSION COEFFICIENTS;

EID: 84862891798     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4707167     Document Type: Article
Times cited : (116)

References (29)
  • 1
    • 2142746284 scopus 로고
    • 10.1063/1.1749604
    • H. Eyring, J. Chem. Phys. 3, 107 (1935). 10.1063/1.1749604
    • (1935) J. Chem. Phys. , vol.3 , pp. 107
    • Eyring, H.1
  • 2
    • 0002634919 scopus 로고
    • 10.1039/tf9383400029
    • E. Wigner, Trans. Faraday Soc. 34, 29 (1938). 10.1039/tf9383400029
    • (1938) Trans. Faraday Soc. , vol.34 , pp. 29
    • Wigner, E.1
  • 3
    • 0002258918 scopus 로고
    • 10.1002/SERIES2007
    • J. C. Keck, Adv. Chem. Phys. 13, 85 (1967). 10.1002/SERIES2007
    • (1967) Adv. Chem. Phys. , vol.13 , pp. 85
    • Keck, J.C.1
  • 4
  • 5
    • 28844482583 scopus 로고    scopus 로고
    • Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface
    • DOI 10.1103/PhysRevLett.95.146103, 146103
    • L. Xu, G. Henkelman, C. T. Campbell, and H. Jónsson, Phys. Rev. Lett. 95, 146103 (2005). 10.1103/PhysRevLett.95.146103 (Pubitemid 41777593)
    • (2005) Physical Review Letters , vol.95 , Issue.14 , pp. 1-4
    • Xu, L.1    Henkelman, G.2    Campbell, C.T.3    Jonsson, H.4
  • 6
    • 0035584869 scopus 로고    scopus 로고
    • Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
    • DOI 10.1063/1.1415500
    • G. Henkelman and H. Jónsson, J. Chem. Phys. 115, 9657 (2001). 10.1063/1.1415500 (Pubitemid 33147327)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.21 , pp. 9657-9666
    • Henkelman, G.1    Jonsson, H.2
  • 7
    • 36849123019 scopus 로고
    • 10.1063/1.1750107
    • E. P. Wigner, J. Chem. Phys. 5, 720 (1937). 10.1063/1.1750107
    • (1937) J. Chem. Phys. , vol.5 , pp. 720
    • Wigner, E.P.1
  • 9
  • 10
    • 0011649458 scopus 로고    scopus 로고
    • The geometry of reaction dynamics
    • DOI 10.1088/0951-7715/15/4/301, PII S0951771502275751
    • T. Uzer, C. Jaffé, J. Palacian, P. Yanguas, and S. Wiggins, Nonlinearity 15, 957 (2002). 10.1088/0951-7715/15/4/301 (Pubitemid 37026639)
    • (2002) Nonlinearity , vol.15 , Issue.4 , pp. 957-992
    • Uzer, T.1    Jaffe, C.2    Palacian, J.3    Yanguas, P.4    Wiggins, S.5
  • 11
    • 4544328020 scopus 로고    scopus 로고
    • Direct construction of a dividing surface of minimal flux for multi-degree-of-freedom systems that cannot be recrossed
    • DOI 10.1088/0305-4470/37/35/L02, PII S0305447004785856
    • H. Waalkens and S. Wiggins, J. Phys. A 37, L435 (2004). 10.1088/0305-4470/37/35/L02 (Pubitemid 39234020)
    • (2004) Journal of Physics A: Mathematical and General , vol.37 , Issue.35
    • Waalkens, H.1    Wiggins, S.2
  • 14
    • 27144516738 scopus 로고    scopus 로고
    • Efficient procedure to compute the microcanonical volume of initial conditions that lead to escape trajectories from a multidimensional potential well
    • DOI 10.1103/PhysRevLett.95.084301, 084301
    • H. Waalkens, A. Burbanks, and S. Wiggins, Phys. Rev. Lett. 95, 084301 (2005). 10.1103/PhysRevLett.95.084301 (Pubitemid 41505931)
    • (2005) Physical Review Letters , vol.95 , Issue.8 , pp. 1-4
    • Waalkens, H.1    Burbanks, A.2    Wiggins, S.3
  • 17
    • 34848824629 scopus 로고    scopus 로고
    • Applications of support vector machines in chemistry
    • in (Wiley-VCH), Cha
    • O. Ivanciuc, Applications of support vector machines in chemistry., in Reviews in Computational Chemistry (Wiley-VCH, 2007), Chap., pp. 291-400.
    • (2007) Reviews in Computational Chemistry , pp. 291-400
    • Ivanciuc, O.1
  • 18
    • 34249753618 scopus 로고
    • 10.1023/A:1022627411411
    • C. Cortes and V. Vapnik, Mach. Learn. 20, 273 (1995). 10.1023/A:1022627411411
    • (1995) Mach. Learn. , vol.20 , pp. 273
    • Cortes, C.1    Vapnik, V.2
  • 20
    • 0032098361 scopus 로고    scopus 로고
    • The connection between regularization operators and support vector kernels
    • DOI 10.1016/S0893-6080(98)00032-X, PII S089360809800032X
    • A. Smola, B. Schölkopf, and K.-R. Müller, Neural Networks 11, 637 (1998). 10.1016/S0893-6080(98)00032-X (Pubitemid 28400264)
    • (1998) Neural Networks , vol.11 , Issue.4 , pp. 637-649
    • Smola, A.J.1    Scholkopf, B.2    Muller, K.-R.3
  • 21
    • 84862853280 scopus 로고    scopus 로고
    • See for scikits.learn python module.
    • See http://scikit-learn.sourceforge.net for scikits.learn python module, 2007.
    • (2007)
  • 22
    • 84862905442 scopus 로고    scopus 로고
    • LIBSVM: A library for support vector machines , see.
    • C.-C. Chang and C.-J. Lin, LIBSVM: A library for support vector machines (2001), see http://www.csie.ntu.edu.tw/~cjlin/libsvm.
    • (2001)
    • Chang, C.-C.1    Lin, C.-J.2
  • 26
    • 1442281293 scopus 로고    scopus 로고
    • 10.1063/1.473503
    • A. F. Voter, J. Chem. Phys. 106, 4665 (1997). 10.1063/1.473503
    • (1997) J. Chem. Phys. , vol.106 , pp. 4665
    • Voter, A.F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.