-
1
-
-
0024821263
-
Molecular mechanics. The MM3 force field for hydrocarbons. 1
-
DOI 10.1021/ja00205a001
-
N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00205a001 111, 8551 (1989). (Pubitemid 20021795)
-
(1989)
Journal of the American Chemical Society
, vol.111
, Issue.23
, pp. 8551-8566
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
-
2
-
-
0029011701
-
-
JACSAT 0002-7863 10.1021/ja00124a002
-
W. D. Cornell, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00124a002 117, 5179 (1995).
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
-
3
-
-
0042041206
-
-
JACSAT 0002-7863 10.1021/ja00051a040
-
A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00051a040 114, 10024 (1992).
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard Iii, W.A.4
Skiff, W.M.5
-
4
-
-
84986512474
-
-
JCCHDD 0192-8651 10.1002/jcc.540040211
-
B. R. Brooks, J. Comp. Chem. JCCHDD 0192-8651 10.1002/jcc.540040211 4, 187 (1983).
-
(1983)
J. Comp. Chem.
, vol.4
, pp. 187
-
-
Brooks, B.R.1
-
5
-
-
0029011701
-
-
JACSAT 0002-7863 10.1021/ja00124a002
-
W. D. Cornell, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00124a002 117, 5179 (1995).
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
-
6
-
-
0000726819
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.56.632
-
J. Tersoff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.56.632 56, 632 (1986).
-
(1986)
Phys. Rev. Lett.
, vol.56
, pp. 632
-
-
Tersoff, J.1
-
7
-
-
16444366630
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.37.6991
-
J. Tersoff, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.6991 37, 6991 (1988).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 6991
-
-
Tersoff, J.1
-
8
-
-
4244079381
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.29.6443
-
M. S. Daw and M. I. Baskes, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.29.6443 29, 6443 (1984).
-
(1984)
Phys. Rev. B
, vol.29
, pp. 6443
-
-
Daw, M.S.1
Baskes, M.I.2
-
10
-
-
33749125733
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.46.2727
-
M. I. Baskes, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.2727 46, 2727 (1992).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 2727
-
-
Baskes, M.I.1
-
11
-
-
0004161838
-
-
Cambridge University Press, Cambridge
-
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes: The Art of Scientific Computing (Cambridge University Press, Cambridge, 2007).
-
(2007)
Numerical Recipes: The Art of Scientific Computing
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
13
-
-
0001048555
-
-
JCPSA6 0021-9606 10.1063/1.475421
-
D. E. Makarov and H. Metiu, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475421 108, 590 (1998).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 590
-
-
Makarov, D.E.1
Metiu, H.2
-
14
-
-
0345529866
-
-
JCPSA6 0021-9606 10.1063/1.1617271
-
G. G. Maisuradze, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1617271 119, 10002 (2003).
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 10002
-
-
Maisuradze, G.G.1
Thompson, D.L.2
Wagner, A.F.3
Minkoff, M.4
-
15
-
-
4944240292
-
-
JCPSA6 0021-9606 10.1063/1.1777572
-
Y. Guo, A. Kawano, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1777572 121, 5091 (2004).
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5091
-
-
Guo, Y.1
Kawano, A.2
Thompson, D.L.3
Wagner, A.F.4
Minkoff, M.5
-
16
-
-
36449006558
-
-
JCPSA6 0021-9606 10.1063/1.466801
-
J. Ischtwan and M. A. Collins, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466801 100, 8080 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 8080
-
-
Ischtwan, J.1
Collins, M.A.2
-
18
-
-
77950441864
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.104.136403
-
A. P. Bartok, M. C. Payne, R. Kondor, and G. Csanyi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.104.136403 104, 136403 (2010).
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 136403
-
-
Bartok, A.P.1
Payne, M.C.2
Kondor, R.3
Csanyi, G.4
-
22
-
-
0024880831
-
Multilayer feedforward networks are universal approximators
-
DOI 10.1016/0893-6080(89)90020-8
-
K. Hornik, M. Stinchcombe, and H. White, Neural Networks NNETEB 0893-6080 10.1016/0893-6080(89)90020-8 2, 359 (1989). (Pubitemid 20609008)
-
(1989)
Neural Networks
, vol.2
, Issue.5
, pp. 359-366
-
-
Hornik Kurt1
Stinchcombe Maxwell2
White Halbert3
-
23
-
-
0024861871
-
-
MCSYE8 0932-4194 10.1007/BF02551274
-
G. Cybenko, Math. Contr. Sign. Sys. MCSYE8 0932-4194 10.1007/BF02551274 2, 303 (1989).
-
(1989)
Math. Contr. Sign. Sys.
, vol.2
, pp. 303
-
-
Cybenko, G.1
-
24
-
-
80053512754
-
-
1463-9076 10.1039/c1cp21668f
-
J. Behler, Phys. Chem. Chem. Phys. 1463-9076 10.1039/c1cp21668f 13, 17930 (2011).
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 17930
-
-
Behler, J.1
-
26
-
-
84936762668
-
-
1472-0965 10.1039/9781849730884-00001
-
J. Behler, Chem. Model. 1472-0965 10.1039/9781849730884-00001 7, 1 (2010).
-
(2010)
Chem. Model.
, vol.7
, pp. 1
-
-
Behler, J.1
-
27
-
-
34047127421
-
Generalized neural-network representation of high-dimensional potential-energy surfaces
-
DOI 10.1103/PhysRevLett.98.146401
-
J. Behler and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.146401 98, 146401 (2007). (Pubitemid 46517399)
-
(2007)
Physical Review Letters
, vol.98
, Issue.14
, pp. 146401
-
-
Behler, J.1
Parrinello, M.2
-
28
-
-
0012032724
-
-
JPCAFH 1089-5639 10.1021/jp972209d
-
H. Gassner, M. Probst, A. Lauenstein, and K. Hermansson, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp972209d 102, 4596 (1998).
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 4596
-
-
Gassner, H.1
Probst, M.2
Lauenstein, A.3
Hermansson, K.4
-
29
-
-
0031555986
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(97)00448-X
-
K. T. No, B. H. Chang, S. Y. Kim, M. S. Jhon, and H. A. Scheraga, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00448-X 271, 152 (1997).
-
(1997)
Chem. Phys. Lett.
, vol.271
, pp. 152
-
-
No, K.T.1
Chang, B.H.2
Kim, S.Y.3
Jhon, M.S.4
Scheraga, H.A.5
-
30
-
-
0032495943
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(98)00207-3
-
F. V. Prudente and J. J. S. Neto, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00207-3 287, 585 (1998).
-
(1998)
Chem. Phys. Lett.
, vol.287
, pp. 585
-
-
Prudente, F.V.1
Neto, J.J.S.2
-
31
-
-
22944464406
-
Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks
-
DOI 10.1063/1.1850458, 084104
-
L. M. Raff, M. Malshe, M. Hagan, D. I. Doughan, M. G. Rockley, and R. Komanduri, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1850458 122, 084104 (2005). (Pubitemid 41047446)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.8
, pp. 4-16
-
-
Raff, L.M.1
Malshe, M.2
Hagan, M.3
Doughan, D.I.4
Rockley, M.G.5
Komanduri, R.6
-
32
-
-
67249096678
-
-
JCPSA6 0021-9606 10.1063/1.3124802
-
M. Malshe, R. Narulkar, L. M. Raff, M. Hagan, S. Bukkapatnam, P. M. Agrawal, and R. Komanduri, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3124802 130, 184102 (2009).
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 184102
-
-
Malshe, M.1
Narulkar, R.2
Raff, L.M.3
Hagan, M.4
Bukkapatnam, S.5
Agrawal, P.M.6
Komanduri, R.7
-
33
-
-
33646420352
-
-
JPCAFH 1089-5639 10.1021/jp055253z
-
S. Manzhos, X. Wang, R. Dawes, and T. Carrington Jr., J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp055253z 110, 5295 (2006).
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 5295
-
-
Manzhos, S.1
Wang, X.2
Dawes, R.3
Carrington Jr., T.4
-
34
-
-
34547850725
-
Using redundant coordinates to represent potential energy surfaces with lower-dimensional functions
-
DOI 10.1063/1.2746846
-
S. Manzhos and T. Carrington Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2746846 127, 014103 (2007). (Pubitemid 47245116)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.1
, pp. 014103
-
-
Manzhos, S.1
Carrington, T.2
-
35
-
-
19644389243
-
-
JCPSA6 0021-9606 10.1063/1.469597
-
T. B. Blank, S. D. Brown, A. W. Calhoun, and D. J. Doren, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469597 103, 4129 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4129
-
-
Blank, T.B.1
Brown, S.D.2
Calhoun, A.W.3
Doren, D.J.4
-
36
-
-
4444243883
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2004.07.076
-
S. Lorenz, A. Groß, and M. Scheffler, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.07.076 395, 210 (2004).
-
(2004)
Chem. Phys. Lett.
, vol.395
, pp. 210
-
-
Lorenz, S.1
Groß, A.2
Scheffler, M.3
-
37
-
-
77954821901
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.035410
-
C. Carbogno, J. Behler, K. Reuter, and Axel Groß, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.035410 81, 035410 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 035410
-
-
Carbogno, C.1
Behler, J.2
Reuter, K.3
Groß, A.4
-
38
-
-
50849098886
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.096104
-
C. Carbogno, J. Behler, Axel Groß, and K. Reuter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.096104 101, 096104 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 096104
-
-
Carbogno, C.1
Behler, J.2
Groß, A.3
Reuter, K.4
-
39
-
-
33645530442
-
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
-
DOI 10.1103/PhysRevB.73.115431, 115431
-
S. Lorenz, M. Scheffler, and A. Groß, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.115431 73, 115431 (2006). (Pubitemid 43496278)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.73
, Issue.11
, pp. 1-13
-
-
Lorenz, S.1
Scheffler, M.2
Gross, A.3
-
40
-
-
18144407646
-
2 at A1(111): The role of spin selection rules
-
DOI 10.1103/PhysRevLett.94.036104, 036104
-
J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.036104 94, 036104 (2005). (Pubitemid 40618434)
-
(2005)
Physical Review Letters
, vol.94
, Issue.3
, pp. 1-4
-
-
Behler, J.1
Delley, B.2
Lorenz, S.3
Reuter, K.4
Scheffler, M.5
-
41
-
-
34547842566
-
Representing molecule-surface interactions with symmetry-adapted neural networks
-
DOI 10.1063/1.2746232
-
J. Behler, S. Lorenz, and K. Reuter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2746232 127, 014705 (2007). (Pubitemid 47245143)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.1
, pp. 014705
-
-
Behler, J.1
Lorenz, S.2
Reuter, K.3
-
42
-
-
39349085778
-
Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling
-
DOI 10.1063/1.2794338
-
J. Ludwig and D. G. Vlachos, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2794338 127, 154716 (2007). (Pubitemid 351260805)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.15
, pp. 154716
-
-
Ludwig, J.1
Vlachos, D.G.2
-
43
-
-
57049173386
-
-
1572-6657 10.1016/j.jelechem.2008.07.032
-
D. A. R. S. Latino, R. P. S. Fartaria, F. F. M. Freitas, J. Aires-de-Sousa, and F. M. S. S. Fernandes, J. Electroanal. Chem. 1572-6657 10.1016/j.jelechem.2008.07.032 624, 109 (2008).
-
(2008)
J. Electroanal. Chem.
, vol.624
, pp. 109
-
-
Latino, D.A.R.S.1
Fartaria, R.P.S.2
Freitas, F.F.M.3
Aires-De-Sousa, J.4
Fernandes, F.M.S.S.5
-
44
-
-
0000735558
-
+
-
DOI 10.1063/1.477550, PII S0021960698306443
-
F. V. Prudente, P. H. Acioli, and J. J. S. Neto, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477550 109, 8801 (1998). (Pubitemid 128672457)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.20
, pp. 8801-8808
-
-
Prudente, F.V.1
Acioli, P.H.2
Neto, J.J.S.3
-
45
-
-
33748257982
-
A random-sampling high dimensional model representation neural network for building potential energy surfaces
-
DOI 10.1063/1.2336223
-
S. Manzhos and T. Carrington Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2336223 125, 84109 (2006). (Pubitemid 44320043)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.8
, pp. 084109
-
-
Manzhos, S.1
Carrington Jr., T.2
-
49
-
-
47249125256
-
-
JCOMEL 0953-8984 10.1088/0953-8984/20/28/285219
-
E. Sanville, A. Bholoa, R. Smith, and S. D. Kenny, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/28/285219 20, 285219 (2008).
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 285219
-
-
Sanville, E.1
Bholoa, A.2
Smith, R.3
Kenny, S.D.4
-
50
-
-
79953856961
-
-
JCPSA6 0021-9606 10.1063/1.3553717
-
J. Behler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3553717 134, 074106 (2011).
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 074106
-
-
Behler, J.1
-
51
-
-
43249123138
-
Metadynamics simulations of the high-pressure phases of silicon employing a high-dimensional neural network potential
-
DOI 10.1103/PhysRevLett.100.185501
-
J. Behler, R. Martoňák, D. Donadio, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.185501 100, 185501 (2008). (Pubitemid 351654650)
-
(2008)
Physical Review Letters
, vol.100
, Issue.18
, pp. 185501
-
-
Behler, J.1
Martonak, R.2
Donadio, D.3
Parrinello, M.4
-
52
-
-
56749176216
-
-
PSSBBD 0370-1972 10.1002/pssb.200844219
-
J. Behler, R. Martoňák, D. Donadio, and M. Parrinello, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200844219 245, 2618 (2008).
-
(2008)
Phys. Status Solidi B
, vol.245
, pp. 2618
-
-
Behler, J.1
Martoňák, R.2
Donadio, D.3
Parrinello, M.4
-
53
-
-
77955445462
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.184107
-
H. Eshet, R. Z. Khaliullin, T. D. Kuhne, J. Behler, and M. Parrinello, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.184107 81, 184107 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 184107
-
-
Eshet, H.1
Khaliullin, R.Z.2
Kuhne, T.D.3
Behler, J.4
Parrinello, M.5
-
54
-
-
77954915385
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.100103
-
R. Z. Khaliullin, H. Eshet, T. D. Kühne, J. Behler, and M. Parrinello, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.100103 81, 100103 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 100103
-
-
Khaliullin, R.Z.1
Eshet, H.2
Kühne, T.D.3
Behler, J.4
Parrinello, M.5
-
55
-
-
80052069908
-
-
1476-1122 10.1038/nmat3078
-
R. Z. Khaliullin, H. Eshet, T. D. Kühne, J. Behler, and M. Parrinello Nature Materials 1476-1122 10.1038/nmat3078 10, 693 (2011).
-
(2011)
Nature Materials
, vol.10
, pp. 693
-
-
Khaliullin, R.Z.1
Eshet, H.2
Kühne, T.D.3
Behler, J.4
Parrinello, M.5
-
56
-
-
79961106334
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.153101
-
N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.153101 83, 153101 (2011).
-
(2011)
Phys. Rev. B
, vol.83
, pp. 153101
-
-
Artrith, N.1
Morawietz, T.2
Behler, J.3
-
57
-
-
70149102016
-
-
CPHCBZ 0010-4655 10.1016/j.cpc.2009.06.022
-
V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comp. Phys. Comm. CPHCBZ 0010-4655 10.1016/j.cpc.2009.06.022 180, 2175 (2009).
-
(2009)
Comp. Phys. Comm.
, vol.180
, pp. 2175
-
-
Blum, V.1
Gehrke, R.2
Hanke, F.3
Havu, P.4
Havu, V.5
Ren, X.6
Reuter, K.7
Scheffler, M.8
-
61
-
-
40149094650
-
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
-
DOI 10.1063/1.2831790
-
R. Dawes, D. L. Thompson, A. F. Wagner, and M. Minoff, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2831790 128, 084107 (2008). (Pubitemid 351328682)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.8
, pp. 084107
-
-
Dawes, R.1
Thompson, D.L.2
Wagner, A.F.3
Minkoff, M.4
-
63
-
-
84856507956
-
-
See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.045439 for details of the composition of the reference data set.
-
-
-
|