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Anglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon (1999) Prediction of approximate transition states by Bell-Evans-Polanyi principle: I. Journal of Computational Chemistry, 20 (11). 1112-1129 doi:10.1002/(sici)1096-987x(199908)20:11<1112::aid-jcc2>3.0.co;2-2

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Reference TypeJournal (article/letter/editorial)
TitlePrediction of approximate transition states by Bell-Evans-Polanyi principle: I
JournalJournal of Computational Chemistry
AuthorsAnglada, Josep MariaAuthor
Besal�, EmiliAuthor
Bofill, Josep MariaAuthor
Crehuet, RamonAuthor
Year1999 (August)Volume20
Issue11
PublisherWiley
DOIdoi:10.1002/(sici)1096-987x(199908)20:11<1112::aid-jcc2>3.0.co;2-2Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3147147Long-form Identifiermindat:1:5:3147147:3
GUID0
Full ReferenceAnglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon (1999) Prediction of approximate transition states by Bell-Evans-Polanyi principle: I. Journal of Computational Chemistry, 20 (11). 1112-1129 doi:10.1002/(sici)1096-987x(199908)20:11<1112::aid-jcc2>3.0.co;2-2
Plain TextAnglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon (1999) Prediction of approximate transition states by Bell-Evans-Polanyi principle: I. Journal of Computational Chemistry, 20 (11). 1112-1129 doi:10.1002/(sici)1096-987x(199908)20:113.0.co;2-2
In(1999, August) Journal of Computational Chemistry Vol. 20 (11) Wiley

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Anglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon (1999) Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane. Journal of Computational Chemistry, 20 (11). 1130-1137 doi:10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3
Anglada, Josep Maria, Besal�, Emili, Bofill, Josep Maria, Crehuet, Ramon (2001) On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. Journal of Computational Chemistry, 22 (4). 387-406 doi:10.1002/1096-987x(200103)22:4<387::aid-jcc1010>3.0.co;2-r
Besal�, Emili, Bofill, Josep Maria (1998) Calculation of clustered eigenvalues of large matrices using variance minimization method. Journal of Computational Chemistry, 19 (15). 1777-1785 doi:10.1002/(sici)1096-987x(19981130)19:15<1777::aid-jcc9>3.0.co;2-k
Anglada, Josep Maria, Besalú, Emili, Bofill, Josep Maria, Crehuet, Ramon (2001) On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. Journal of Computational Chemistry, 22 (7). 803 doi:10.1002/jcc.1045
Bofill, Josep Maria (2001) Reply on the comment ?On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states? [by J. M. Anglada, E. Besal�, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406]. Journal of Computational Chemistry, 22 (5). 541-544 doi:10.1002/1096-987x(20010415)22:5<541::aid-jcc1026>3.0.co;2-4
Anglada, Josep M., Crehuet, Ramon, Bofill, Josep Maria (1999) The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism. Chemistry - A European Journal, 5 (6). 1809-1822 doi:10.1002/(sici)1521-3765(19990604)5:6<1809::aid-chem1809>3.0.co;2-n
Anglada, Josep Maria, Bofill, Josep Maria (1997) A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces. Journal of Computational Chemistry, 18 (8). 992-1003 doi:10.1002/(sici)1096-987x(199706)18:8<992::aid-jcc3>3.0.co;2-l
Anglada, Josep Maria, Bofill, Josep Maria (1998) How good is a Broyden-Fletcher-Goldfarb-Shanno-like update Hessian formula to locate transition structures? Specific reformulation of Broyden-Fletcher-Goldfarb-Shanno for optimizing saddle points. Journal of Computational Chemistry, 19 (3). 349-362 doi:10.1002/(sici)1096-987x(199802)19:3<349::aid-jcc8>3.0.co;2-t
Bofill, Josep Maria, Moreira, Ib�rio de Pinho Ribeiro, Anglada, Josep Maria, Illas, Francesc (2000) Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms. Journal of Computational Chemistry, 21 (15). 1375-1386 doi:10.1002/1096-987x(20001130)21:15<1375::aid-jcc5>3.0.co;2-2
Cruz Hern�ndez, Norge, Sanz, Javier Fdez. (1999) Ab initio compact group model potentials for describing environment effects in cluster calculations. Journal of Computational Chemistry, 20 (11). 1145-1152 doi:10.1002/(sici)1096-987x(199908)20:11<1145::aid-jcc5>3.0.co;2-i
Rega, Nadia, Cossi, Maurizio, Barone, Vincenzo (1999) Improving performance of polarizable continuum model for study of large molecules in solution. Journal of Computational Chemistry, 20 (11). 1186-1198 doi:10.1002/(sici)1096-987x(199908)20:11<1186::aid-jcc9>3.0.co;2-#
 
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