Josep Maria Bofill - researchr alias

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Viewing Publication 1 - 19 from 19

2020

Some Mathematical Reasoning on the Artificial Force Induced Reaction MethodWolfgang Quapp, Josep Maria Bofill. jcc, 41(7):629-634, 2020. [doi]

2016

Reaction rates in a theory of mechanochemical pathwaysWolfgang Quapp, Josep Maria Bofill. jcc, 37(27):2467-2478, 2016. [doi]

2011

Reply to the comment by Sheppard and Henkelman on the nudged elastic band methodWolfgang Quapp, Josep Maria Bofill. jcc, 32(8):1772-1773, 2011. [doi]

2010

Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction pathsAntoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill. jcc, 31(13):2510-2525, 2010. [doi]

A comment to the nudged elastic band methodWolfgang Quapp, Josep Maria Bofill. jcc, 31(13):2526-2531, 2010. [doi]

2007

Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational detailsJavier González, Xavier Giménez, Josep Maria Bofill. jcc, 28(13):2102-2110, 2007. [doi]

Algorithm to evaluate rate constants for polyatomic chemical reactions. II. ApplicationsJavier González, Xavier Giménez, Josep Maria Bofill. jcc, 28(13):2111-2121, 2007. [doi]

2001

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition statesJosep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet. jcc, 22(7):803, 2001. [doi]

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition statesJosep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet. jcc, 22(4):387-406, 2001. [doi]

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. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406]Josep Maria Bofill. jcc, 22(5):541-544, 2001. [doi]

2000

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithmsJosep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas. jcc, 21(15):1375-1386, 2000. [doi]

1999

Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxiraneJosep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet. jcc, 20(11):1130-1137, 1999. [doi]

Prediction of approximate transition states by Bell-Evans-Polanyi principle: IJosep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet. jcc, 20(11):1112-1129, 1999. [doi]

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 pointsJosep Maria Anglada, Josep Maria Bofill. jcc, 19(3):349-362, 1998. [doi]

Calculation of clustered eigenvalues of large matrices using variance minimization methodEmili Besalú, Josep Maria Bofill. jcc, 19(15):1777-1785, 1998. [doi]

Analysis of the convergence of the general coupling operator method for one-configuration-type wave functionsJosep Maria Bofill, Hugo Bono, Jaime Rubio. jcc, 19(3):368-376, 1998. [doi]

1997

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfacesJosep Maria Anglada, Josep Maria Bofill. jcc, 18(8):992-1003, 1997. [doi]

1995

Analysis of the Updated Hessian Matrices for Locating Transition StrucutresJosep Maria Bofill, Mónica Comajuan. jcc, 16(11):1326-1338, 1995.

1994

Updated Hessian Matrix and the Restricted Step Method for Locating Transition StructuresJosep Maria Bofill. jcc, 15(1):1-11, 1994.

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