Josep Maria Bofill

20 papers Journal 20
YearRankTypeTitle / Venue / Authors
2020 J jnl
Some Mathematical Reasoning on the Artificial Force Induced Reaction Method.
J. Comput. Chem.
Wolfgang Quapp, Josep Maria Bofill
2016 J jnl
Reaction rates in a theory of mechanochemical pathways.
J. Comput. Chem.
Wolfgang Quapp, Josep Maria Bofill
2011 J jnl
Reply to the comment by Sheppard and Henkelman on the nudged elastic band method.
J. Comput. Chem.
Wolfgang Quapp, Josep Maria Bofill
2010 J jnl
A comment to the nudged elastic band method.
J. Comput. Chem.
Wolfgang Quapp, Josep Maria Bofill
2010 J jnl
Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths.
J. Comput. Chem.
Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill
2007 J jnl
Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details.
J. Comput. Chem.
Javier González, Xavier Giménez, Josep Maria Bofill
2007 J jnl
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications.
J. Comput. Chem.
Javier González, Xavier Giménez, Josep Maria Bofill
2003 J jnl
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.
J. Comput. Chem.
Carles Curutchet, Josep Maria Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque
2001 J jnl
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
J. Comput. Chem.
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
2001 J jnl
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
J. Comput. Chem.
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
2001 J jnl
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].
J. Comput. Chem.
Josep Maria Bofill
2000 J jnl
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.
J. Comput. Chem.
Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas
1999 J jnl
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I.
J. Comput. Chem.
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
1999 J jnl
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane.
J. Comput. Chem.
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
1998 J jnl
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions.
J. Comput. Chem.
Josep Maria Bofill, Hugo Bono, Jaime Rubio-Martinez
1998 J jnl
Calculation of clustered eigenvalues of large matrices using variance minimization method.
J. Comput. Chem.
Emili Besalú, Josep Maria Bofill
1998 J jnl
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.
J. Comput. Chem.
Josep Maria Anglada, Josep Maria Bofill
1997 J jnl
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.
J. Comput. Chem.
Josep Maria Anglada, Josep Maria Bofill
1995 J jnl
Analysis of the Updated Hessian Matrices for Locating Transition Strucutres.
J. Comput. Chem.
Josep Maria Bofill, Mónica Comajuan
1994 J jnl
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures.
J. Comput. Chem.
Josep Maria Bofill