Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures. - Josep Maria Bofill (J. Comput. Chem., 1994)

Analysis of the Updated Hessian Matrices for Locating Transition Strucutres. - Josep Maria Bofill; Mónica Comajuan (J. Comput. Chem., 1995)

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces. - Josep Maria Anglada; Josep Maria Bofill (J. Comput. Chem., 1997)

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. - Josep Maria Anglada; Josep Maria Bofill (J. Comput. Chem., 1998)

Calculation of clustered eigenvalues of large matrices using variance minimization method. - Emili Besalú; Josep Maria Bofill (J. Comput. Chem., 1998)

Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions. - Josep Maria Bofill; Hugo Bono; Jaime Rubio-Martinez (J. Comput. Chem., 1998)

Prediction of approximate transition states by Bell-Evans-Polanyi principle: I. - Josep Maria Anglada; Emili Besalú; Josep Maria Bofill; Ramon Crehuet (J. Comput. Chem., 1999)

Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane. - Josep Maria Anglada; Emili Besalú; Josep Maria Bofill; Ramon Crehuet (J. Comput. Chem., 1999)

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms. - Josep Maria Bofill; Ibério de Pinho Ribeiro Moreira; Josep Maria Anglada; Francesc Illas (J. Comput. Chem., 2000)

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. - Josep Maria Anglada; Emili Besalú; Josep Maria Bofill; Ramon Crehuet (J. Comput. Chem., 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. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406]. - Josep Maria Bofill (J. Comput. Chem., 2001)

Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. - Carles Curutchet; Josep Maria Bofill; Begoña Hernández; Modesto Orozco; F. Javier Luque (J. Comput. Chem., 2003)

Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details. - Javier González 004; Xavier Giménez; Josep Maria Bofill (J. Comput. Chem., 2007)

Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications. - Javier González 004; Xavier Giménez; Josep Maria Bofill (J. Comput. Chem., 2007)

Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths. - Antoni Aguilar-Mogas; Xavier Giménez; Josep Maria Bofill (J. Comput. Chem., 2010)

A comment to the nudged elastic band method. - Wolfgang Quapp; Josep Maria Bofill (J. Comput. Chem., 2010)

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method. - Wolfgang Quapp; Josep Maria Bofill (J. Comput. Chem., 2011)

Reaction rates in a theory of mechanochemical pathways. - Wolfgang Quapp; Josep Maria Bofill (J. Comput. Chem., 2016)

Some Mathematical Reasoning on the Artificial Force Induced Reaction Method. - Wolfgang Quapp; Josep Maria Bofill (J. Comput. Chem., 2020)