Josep Maria Bofill

Publication Activity (10 Years)

Years Active: 1994-2020
Publications (10 Years): 2

Top Topics

Top Venues

J. Comput. Chem.

Publications

Wolfgang Quapp, Josep Maria Bofill
Some Mathematical Reasoning on the Artificial Force Induced Reaction Method. J. Comput. Chem. 41 (7) (2020)
Wolfgang Quapp, Josep Maria Bofill
Reaction rates in a theory of mechanochemical pathways. J. Comput. Chem. 37 (27) (2016)
Wolfgang Quapp, Josep Maria Bofill
Reply to the comment by Sheppard and Henkelman on the nudged elastic band method. J. Comput. Chem. 32 (8) (2011)
Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill
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. 31 (13) (2010)
Wolfgang Quapp, Josep Maria Bofill
A comment to the nudged elastic band method. J. Comput. Chem. 31 (13) (2010)
Javier González, Xavier Giménez, Josep Maria Bofill
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications. J. Comput. Chem. 28 (13) (2007)
Javier González, Xavier Giménez, Josep Maria Bofill
Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details. J. Comput. Chem. 28 (13) (2007)
Carles Curutchet, Josep Maria Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. J. Comput. Chem. 24 (10) (2003)
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. J. Comput. Chem. 22 (4) (2001)
Josep Maria Bofill
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. 22 (5) (2001)
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states. J. Comput. Chem. 22 (7) (2001)
Josep Maria Bofill, Ibério de Pinho Ribeiro Moreira, Josep Maria Anglada, Francesc Illas
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms. J. Comput. Chem. 21 (15) (2000)
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: I. J. Comput. Chem. 20 (11) (1999)
Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane. J. Comput. Chem. 20 (11) (1999)
Josep Maria Anglada, Josep Maria Bofill
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. 19 (3) (1998)
Josep Maria Bofill, Hugo Bono, Jaime Rubio-Martinez
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions. J. Comput. Chem. 19 (3) (1998)
Emili Besalú, Josep Maria Bofill
Calculation of clustered eigenvalues of large matrices using variance minimization method. J. Comput. Chem. 19 (15) (1998)
Josep Maria Anglada, Josep Maria Bofill
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces. J. Comput. Chem. 18 (8) (1997)
Josep Maria Bofill, Mónica Comajuan
Analysis of the Updated Hessian Matrices for Locating Transition Strucutres. J. Comput. Chem. 16 (11) (1995)
Josep Maria Bofill
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures. J. Comput. Chem. 15 (1) (1994)