Josep Maria Bofill
Orcid: 0000-0002-0974-4618
According to our database1,
Josep Maria Bofill
authored at least 19 papers
between 1994 and 2020.
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Bibliography
2020
J. Comput. Chem., 2020
2016
2011
J. Comput. Chem., 2011
2010
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., 2010
2007
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications.
J. Comput. Chem., 2007
Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details.
J. Comput. Chem., 2007
2003
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.
J. Comput. Chem., 2003
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].
J. Comput. Chem., 2001
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
J. Comput. Chem., 2001
2000
Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.
J. Comput. Chem., 2000
1999
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane.
J. Comput. Chem., 1999
J. Comput. Chem., 1999
1998
Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions.
J. Comput. Chem., 1998
Calculation of clustered eigenvalues of large matrices using variance minimization method.
J. Comput. Chem., 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.
J. Comput. Chem., 1998
1997
A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.
J. Comput. Chem., 1997
1995
J. Comput. Chem., 1995
1994
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures.
J. Comput. Chem., 1994