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ORCIDJosep Maria Bofill
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2020 – today
- 2020
[j20]Wolfgang Quapp
, Josep Maria Bofill:
Some Mathematical Reasoning on the Artificial Force Induced Reaction Method. J. Comput. Chem. 41(7): 629-634 (2020)
2010 – 2019
- 2016
- [j19]Wolfgang Quapp, Josep Maria Bofill:
Reaction rates in a theory of mechanochemical pathways. J. Comput. Chem. 37(27): 2467-2478 (2016) - 2011
- [j18]Wolfgang Quapp, Josep Maria Bofill:
Reply to the comment by Sheppard and Henkelman on the nudged elastic band method. J. Comput. Chem. 32(8): 1772-1773 (2011) - 2010
- [j17]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): 2510-2525 (2010) - [j16]Wolfgang Quapp, Josep Maria Bofill:
A comment to the nudged elastic band method. J. Comput. Chem. 31(13): 2526-2531 (2010)
2000 – 2009
- 2007
- [j15]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): 2102-2110 (2007) - [j14]Javier González, Xavier Giménez, Josep Maria Bofill:
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications. J. Comput. Chem. 28(13): 2111-2121 (2007) - 2003
- [j13]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): 1263-1275 (2003) - 2001
- [j12]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): 387-406 (2001) - [j11]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): 541-544 (2001) - [j10]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): 803 (2001) - 2000
- [j9]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): 1375-1386 (2000)
1990 – 1999
- 1999
- [j8]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): 1112-1129 (1999) - [j7]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): 1130-1137 (1999) - 1998
- [j6]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): 349-362 (1998) - [j5]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): 368-376 (1998) - [j4]Emili Besalú, Josep Maria Bofill:
Calculation of clustered eigenvalues of large matrices using variance minimization method. J. Comput. Chem. 19(15): 1777-1785 (1998) - 1997
- [j3]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): 992-1003 (1997) - 1995
- [j2]Josep Maria Bofill, Mónica Comajuan:
Analysis of the Updated Hessian Matrices for Locating Transition Strucutres. J. Comput. Chem. 16(11): 1326-1338 (1995) - 1994
- [j1]Josep Maria Bofill:
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures. J. Comput. Chem. 15(1): 1-11 (1994)
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