Works matching AU Bofill, Josep Maria

Results: 52

Adjusting UV‐Vis Spectrum of Alizarin by Insertion of Auxochromes.

Published in:

ChemistryOpen, 2024, v. 13, n. 8, p. 1, doi. 10.1002/open.202400030

By:

Noori, Zahra;
de P. R. Moreira, Ibério;
Bofill, Josep Maria;
Poater, Jordi

Publication type:

Article

On the Mechanism of Phenolic Formylation Mediated by TiCl<sub>4</sub> Complexes: Existence of Diradical Intermediates Induced by Valence Tautomerism.

Published in:

European Journal of Organic Chemistry, 2015, v. 2015, n. 10, p. 2111, doi. 10.1002/ejoc.201403548

By:

Heras, Carlos;
Ramos‐Tomillero, Iván;
Caballero, Marc;
Paradís‐Bas, Marta;
Nicolás, Ernesto;
Albericio, Fernando;
de P. R. Moreira, Ibério;
Bofill, Josep Maria

Publication type:

Article

Algorithm to evaluate rate constants for polyatomic chemical reactions. I. Theory and computational details.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2102, doi. 10.1002/jcc.20728

By:

González, Javier;
Giménez, Xavier;
Bofill, Josep Maria

Publication type:

Article

Algorithm to evaluate rate constants for polyatomic chemical reactions. II. Applications.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 13, p. 2111, doi. 10.1002/jcc.20729

By:

González, Javier;
Giménez, Xavier;
Bofill, Josep Maria

Publication type:

Article

Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 10, p. 1263

By:

Carles Curutchet;
Josep María Bofill;
Begoña Hernández;
Modesto Orozco;
F. Javier Luque

Publication type:

Article

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 803, doi. 10.1002/jcc.1045

By:

Anglada, Josep Maria;
Besalú, Emili;
Bofill, Josep Maria;
Crehuet, Ramon

Publication type:

Article

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].

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 541, doi. 10.1002/1096-987X(20010415)22:5<541::AID-JCC1026>3.0.CO;2-4

By:

Bofill, Josep Maria

Publication type:

Article

On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 4, p. 387, doi. 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO;2-R

By:

Anglada, Josep Maria;
Besalú, Emili;
Bofill, Josep Maria;
Crehuet, Ramon

Publication type:

Article

Accurate and efficient determination of higher roots in diagonalization of large matrices based in function restricted optimization algorithms.

Published in:

Journal of Computational Chemistry, 2000, v. 21, n. 15, p. 1375, doi. 10.1002/1096-987X(20001130)21:15<1375::AID-JCC5>3.0.CO;2-2

By:

Bofill, Josep Maria;
Moreira, Ibério de Pinho Ribeiro;
Anglada, Josep Maria;
Illas, Francesc

Publication type:

Article

Prediction of approximate transition states by Bell-Evans-Polanyi principle: I.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 11, p. 1112, doi. 10.1002/(SICI)1096-987X(199908)20:11<1112::AID-JCC2>3.0.CO;2-2

By:

Anglada, Josep Maria;
Besalú, Emili;
Bofill, Josep Maria;
Crehuet, Ramon

Publication type:

Article

Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 11, p. 1130, doi. 10.1002/(SICI)1096-987X(199908)20:11<1130::AID-JCC3>3.0.CO;2-3

By:

Anglada, Josep Maria;
Besalú, Emili;
Bofill, Josep Maria;
Crehuet, Ramon

Publication type:

Article

Calculation of clustered eigenvalues of large matrices using variance minimization method.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 15, p. 1777, doi. 10.1002/(SICI)1096-987X(19981130)19:15<1777::AID-JCC9>3.0.CO;2-K

By:

Besalú, Emili;
Bofill, Josep Maria

Publication type:

Article

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.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 349, doi. 10.1002/(SICI)1096-987X(199802)19:3<349::AID-JCC8>3.0.CO;2-T

By:

Anglada, Josep Maria;
Bofill, Josep Maria

Publication type:

Article

Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 3, p. 368, doi. 10.1002/(SICI)1096-987X(199802)19:3<368::AID-JCC10>3.0.CO;2-E

By:

Bofill, Josep Maria;
Bono, Hugo;
Rubio, Jaime

Publication type:

Article

A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 8, p. 992, doi. 10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO;2-L

By:

Anglada, Josep Maria;
Bofill, Josep Maria

Publication type:

Article

Analysis of the updated Hessian matrices for locating transition structures.

Published in:

Journal of Computational Chemistry, 1995, v. 16, n. 11, p. 1326, doi. 10.1002/jcc.540161103

By:

Bofill, Josep Maria;
Comajuan, Móanica

Publication type:

Article

Updated Hessian matrix and the restricted step method for locating transition structures.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 1, p. 1, doi. 10.1002/jcc.540150102

By:

Bofill, Josep Maria

Publication type:

Article

Remarks on the exact energy functional for fermions: an analysis using the Löwdin partitioning technique.

Published in:

Molecular Physics, 2014, v. 112, n. 5/6, p. 809, doi. 10.1080/00268976.2013.868058

By:

Caballero, Marc;
Moreira, Ibério de P.R.;
Bofill, Josep Maria

Publication type:

Article

On the evaluation of selected eigenpairs of large matrices based on function optimization algorithms.

Published in:

Molecular Physics, 2003, v. 101, n. 1/2, p. 45, doi. 10.1080/00268970210162808

By:

Bofill, Josep Maria;
Illas, Francesc

Publication type:

Article

Calculus of variations as a basic tool for modelling of reaction paths and localisation of stationary points on potential energy surfaces.

Published in:

Molecular Physics, 2020, v. 118, n. 12, p. 1, doi. 10.1080/00268976.2019.1667035

By:

Bofill, Josep Maria;
Quapp, Wolfgang

Publication type:

Article

A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 51, doi. 10.1007/s00214-009-0548-6

By:

González, María F.;
Aguilar-Mogas, Antoni;
González, Javier;
Crehuet, Ramon;
Anglada, Josep M.;
Bofill, Josep Maria;
Giménez, Xavier

Publication type:

Article

The 65th birthday of Professor Santiago Olivella Nello.

Published in:

2009

By:

Anglada, Josep;
Bofill, Josep Maria;
Lluch, José M.

Publication type:

Editorial

Narcissistic reaction pathways: an example of Maxwell’s theorem of geometrical optics applied to the intrinsic reaction coordinate model.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 5/6, p. 279, doi. 10.1007/s00214-008-0475-y

By:

Llunell, Miquel;
Alemany, Pere;
Bofill, Josep Maria

Publication type:

Article

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 4/5, p. 587, doi. 10.1007/s00214-006-0104-6

By:

Illas, Francesc;
Moreira, Ibério de P. R.;
Bofill, Josep Maria;
Filatov, Michael

Publication type:

Article

Generalized reaction-path Hamiltonian dynamics.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 2, p. 75, doi. 10.1007/s00214-004-0571-6

By:

González, Javoer;
Giménez, Xavier;
Bofill, Josep Maria

Publication type:

Article

The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism.

Published in:

Chemistry - A European Journal, 1999, v. 5, n. 6, p. 1809, doi. 10.1002/(SICI)1521-3765(19990604)5:6<1809::AID-CHEM1809>3.0.CO;2-N

By:

Anglada, Josep M.;
Crehuet, Ramon;
Bofill, Josep Maria

Publication type:

Article

An Analysis of Some Properties and the Use of the Twist Map for the Finite Frenkel–Kontorova Model.

Published in:

Electronics (2079-9292), 2022, v. 11, n. 20, p. 3295, doi. 10.3390/electronics11203295

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Toward a theory of mechanochemistry: Simple models from the very beginnings.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 23, p. N.PAG, doi. 10.1002/qua.25775

By:

Quapp, Wolfgang;
Bofill, Josep Maria;
Ribas‐Ariño, Jordi

Publication type:

Article

Mechanochemistry on the Müller–Brown surface by Newton trajectories.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 8, p. 1, doi. 10.1002/qua.25522

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Fully Conjugated Heteroatomic Non- and Quasi-Alternant Polyradicals.

Published in:

Chemistry (2624-8549), 2025, v. 7, n. 2, p. 45, doi. 10.3390/chemistry7020045

By:

Betkhoshvili, Sergi;
Poater, Jordi;
Moreira, Ibério de P. R.;
Bofill, Josep Maria

Publication type:

Article

The movement of a one-dimensional Wigner solid explained by a modified Frenkel-Kontorova model.

Published in:

European Physical Journal B: Condensed Matter, 2020, v. 93, n. 12, p. 1, doi. 10.1140/epjb/e2020-10421-x

By:

Quapp, Wolfgang;
Lin, Jui-Yin;
Bofill, Josep Maria

Publication type:

Article

A model for a driven Frenkel–Kontorova chain.

Published in:

European Physical Journal B: Condensed Matter, 2019, v. 92, n. 5, p. N.PAG, doi. 10.1140/epjb/e2019-90703-0

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Reaction rates in a theory of mechanochemical pathways.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 27, p. 2467, doi. 10.1002/jcc.24470

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 8, p. 1772, doi. 10.1002/jcc.21746

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2510, doi. 10.1002/jcc.21539

By:

AGUILAR-MOGAS, ANTONI;
GIMÉNEZ, XAVIER;
BOFILL, JOSEP MARIA

Publication type:

Article

A comment to the nudged elastic band method.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 13, p. 2526, doi. 10.1002/jcc.21540

By:

QUAPP, WOLFGANG;
BOFILL, JOSEP MARIA

Publication type:

Article

Differential Behavior of Amino-Imino Constitutional Isomers in Nonlinear Optical Processes.

Published in:

ChemPhysChem, 2010, v. 11, n. 4, p. 912, doi. 10.1002/cphc.200900616

By:

Latorre, Sonia;
Moreira, Ibério de P. R.;
Villacampa, Belén;
Julià, Lluís;
Velasco, Dolores;
Bofill, Josep Maria;
López-Calahorra, Francisco

Publication type:

Article

Conformational Analysis of Molecular Machines: Internal Rotation and Enantiomerization in Triptycyl[3]helicene.

Published in:

ChemPhysChem, 2008, v. 9, n. 8, p. 1117, doi. 10.1002/cphc.200800052

By:

Llunell, Miquel;
Alemany, Pere;
Bofill, Josep Maria

Publication type:

Article

Optimal Oriented External Electric Fields to Trigger a Barrierless Oxaphosphetane Ring Opening Step of the Wittig Reaction.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202400173

By:

Bofill, Josep Maria;
Severi, Marco;
Quapp, Wolfgang;
Ribas‐Ariño, Jordi;
de P. R. Moreira, Ibério;
Albareda, Guillermo

Publication type:

Article

On the restricted step method coupled with the augmented Hessian for the search of stationary points of any continuous function.

Published in:

International Journal of Quantum Chemistry, 1996, v. 62, n. 2, p. 153, doi. 10.1002/(SICI)1097-461X(1997)62:2<153::AID-QUA3>3.0.CO;2-V

By:

Anglada, Josep Maria;
Bofill, Josep Maria

Publication type:

Article

Some Mathematical Reasoning on the Artificial Force Induced Reaction Method.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 7, p. 629, doi. 10.1002/jcc.26115

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article

Formylation of Electron-Rich Aromatic Rings Mediated by Dichloromethyl Methyl Ether and TiCl<sub>4</sub>: Scope and Limitations.

Published in:

Molecules, 2015, v. 20, n. 4, p. 5409, doi. 10.3390/molecules20045409

By:

Ramos-Tomillero, Iván;
Paradís-Bas, Marta;
de Pinho Ribeiro Moreira, Ibério;
Bofill, Josep María;
Nicolás, Ernesto;
Albericio, Fernando

Publication type:

Article

Time-optimal control of a solid-state spin amidst dynamical quantum wind.

Published in:

NPJ Quantum Information, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41534-024-00912-y

By:

Dong, Yang;
Jiang, Wang;
Gao, Xue-Dong;
Yu, Cui;
Liu, Yong;
Zhang, Shao-Chun;
Chen, Xiang-Dong;
Moreira, Ibério de P. R.;
Bofill, Josep Maria;
Sentís, Gael;
Ramos, Ramón;
Albareda, Guillermo;
Guo, Guang-Can;
Sun, Fang-Wen

Publication type:

Article

Embedding of the saddle point of index two on the PES of the ring opening of cyclobutene.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 23, p. 1635, doi. 10.1002/qua.24996

By:

Quapp, Wolfgang;
Maria Bofill, Josep

Publication type:

Article

An ab initio theoretical approach to the gas phase decomposition of C.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 2, p. 493, doi. 10.1002/qua.22668

By:

Lucas, Jose Maria;
de Andrés, Jaime;
Albertí, Margarita;
Bofill, Josep Maria;
Aguilar‐Navarro, Antonio

Publication type:

Article

Geometry optimization and transition state search in enzymes: Different options in the microiterative method.

Published in:

International Journal of Quantum Chemistry, 2004, v. 98, n. 4, p. 367, doi. 10.1002/qua.20072

By:

Prat‐Resina, Xavier;
Bofill, Josep Maria;
González‐Lafont, Àngels;
Lluch, José M.

Publication type:

Article

Remarks on the updated Hessian matrix methods.

Published in:

International Journal of Quantum Chemistry, 2003, v. 94, n. 6, p. 324, doi. 10.1002/qua.10709

By:

Bofill, Josep Maria

Publication type:

Article

A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02959-0

By:

Bofill, Josep Maria;
Quapp, Wolfgang;
Albareda, Guillem;
Moreira, Ibério de P. R.;
Ribas-Ariño, Jordi;
Severi, Marco

Publication type:

Article

Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 6, p. 1, doi. 10.1007/s00214-018-2246-8

By:

Albareda, Guillem;
Bofill, Josep Maria;
Moreira, Ibério de P. R.;
Quapp, Wolfgang;
Rubio-Martínez, Jaime

Publication type:

Article

A contribution to a theory of mechanochemical pathways by means of Newton trajectories.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1880-2

By:

Quapp, Wolfgang;
Bofill, Josep Maria

Publication type:

Article