J. M. Bofill

发表

Calculation of clustered eigenvalues of large matrices using variance minimization method

E. Besalú, J. M. Bofill, 1998, J. Comput. Chem..

Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states.

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2019, Journal of chemical theory and computation.

A restricted quantum reaction path Hamiltonian: theory, discrete variable representation propagation algorithm, and applications.

J. M. Bofill, X. Giménez, Javier González, 2009, The Journal of chemical physics.

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

J. M. Bofill, W. Quapp, J. Rubio-Martínez, 2018, Theoretical Chemistry Accounts.

On the Reaction Path Hamiltonian for Polyatomic Molecules

J. M. Bofill, Javier González, ‡‖ and Xavier Giménez, 2001 .

An updated Hessian formula for optimizing transition structures which explicitly contains the potential structure of the desired transition vector

J. M. Bofill, 1996 .

Finding transition states using reduced potential-energy surfaces

Josep Maria Bofill, J. M. Bofill, J. Anglada, 2001 .

Remarks on the updated Hessian matrix methods

J. M. Bofill, 2003 .

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis.

J. M. Bofill, W. Quapp, J. Ribas-Ariño, 2017, The Journal of chemical physics.

Locating transition states on potential energy surfaces by the gentlest ascent dynamics

J. M. Bofill, W. Quapp, M. Caballero, 2013 .

Theoretical Prediction of Benzyne-Like Species in Pyrene Diradicals

F. Illas, J. M. Bofill, J. Martínez-Magadán, 2004 .

Analysis of the Valley-Ridge inflection points through the partitioning technique of the Hessian eigenvalue equation

J. M. Bofill, W. Quapp, 2013, Journal of Mathematical Chemistry.

Comment on "Exploring Potential Energy Surface with External Forces".

J. M. Bofill, W. Quapp, 2019, Journal of chemical theory and computation.

Use of Onium Salt-Based Coupling Reagents in Peptide Synthesis1

J. M. Bofill, F. Albericio, A. El‐Faham, 1998 .

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

J. M. Bofill, W. Quapp, 2020, Molecular Physics.

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

J. M. Bofill, W. Quapp, 2015 .

The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path

J. M. Bofill, W. Quapp, 2015, Theoretical Chemistry Accounts.

The Mechanism of Methoxy Radical Oxidation by O2 in the Gas Phase. Computational Evidence for Direct H Atom Transfer Assisted by an Intermolecular Noncovalent O···O Bonding Interaction

J. M. Bofill, S. Olivella, J. Anglada, 1999 .

Description of zero field steps on the potential energy surface of a Frenkel-Kontorova model for annular Josephson junction arrays

J. M. Bofill, W. Quapp, 2021, The European Physical Journal B.

On the implementation of the Runge-Kutta-Fehlberg algorithm to integrate intrinsic reaction coordinate paths

J. M. Bofill, X. Giménez, Antoni Aguilar-Mogas, 2006 .

Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site

F. Illas, J. M. Bofill, J. Malrieu, 2002 .

The reaction between HO and (H2O)n (n = 1, 3) clusters: reaction mechanisms and tunneling effects

J. M. Bofill, R. Crehuet, X. Giménez, 2011 .

Generalized product functions: energy analytic derivatives. The variational theory of subsystems as a guide for solvation models

J. M. Bofill, 1996 .

Unimolecular Isomerizations and Oxygen Atom Loss in Formaldehyde and Acetaldehyde Carbonyl Oxides. A Theoretical Investigation

J. M. Bofill, S. Olivella, J. Anglada, 1996 .

Point-dipole approximation of the exciton coupling model versus type of bonding and of excitons in porphyrin supramolecular structures.

J. M. Bofill, J. Crusats, J. Ribó, 2001, Chemistry.

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

E. Besalú, J. M. Bofill, R. Crehuet, 2001, J. Comput. Chem..

Local aromaticity of the lowest-lying singlet States of [N]acenes (N = 6-9).

J. M. Bofill, M. Solà, Jordi Poater, 2005, The journal of physical chemistry. A.

Differential behavior of amino-imino constitutional isomers in nonlinear optical processes.

J. M. Bofill, I. P. R. Moreira, B. Villacampa, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Local aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n = 1-9).

G. Portella, J. M. Bofill, M. Solà, 2005, The Journal of organic chemistry.

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

F. Illas, J. M. Bofill, I. P. R. Moreira, 2000, J. Comput. Chem..

Highly Adiabatic Time-Optimal Quantum Driving at Low Energy Cost

J. M. Bofill, I. P. R. Moreira, G. Albareda, 2022, Physical Review Letters.

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes.

J. M. Bofill, W. Quapp, P. Alemany, 2019, Physical chemistry chemical physics : PCCP.

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

E. Besalú, J. M. Bofill, R. Crehuet, 2001, J. Comput. Chem..

Crossed molecular beams study of inelastic non-adiabatic processes in gas phase collisions between sodium ions and ZnBr2 molecules in the 0.10-3.50 keV energy range.

J. M. Bofill, M. Albertí, A. Aguilar, 2012, The Journal of chemical physics.

Dynamical study of the Cs+(1S0)+Mg(3 1S0) non adiabatic collision system in the few keV energy range

J. M. Bofill, M. Albertí, A. Aguilar, 2008 .

Crossed ion–atom beam study of the inelastic collision processes between neutral Mg(3 1S0) atoms and Cs+(1S0) ions in the 0.05–4.20 keV energy range

J. M. Bofill, M. Albertí, A. Aguilar, 2005 .

Inelastic electronic excitation and electron transfer processes in collisions between Mg(31S0) atoms and K+(1S0) ions studied by crossed beams in the 0.10-3.80-keV energy range.

J. M. Bofill, M. Albertí, A. Aguilar, 2005, The Journal of chemical physics.

Sliding paths for series of Frenkel-Kontorova models – a contribution to the concept of 1D-superlubricity

J. M. Bofill, W. Quapp, 2019, The European Physical Journal B.

Mechanism of the hydrogen transfer from the OH group to oxygen-centered radicals: proton-coupled electron-transfer versus radical hydrogen abstraction.

J. M. Bofill, S. Olivella, J. Anglada, 2004, Chemistry.

Level sets as progressing waves: an example for wake-free waves in every dimension

J. M. Bofill, W. Quapp, 2014, Journal of Mathematical Chemistry.

THE WAVE EQUATION FOR LEVEL SETS IS NOT A HUYGENS' EQUATION

J. M. Bofill, W. Quapp, 2013, 1309.3085.

A Relation Between the Eikonal Equation Associated to a Potential Energy Surface and a Hyperbolic Wave Equation.

J. M. Bofill, W. Quapp, M. Caballero, 2012, Journal of chemical theory and computation.

Quantum Zermelo problem for general energy resource bounds

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2020, 2005.07304.

Extent and limitations of density-functional theory in describing magnetic systems

F. Illas, J. M. Bofill, I. P. R. Moreira, 2004 .

Unconventional biradical character of titanium enolates.

J. M. Bofill, I. P. R. Moreira, J. Anglada, 2008, Journal of the American Chemical Society.

Bipyridyl derivatives as photomemory devices: a comparative electronic-structure study.

J. M. Bofill, J. M. Lluch, Ricard Gelabert, 2010, Chemistry.

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

J. M. Bofill, W. Quapp, J. Ribas-Ariño, 2018, International Journal of Quantum Chemistry.

Shape and symmetry of heptacoordinate transition-metal complexes: structural trends.

David Casanova, Pere Alemany, Santiago Alvarez, 2003, Chemistry.

Studies on the intramolecular C[bond]H...X (X = O, S) interactions in (S)-N-acyl- 4-isopropyl-1,3-thiazolidine-2-thiones and related 1,3-oxazolidin-2-ones.

J. M. Bofill, I. Larrosa, J. Anglada, 2003, Organic letters.

The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beam techniques and ab initio methods.

J. M. Bofill, M. Albertí, A. Aguilar, 2017, The Journal of chemical physics.

Dehydrohalogenation and Dehydration Reactions of i-C3H7Br and i-C3H7OH by Sodium Ions Studied by Guided Ion Beam Techniques and Quantum Chemical Methods.

J. M. Bofill, A. Aguilar, J. Lucas, 2016, The journal of physical chemistry. A.

Experimental and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H7OH collisions with potassium ions.

J. M. Bofill, M. Albertí, A. Aguilar, 2014, The Journal of chemical physics.

Cross-section energy dependence of the [C6H6-M]+ adduct formation between benzene molecules and alkali ions (M = Li, Na, K).

J. M. Bofill, M. Albertí, A. Aguilar, 2011, Physical chemistry chemical physics : PCCP.

An ab initio theoretical approach to the gas phase decomposition of C3H7+ produced in ground state Li+ + i‐C3H7Cl collisions

J. M. Bofill, M. Albertí, J. Lucas, 2011 .

Experimental cross-sections energy dependence and an ab initio electronic structure survey of the ground singlet potential surface for reactive Li(+) + n-C(3)H(7)Cl collisions at low energies.

J. M. Bofill, M. Albertí, A. Aguilar, 2010, Physical chemistry chemical physics : PCCP.

An experimental guided-ion-beam and ab initio study of the ion-molecule gas-phase reactions between Li+ ions and iso-C3H7Cl in their ground electronic state.

J. M. Bofill, M. Albertí, A. Aguilar, 2009, The Journal of chemical physics.

Formylation of Electron-Rich Aromatic Rings Mediated by Dichloromethyl Methyl Ether and TiCl4: Scope and Limitations

J. M. Bofill, F. Albericio, E. Nicolás, 2015, Molecules.

A theoretical study of the addition of atomic boron to water.

J. M. Bofill, A. Aguilar, R. Sayós, 1988 .

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

J. M. Bofill, J. Rubio, Hugo Bono, 1998 .

Azabenzotriazole (HOAt) derivatives as superior coupling reagents for peptide synthesis

M. Gairí, E. Giralt, H. Wenschuh, 1995 .

The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method

Peter Pulay, P. Pulay, J. M. Bofill, 1989 .

A computational study and valence bond approach to the intramolecular electrophilic aromatic substitution mechanism of ortho-allyl-N-benzylanilines

J. M. Bofill, E. Stashenko, J. Martínez, 2008 .

Electronic excitation and charge transfer processes in collisions between Mg(3(1)S0) atoms and Rb+(1S0) ions in the 0.07-4.00 keV energy range.

J. M. Bofill, M. Albertí, A. Aguilar, 2004, The Journal of chemical physics.

Study by crossed beams and ab initio techniques of an environmentally interesting process: Gas-phase high energy collisions between N2O(1Σ+) and Li+(1S0)

J. M. Bofill, M. Albertí, A. Aguilar, 2015 .

Molecular and electronic structure of the low-lying electronic states of cycloalkenylidenes: cyclopropenylidene

J. M. Bofill, S. Olivella, J. Vilarrasa, 1988 .

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

E. Besalú, J. M. Bofill, R. Crehuet, 1999 .

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

F. Illas, J. M. Bofill, I. P. R. Moreira, 2006 .

Search for Conical Intersection points (CI) by Newton Trajectories

J. M. Bofill, W. Quapp, M. Caballero, 2012 .

Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: valley-ridge inflection points by Newton trajectories

J. M. Bofill, W. Quapp, 2012, Journal of Mathematical Chemistry.

Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography

Wolfgang Quapp, Antoni Aguilar-Mogas, Josep Maria Bofill, 2011 .

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

Emili Besalú, Josep Maria Bofill, Ramon Crehuet, 1999 .

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

F. Javier Luque, F. J. Luque, Modesto Orozco, 2003, J. Comput. Chem..

A Bohmian total potential view to quantum effects. I. Methodology and simple model systems.

J. M. Bofill, X. Giménez, Javier González, 2004, The Journal of chemical physics.

Quantum equilibration of the double-proton transfer in a model system porphine.

I. Tavernelli, J. M. Bofill, I. P. R. Moreira, 2020, Physical chemistry chemical physics : PCCP.

Quantum equilibration of a model system Porphine

I. Tavernelli, J. M. Bofill, I. P. R. Moreira, 2019, 1910.05982.

A theoretical study of benzoin condensation

J. M. Bofill, F. López-Calahorra, J. Martí, 1995 .

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

F. Illas, J. M. Bofill, JOSEP MARIA BOFILL, 2003 .

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

J. M. Bofill, W. Quapp, Jui-Yin Lin, 2020 .

On the interplay between inner and outer Krylov spaces applied to large matrix diagonalization algorithms

J. M. Bofill, I. P. R. Moreira, 2005 .

Large-scale matrix diagonalization methods by direct optimization of Taylor expansion of Rayleigh–Ritz quotient up to third order

F. Illas, J. M. Bofill, I. P. R. Moreira, 2000 .

Another way to implement the Powell formula for updating Hessian matrices related to transition structures

Emili Besalú, Josep Maria Bofill, E. Besalú, 1999 .

Some remarks on the use of the three-term recurrence method in the configuration interaction eigenvalue problem

J. M. Bofill, J. Anglada, 1994 .

Conformational analysis of molecular machines: internal rotation and enantiomerization in triptycyl[3]helicene.

J. M. Bofill, P. Alemany, Miquel Llunell, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

J. M. Bofill, I. P. R. Moreira, M. Caballero, 2014 .

A comparison model between density functional and wave function theories by means of the Löwdin partitioning technique.

J. M. Bofill, I. P. R. Moreira, M. Caballero, 2013, The Journal of chemical physics.

Natural charge densities for the evaluation of MC-SCF energy derivatives without density matrix transformation

P. Pulay, J. M. Bofill, 1989 .

Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism

D. Cremer, J. M. Bofill, R. Crehuet, 2002 .

Practical remarks on the selection of the active space in the CAS-SCF wavefunction

J. M. Bofill, J. Anglada, 1995 .

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

J. M. Bofill, W. Quapp, 2022, Electronics.

Description of Shapiro steps on the potential energy surface of a Frenkel–Kontorova model Part I: The chain in a variable box

J. M. Bofill, W. Quapp, 2021, The European Physical Journal B.

A model for a driven Frenkel–Kontorova chain

J. M. Bofill, W. Quapp, 2019, The European Physical Journal B.

Mechanochemistry on the Müller–Brown surface by Newton trajectories

J. M. Bofill, W. Quapp, 2018 .

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

J. M. Bofill, W. Quapp, 2016, Theoretical Chemistry Accounts.

Azomethane Decomposition Catalyzed by Pt(111): An Example of Anti-Brönsted−Evans−Polanyi Behavior

F. Illas, J. M. Bofill, J. Gomes, 2008 .

Quantum Chemical Reactivity: Beyond the Study of Small Molecules

E. Besalú, J. M. Bofill, R. Crehuet, 2001 .

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

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2023, Theoretical Chemistry accounts.

Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2022, Journal of Chemical Theory and Computation.

Barnes Update Applied in the Gauss-Newton Method: An Improved Algorithm to Locate Bond Breaking Points.

J. M. Bofill, W. Quapp, Rosendo Valero, 2021, Journal of chemical theory and computation.

The Variational Structure of Gradient Extremals.

J. M. Bofill, W. Quapp, M. Caballero, 2012, Journal of chemical theory and computation.

Atmospheric formation of OH radicals and H2O2 from alkene ozonolysis under humid conditions.

D. Cremer, J. M. Bofill, J. Anglada, 2002, Chemphyschem : a European journal of chemical physics and physical chemistry.

Ab initio calculations on the mechanism of the oxidation of the hydroxymethyl radical by molecular oxygen in the gas phase: a significant reaction for environmental science.

J. M. Bofill, S. Olivella, A. Solé, 2001, Chemistry.

Tropospheric formation of hydroxymethyl hydroperoxide, formic acid, H2O2, and OH from carbonyl oxide in the presence of water vapor: a theoretical study of the reaction mechanism.

J. M. Bofill, R. Crehuet, J. Anglada, 2001, Chemistry.

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

J. M. Bofill, R. Crehuet, J. Anglada, 1999 .

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

J. M. Bofill, R. Crehuet, X. Giménez, 2009 .

Deterministic resonance formation and decay under bohmian mechanics

J. M. Bofill, X. Giménez, Javier González, 2005 .

Understanding chemical reactions within a generalized Hamilton–Jacobi framework

J. M. Bofill, S. Miret-Artés, X. Giménez, 2009, 0906.0074.

Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study

J. M. Bofill, J. Poblet, C. Bo, 1999 .

The Canonical Transformation Theory and its application to the Reaction Path Hamiltonian

J. M. Bofill, X. Giménez, 2005 .

Generalized reaction-path Hamiltonian dynamics

J. M. Bofill, X. Giménez, J. González, 2004 .

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

Javier González, Xavier Giménez, Josep Maria Bofill, 2007, J. Comput. Chem..

Some Mathematical Reasoning on the Artificial Force Induced Reaction Method

Wolfgang Quapp, Josep Maria Bofill, J. M. Bofill, 2019, J. Comput. Chem..

On the automatic restricted-step rational-function-optimization method

Emili Besalú, Josep Maria Bofill, E. Besalú, 1998 .

A symmetric orthogonal transformation applied to molecular geometry optimizations constrained on a hypersphere

J. M. Bofill, J. Anglada, 1997 .

The reactivity of cyclopropyl cyanide in titan's atmosphere: a possible pre-biotic mechanism.

J. M. Bofill, M. Albertí, A. Aguilar, 2018, Physical chemistry chemical physics : PCCP.

Reinvestigation of some thermally “forbidden” pericyclic reactions and biradical processes in the semiempirical TCSCF approach: Part 1. Disrotatory opening of cyclobutene, isomerization of bicyclo[2,1,0]pent-2-ene and dimerization of ethylene to cyclobutane☆

J. M. Bofill, S. Olivella, Jesús Gómez, 1988 .

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

Josep Maria Bofill, J. M. Bofill, J. Anglada, 1997 .

Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

J. M. Bofill, Sílvia Osuna, M. Solà, 2006 .

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 Bofill, J. M. Bofill, J. Anglada, 1998 .

Controlling the Diradical Character of Thiele Like Compounds.

J. M. Bofill, I. P. R. Moreira, Jordi Poater, 2023, The Journal of organic chemistry.

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

Josep Maria Bofill, J. M. Bofill, 1994, J. Comput. Chem..

UNDERSTANDING THE STRUCTURE/REACTIVITY OF AMINIUM/URONIUM SALTS AS COUPLING REAGENTS IN PEPTIDE SYNTHESIS

J. M. Bofill, F. Albericio, 1999 .

A Conjugate Gradient Algorithm with a Trust Region for Molecular Geometry Optimization

J. M. Bofill, 1995 .

On the Mechanism of Phenolic Formylation Mediated by TiCl4 Complexes: Existence of Diradical Intermediates Induced by Valence Tautomerism

J. M. Bofill, F. Albericio, E. Nicolás, 2015 .

Conditional Born-Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine.

Á. Rubio, I. Tavernelli, F. Illas, 2015, The journal of physical chemistry letters.

Experimental and Computational Evidence of the Biradical Structure and Reactivity of Titanium(IV) Enolates.

J. M. Bofill, I. P. R. Moreira, P. Romea, 2017, The Journal of organic chemistry.

The reaction path intrinsic reaction coordinate method and the Hamilton-Jacobi theory.

J. M. Bofill, R. Crehuet, 2005, The Journal of chemical physics.

Time-Dependent Density Functional Theory from a Bohmian Perspective

J. M. Bofill, S. Miret-Artés, X. Giménez, 2009, 0906.0073.

Analysis of the Acting Forces in a Theory of Catalysis and Mechanochemistry.

J. M. Bofill, W. Quapp, J. Ribas-Ariño, 2017, The journal of physical chemistry. A.

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, 2010, J. Comput. Chem..

Finding reaction paths using the potential energy as reaction coordinate.

Antoni Aguilar-Mogas, Xavier Giménez, Josep Maria Bofill, 2008, The Journal of chemical physics.

A reaction path–Liouville approach to the rate constant for polyatomic chemical reactions

J. M. Bofill, X. Giménez, Javier González, 2002 .

A reaction path Hamiltonian defined on a Newton path

J. M. Bofill, X. Giménez, Javier González, 2002 .

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

Josep Maria Bofill, J. M. Bofill, J. Anglada, 1997 .

Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics

Wolfgang Quapp, Josep Maria Bofill, J. M. Bofill, 2014, Theoretical Chemistry Accounts.

Some remarks on the model of the extended gentlest ascent dynamics

J. M. Bofill, W. Quapp, Efrem Bernuz, 2014, Journal of Mathematical Chemistry.

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

Àngels González-Lafont, José M. Lluch, Xavier Prat-Resina, 2004 .

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

J. M. Bofill, P. Alemany, Miquel Llunell, 2008 .

A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI)

J. M. Bofill, J. Anglada, 1995 .

Comment on "Exploring the potential energy landscape of the Thomson problem via Newton homotopies" [J. Chem. Phys. 142, 194113 (2015)].

J. M. Bofill, 2015, The Journal of chemical physics.

Variational nature, integration, and properties of Newton reaction path.

Wolfgang Quapp, Josep Maria Bofill, J. M. Bofill, 2011, The Journal of chemical physics.

A new look at the reduced-gradient-following path

Josep Maria Bofill, Ramon Crehuet, J. M. Bofill, 2002 .

A theoretical investigation of the thermal ring opening of cyclopropyl radical into allyl radical. Evidence for a highly nonsymmetric transition state

Josep Maria Bofill, Albert Solé, Santiago Olivella, 1990 .

Kinetic interpretation of aromaticity: a theoretical study

J. M. Bofill, S. Olivella, A. Solé, 1988 .

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

Javier González, Xavier Giménez, Josep Maria Bofill, 2007, J. Comput. Chem..

LETTER On putative incommensurate states of a finite Frenkel-Kontorova chain

J. M. Bofill, W. Quapp, 2022, 2210.07000.

Optimal oriented external electric elds to trigger a barrierless oxaphosphetane ring opening step of the Wittig reaction.

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2024, Chemistry.

An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system.

J. M. Bofill, W. Quapp, I. P. R. Moreira, 2023, The Journal of chemical physics.

Theory and Examples of Catch Bonds

J. M. Bofill, W. Quapp, 2024, The journal of physical chemistry. B.

Finding reaction paths using the potential energy as reaction coordinate.

J. M. Bofill, X. Giménez, Antoni Aguilar-Mogas, 2008, The Journal of chemical physics.

2,2,4,6,7‐Pentamethyl‐2,3‐dihydrobenzofuran‐5‐methyl (Pbfm) as an Alternative to the Trityl Group for the Side‐Chain Protection of Cysteine and Asparagine/Glutamine

J. M. Bofill, F. Albericio, E. Nicolás, 2010 .

Quantum trajectories from a discrete-variable representation method.

J. M. Bofill, X. Giménez, María F. González, 2007, The journal of physical chemistry. A.