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Some Mathematical Reasoning on the Artificial Force Induced Reaction Method

Journal of computational chemistry, 2020-03, Vol.41 (7), p.629-634

2020

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Variational nature, integration, and properties of Newton reaction path

The Journal of chemical physics, 2011-02, Vol.134 (7), p.074101-074101-11

2011

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

Journal of organic chemistry, 2017-09, Vol.82 (17), p.8909-8916

2017

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Formylation of electron-rich aromatic rings mediated by dichloromethyl methyl ether and TiCl4: scope and limitations

Molecules (Basel, Switzerland), 2015-03, Vol.20 (4), p.5409-5422

2015

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Search for conical intersection points (CI) by Newton trajectories

Chemical physics letters, 2012-07, Vol.541, p.122-127

2012

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Reaction rates in a theory of mechanochemical pathways

Journal of computational chemistry, 2016-10, Vol.37 (27), p.2467-2478

2016

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

Theoretical chemistry accounts, 2011-08, Vol.129 (6), p.803-821

2011

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

Theoretical chemistry accounts, 2016-04, Vol.135 (4), Article 113

2016

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

The Journal of chemical physics, 2015-12, Vol.143 (24), p.247101-247101

Bofill, Josep Maria

2015

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Mechanochemistry on the Müller–Brown surface by Newton trajectories

International journal of quantum chemistry, 2018-04, Vol.118 (8), p.n/a

2018

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Comment on “Reaction Coordinates and Pathways of Mechanochemical Transformations”

The journal of physical chemistry. B, 2016-03, Vol.120 (9), p.2644-2645

2016

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (14), p.2820-2838

2017

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

The European physical journal. B, Condensed matter physics, 2020-12, Vol.93 (12), Article 227

2020

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

Physical chemistry chemical physics : PCCP, 2019-05, Vol.21 (21), p.11395-11404

2019

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Pathway to Polyradicals: A Planar and Fully π‑Conjugated Organic Tetraradical(oid)

The journal of physical chemistry letters, 2024-05, Vol.15 (19), p.5243-5249

2024

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

Theoretical chemistry accounts, 2016, Vol.135 (1), Article 11

2016

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

Chemical physics letters, 2013-09, Vol.583, p.203-208

2013

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

The Journal of chemical physics, 2017-10, Vol.147 (15), p.152710-152710

2017

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

Theoretical chemistry accounts, 2014-08, Vol.133 (8), Article 1510

2014

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Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

The journal of physical chemistry letters, 2015-05, Vol.6 (9), p.1529-1535

2015

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

Journal of mathematical chemistry, 2013-03, Vol.51 (3), p.1099-1115

2013

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

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (39), p.22332-22341

2020

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Some remarks on the model of the extended gentlest ascent dynamics

Journal of mathematical chemistry, 2015-01, Vol.53 (1), p.41-57

2015

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Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5426-5439

2019

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Adjusting UV‐Vis Spectrum of Alizarin by Insertion of Auxochromes

ChemistryOpen (Weinheim), 2024-08, Vol.13 (8), p.e202400030-n/a

2024

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Some Mathematical Reasoning on the Artificial Force Induced Reaction Method

Variational nature, integration, and properties of Newton reaction path

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

Formylation of electron-rich aromatic rings mediated by dichloromethyl methyl ether and TiCl4: scope and limitations

Search for conical intersection points (CI) by Newton trajectories

Reaction rates in a theory of mechanochemical pathways

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

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

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

Mechanochemistry on the Müller–Brown surface by Newton trajectories

Comment on “Reaction Coordinates and Pathways of Mechanochemical Transformations”

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

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

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

Pathway to Polyradicals: A Planar and Fully π‑Conjugated Organic Tetraradical(oid)

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

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

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

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

Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

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

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

Some remarks on the model of the extended gentlest ascent dynamics

Interplay between the Gentlest Ascent Dynamics Method and Conjugate Directions to Locate Transition States

Adjusting UV‐Vis Spectrum of Alizarin by Insertion of Auxochromes

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