Lista de obras - Josep M Bofill - Dominio Público Uruguay

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

artículo científico publicado en 2004

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

artículo científico publicado en 2017

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

artículo científico publicado en 2021

Comment on "Exploring Potential Energy Surface with External Forces"

artículo científico publicado en 2019

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

artículo científico publicado en 2015

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

scientific article published on 01 May 2019

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

artículo científico publicado en 2022

Electronic Structure and Unimolecular Reactions of Cyclopropenone Carbonyl Oxide. A Theoretical Study

scientific article published on 01 May 1997

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

scientific article published on 01 September 2004

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

artículo científico publicado en 2003

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

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

scientific article published on 01 September 2005

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

scientific article published on 04 September 2019

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

artículo científico publicado en 2005

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

scientific article published on 01 December 2005

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

scientific article published on 01 July 2004

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

artículo científico publicado en 2001

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

artículo científico publicado en 2020

Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species

artículo científico publicado en 2006

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

artículo científico publicado en 2003

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

scientific article published on 01 August 2003

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

artículo científico publicado en 2005

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

artículo científico publicado en 2018

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.

artículo científico publicado en 2017

Use of Onium Salt-Based Coupling Reagents in Peptide Synthesis1

article

Lista de obras de Josep M Bofill

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

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

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

Comment on "Exploring Potential Energy Surface with External Forces"

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

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

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

Electronic Structure and Unimolecular Reactions of Cyclopropenone Carbonyl Oxide. A Theoretical Study

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

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

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

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

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

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

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

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

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

Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

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

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

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

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.

Use of Onium Salt-Based Coupling Reagents in Peptide Synthesis1