List of works - Juan Soto

A DFT Approach to the Surface-Enhanced Raman Scattering of 4-Cyanopyridine Adsorbed on Silver Nanoparticles

scientific article published on 28 August 2019

A complete active space self-consistent field study of the photochemistry of nitrosamine

scientific article published on 01 October 2006

A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations

scientific article published on 01 August 2018

An MS-CASPT2 study of the photodecomposition of 4-methoxyphenyl azide: role of internal conversion and intersystem crossing

scientific article published on 01 March 2018

An ab initio study of the photochemical decomposition of 3, 3-dimethyldiazirine

An approach to the electronic structure of molecular junctions with metal clusters of atomic thickness.

scientific article

CASPT2 study of the decomposition of nitrosomethane and its tautomerization reactions in the ground and low-lying excited states.

scientific article published in February 2006

Carbene formation in its lower singlet state from photoexcited 3H-diazirine or diazomethane. A combined CASPT2 and ab initio direct dynamics trajectory study

scientific article published in February 2002

Charge transfer at the nanoscale and the role of the out-of-plane vibrations in the selection rules of surface-enhanced Raman scattering

scientific article published on 01 November 2018

Comment on "Elucidation of charge-transfer SERS selection rules by considering the excited state properties and the role of electrode potential" by M. Mohammadpour, M. H. Khodabandeh, L. Visscher and Z. Jamshidi, Phys. Chem. Chem. Phys., 2017, 19, 7

scientific article published on 3 October 2017

Comment on "Multiconfigurational perturbation theory can predict a false ground state" by C. Camacho, R. Cimiraglia and H. A. Witek, Phys. Chem. Chem. Phys., 2010, 12, 5058

scientific article published on 11 March 2011

Conical intersections and intersystem crossings explain product formation in photochemical reactions of aryl azides

scientific article published on 01 January 2019

Conservation of El-Sayed's Rules in the Photolysis of Phenyl Azide: Two Independent Decomposition Doorways for Alternate Direct Formation of Triplet and Singlet Phenylnitrene

scientific article published on 15 October 2019

Dependence of N-nitrosodimethylamine photodecomposition on the irradiation wavelength: excitation to the s(2) state as a doorway to the dimethylamine radical ground-state chemistry

scientific article published on 22 May 2007

Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory

scientific article published in 2021

Evidence of deprotonation of aromatic acids and amides adsorbed on silver colloids by surface-enhanced Raman scattering

scientific article published on 09 February 2012

Franck–Condon Dominates the Surface-Enhanced Raman Scattering of 3-Methylpyridine: Propensity Rules of the Charge-Transfer Mechanism under Reduced Symmetry

How the electrode potential controls the selection rules of the charge transfer mechanism of SERS

scientific article published on 28 February 2011

Huge Energy Gain in Metal-to-Molecule Charge Transfer Processes: A Combined Effect of an Electrical Capacitive Enhancement in Nanometer-Size Hot Spots and the Electronic Structure of the Surface Complex

Insights into the Photodecomposition of Azidomethyl Methyl Sulfide: A S2/S1 Conical Intersection on Nitrene Potential Energy Surfaces Leading to the Formation of S-Methyl-N-sulfenylmethanimine

scientific article published on 27 February 2020

Insights into the formation of N doped 3D-graphene quantum dots. Spectroscopic and computational approach

scientific article published on 14 November 2019

Intramolecular and Metal-to-Molecule Charge Transfer Electronic Resonances in the Surface-Enhanced Raman Scattering of 1,4-Bis((E)-2-(pyridin-4-yl)vinyl)naphthalene

scientific article published on 17 December 2019

Modelling the effect of the electrode potential on the metal-adsorbate surface states: relevant states in the charge transfer mechanism of SERS

scientific article published on 28 February 2011

Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane.

scientific article

On the dual character of charged metal–molecule hybrids and the opposite behaviour of the forward and reverse CT processes

scientific article published on 01 November 2014

Photochemistry of protonated nitrosamine: chemical inertia of NH2NOH+ versus reactivity of NH3NO+

scientific article published on 19 August 2008

Photodissociation mechanism of nitramide: a CAS-SCF and MS-CASPT2 study

scientific article published on 01 August 2005

Potential-energy surfaces related to the thermal decomposition of ethyl azide: The role of intersystem crossings

Raman study of the rigidity of penta-p-phenylene derivatives used as legs in molecular tripods.

scientific article published on 8 April 2008

Role of Dimethyl Sulfoxide in the Hydrolytic Peeling of Boron Nitride Nanotubes

Role of surface crossings in the photochemistry of nitromethane.

scientific article published in February 2005

Selection Rules of the Charge Transfer Mechanism of Surface-Enhanced Raman Scattering: The Effect of the Adsorption on the Relative Intensities of Pyrimidine Bonded to Silver Nanoclusters

scientific article published on 01 August 2006

Surface-enhanced Raman scattering of 5-fluorouracil adsorbed on silver nanostructures

scientific article published on 10 June 2009

Surface-enhanced Raman scattering of picolinamide, nicotinamide, and isonicotinamide: unusual carboxamide deprotonation under adsorption on silver nanoparticles.

scientific article published on 6 February 2013

The electronic structure of metal-molecule hybrids in charged interfaces: surface-enhanced Raman selection rules derived from plasmon-like resonances

scientific article published on 18 November 2014

Theoretical Approaches for Modeling the Effect of the Electrode Potential in the SERS Vibrational Wavenumbers of Pyridine Adsorbed on a Charged Silver Surface.

scientific article published on 5 June 2019

List of works by Juan Soto