List of works - Manuel A Aguilar

A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution

scientific article published in August 2007

A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation

scientific article published on 01 July 2004

An ASEP/MD study of liquid chloroform

Beyond the Continuum Approach

Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case

scientific article published on 01 June 2006

Dual Fluorescence of Fluorazene in Solution: A Computational Study

scientific article published on 21 October 2011

How Methylation Modifies the Photophysics of the Native All- trans-Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol

scientific article published on 12 March 2018

Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method

scholarly article by Aurora Muñoz Losa et al published July 2007 in Chemical Physics Letters

On the absorption properties of the excited states of DMABN

Retinal models: comparison of electronic absorption spectra in the gas phase and in methanol solution

scientific article published in July 2008

Simultaneous Solvent and Counterion Effects on the Absorption Properties of a Model of the Rhodopsin Chromophore

scientific article published on 28 February 2013

Solvatochromic Shifts on Absorption and Fluorescence Bands of N,N-Dimethylaniline

scientific article published in February 2009

Solvent Effects on Radiative and Non-Radiative Excited State Decays

Solvent Effects on the Absorption Spectra of the para-Coumaric Acid Chromophore in Its Different Protonation Forms

scientific article published on 4 September 2013

Solvent Effects on the Low-Lying Excited States of a Model of Retinal

scientific article published on 01 September 2006

Solvent Effects on the Radiative and Nonradiative Decay of a Model of the Rhodopsin Chromophore.

scientific article published on 22 November 2011

Solvent Effects on the Structure and Spectroscopy of the Emitting States of 1-Phenylpyrrole

scientific article published on 29 April 2011

Solvent effects on internal conversions and intersystem crossings: the radiationless de-excitation of acrolein in water

scientific article published on 22 December 2007

Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology

scientific article published on 01 November 2011

Substituent and solvent effects on the UV-vis absorption spectrum of the photoactive yellow protein chromophore.

scientific article published on 6 May 2015

Theoretical Study of the 1,3-Hydrogen Shift of Triazene in Water

scientific article published on 01 December 2005

Theoretical Study of the Competition between Intramolecular Hydrogen Bonds and Solvation in the Cys-Asn-Ser Tripeptide

article

Theoretical Study of the Dual Fluorescence of 4-(N,N-Dimethylamino)benzonitrile in Solution

scientific article published on 01 August 2010

Theoretical Study of the Preferential Solvation Effect on the Solvatochromic Shifts of para-Nitroaniline

scientific article published on 13 February 2013

Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene.

scientific article published on 20 October 2014

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

scientific article

Theoretical study of the relative stability of rotational conformers of alpha and beta-D-glucopyranose in gas phase and aqueous solution