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List of works by Luca De Vico

A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation

A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate

scientific article published on 23 July 2013

A computational methodology to screen activities of enzyme variants

scientific article (publication date: 2012)

A fast photoswitch for minimally perturbed peptides: investigation of the trans-->cis photoisomerization of N-methylthioacetamide

scientific article published in July 2004

A theoretical study of singlet low-energy excited states of the benzene dimer

Ab initio investigation on the chemical origin of the firefly bioluminescence

Absorption and Fluorescence Lineshape Theory for Polynomial Potentials

scientific article published on 19 October 2016

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

scientific article published on 5 February 2019

BioFET-SIM web interface: implementation and two applications

scientific article published on 8 October 2012

BioFET-SIM: A Tool for the Analysis and Prediction of Signal Changes in Nanowire-Based Field Effect Transistor Biosensors

article

Boron Subphthalocyanine Based Molecular Triad Systems for the Capture of Solar Energy.

scientific article published on 6 September 2016

Effects of buffer composition and dilution on nanowire field-effect biosensors

scientific article published on 21 December 2012

Frontiers in Multiscale Modelling of Photoreceptor Proteins

scientific article published on 28 December 2020

Hypothesis on Serenoa repens (Bartram) small extract inhibition of prostatic 5α-reductase through an in silico approach on 5β-reductase x-ray structure

Hypothesis on Serenoa repens (Bartram) small extract inhibition of prostatic 5α-reductase through an in silico approach on 5β-reductase x-ray structure

Hypothesis on Serenoa repens (Bartram) small extract inhibition of prostatic 5α-reductase through an in silico approach on 5β-reductase x-ray structure.

scientific article published on 22 November 2016

In silico prediction of mutant HIV-1 proteases cleaving a target sequence ⬇️

scientific article (publication date: 2014)

In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB.

scientific article published on 29 August 2013

Intermolecular Modes between LH2 Bacteriochlorophylls and Protein Residues: The Effect on the Excitation Energies

scientific article published on 9 May 2017

Location of Two Seams in the Proximity of the C2v ππ* Minimum Energy Path of Formaldehyde

scientific article

MOLCAS 7: the next generation

scientific article

Macrocycle ring deformation as the secondary design principle for light-harvesting complexes

article published in the Proceedings of the National Academy of Sciences of the United States of America

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Multireference Excitation Energies for Bacteriochlorophylls A within Light Harvesting System 2.

scientific article published on 21 January 2016

New General Tools for Constrained Geometry Optimizations

scientific article published in September 2005

Photoisomerization acceleration in retinal protonated Schiff-base models

scientific article

Photoisomerization mechanism of 11-cis-locked artificial retinal chromophores: acceleration and primary photoproduct assignment

scientific article

Predicting and rationalizing the effect of surface charge distribution and orientation on nano-wire based FET bio-sensors

scientific article

Q y and Q x Absorption Bands for Bacteriochlorophyll a Molecules from LH2 and LH3

scientific article published on 18 June 2019

Quantifying signal changes in nano-wire based biosensors

scientific article published on 20 December 2010

Reaction path analysis of the "tunable" photoisomerization selectivity of free and locked retinal chromophores

scientific article

Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes

Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane

scientific article published on April 2007

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)

Theoretical study of the chemiluminescent decomposition of dioxetanone

scientific article

Toward a computational photobiology

Two-State, Three-Mode Parametrization of the Force Field of a Retinal Chromophore Model

scientific article published on 26 February 2019

Web-ARM: A Web-Based Interface for the Automatic Construction of QM/MM Models of Rhodopsins

scientific article published on 10 February 2020

a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement

scientific article published on 12 April 2019

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