List of works - Miquel Huix-Rotllant

An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes

scientific article published on 19 September 2016

Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

scientific article published on 07 December 2020

Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size

scientific article published on 01 July 2019

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

scientific article published on 13 August 2013

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

scientific article published in September 2014

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

scientific article published on 01 July 2014

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

article

Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.

scientific article published on 27 August 2010

Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions.

scientific article

Description of Conical Intersections with Density Functional Methods

scientific article published in January 2016

Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

scientific article published on May 2015

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by MolecularπStacking

article

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA.

scientific article published in March 2016

Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome

scientific article published on 08 January 2021

Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

scientific article published in January 2016

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

scientific article

Population of triplet states in acetophenone: A quantum dynamics perspective

article

Progress in Time-Dependent Density-Functional Theory ⬇️

scientific article published on January 13, 2012

Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad

scientific article published on 01 September 2018

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

scientific article published on 11 June 2014

Stabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine–Cytosine DNA Duplexes

scientific article published on 03 June 2015

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

scientific article published in 2023

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

scientific article published on 12 June 2014

Theoretical insights into the formation and stability of radical oxygen species in cryptochromes

scientific article published on 01 April 2019

Theoretical study of the photochemical generation of triplet acetophenone.

scientific article

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

scientific article published on 01 April 2014

UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein

scientific article published on 27 May 2020

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

scientific article published in Nature Communications

Ultrafast photochemistry of free-base porphyrin: a theoretical investigation of B → Q internal conversion mediated by dark states

scientific article published on 01 May 2018

List of works by Miquel Huix-Rotllant

An Effective Procedure for Analyzing Molecular Vibrations in Terms of Local Fragment Modes

Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

Analytic QM/MM atomic charge derivatives avoiding the scaling of coupled perturbed equations with the MM subsystem size

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.

Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions.

Description of Conical Intersections with Density Functional Methods

Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by MolecularπStacking

High-Energy Long-Lived Mixed Frenkel-Charge-Transfer Excitons: From Double Stranded (AT)n to Natural DNA.

Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome

Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation.

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

Population of triplet states in acetophenone: A quantum dynamics perspective

Progress in Time-Dependent Density-Functional Theory ⬇️

Sampling the protonation states: the pH-dependent UV absorption spectrum of a polypeptide dyad

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Stabilization of Mixed Frenkel-Charge Transfer Excitons Extended Across Both Strands of Guanine–Cytosine DNA Duplexes

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

Theoretical Study of the Photochemical Initiation in Nitroxide-Mediated Photopolymerization

Theoretical insights into the formation and stability of radical oxygen species in cryptochromes

Theoretical study of the photochemical generation of triplet acetophenone.

Triplet state photochemistry and the three-state crossing of acetophenone within time-dependent density-functional theory

UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein

Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics

Ultrafast photochemistry of free-base porphyrin: a theoretical investigation of B → Q internal conversion mediated by dark states