970 citations · 1.2k across the 8 of their papers we have counts for
10 papers
Deciphering the internal conversion and triplet formation in thymine via time-resolved multi-center X-ray photoelectron spectroscopy
Xiaojun Wang, Woojin Park, Dennis Mayer +12
The photostability of DNA nucleobases relies on ultrafast nonradiative relaxation following ultraviolet excitation. In thymine, the competition between internal conversion (IC) and…
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitati…
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators
Simone Bonfrate, Nicolas Ferré, Miquel +1
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained t…
Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges scaling linearly with the MM subsystem size
Miquel Huix-Rotllant, Nicolas Ferré
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge dis…
Sampling the protonation states: pH-dependent UV absorption spectrum of a polypeptide dyad
Elisa Pieri, Vincent Ledentu, Nicolas Ferré
When a chromophore interacts with titrable molecular sites, the modeling of its photophysical properties requires to take into account all their possible protonation states. We hav…
Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics
K. Falahati, H. Tamura, H. Burghardt +1
Light absorption of myoglobin triggers diatomic ligand photolysis and spin crossover transition of iron(II) that initiate protein conformational change. The photolysis and spin cro…
Coherent vs Thermally Activated Singlet Exciton Fission in Acene Derivatives From First Principles Quantum Dynamics Simulations: Molecular Packing Makes the Difference
Hiroyuki Tamura, Miquel Huix-Rotllant, Irene Burghardt +2
The mechanisms underlying coherent and thermally activated singlet exciton fission in pi-stacked acene crystals are clarified based on quantum dynamics simulations parameterized ag…
Progress in Time-Dependent Density-Functional Theory
M. E. Casida, M. Huix-Rotllant
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction…
Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-c…
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
Miquel Huix-Rotllant, Mark E. Casida
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of interacting electrons, al…