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Gianluca Levi - Postdoc

Gianluca Levi

–

School of Engineering and Natural Sciences

Gianluca Levi

Postdoc

Location
VR-3 / V03-215 doktorsnemarými
Phone
003548326622
Email
giale [at] hi.is

Unit
The Institute of Physical Sciences, Chemistry Division
Website
https://gialev.github.io/

Curriculum Vitae
Gianluca Levi - Curriculum Vitae
ORCID site
https://orcid.org/0000-0002-4542-0653
Research portal – Gianluca Levi

Published works

2024

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution ScatteringJournal of the American Chemical Society
GPAWJournal of Chemical Physics
Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited StatesJournal of Chemical Theory and Computation

2023

Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculationsSciPost Physics
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode FollowingJournal of Chemical Theory and Computation
Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizerChemical Science
Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correctionJournal of Chemical Physics

2022

Variational Density Functional Calculations of Excited StatesJournal of Physical Chemistry Letters

2021

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis SetJournal of Chemical Theory and Computation

2020

Variational calculations of excited states via direct optimization of the orbitals in DFTFaraday Discussions
On how mild oxidation affects the structure of carbonsApplications in Energy and Combustion Science
New approaches to study excited states in density functional theoryFaraday Discussions
Variational Density Functional Calculations of Excited States via Direct OptimizationJournal of Chemical Theory and Computation
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics

2019

Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum MoleculePhysical Review Letters
Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron SensitizerJournal of Physical Chemistry C
Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methodsPhysical Chemistry Chemical Physics

2018

Anisotropy enhanced X-ray scattering from solvated transition metal complexesJournal of Synchrotron Radiation
Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔsCF-QM/MM Direct Dynamics SimulationsJournal of Physical Chemistry C

2017

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum ComplexJournal of Chemical Theory and Computation
Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface OxidesEnergy and Fuels
A Real-Space Grid Implementation of QM/MM Electrostatic Embedding and Application to a Solvated Diplatinum ComplexJournal of Chemical Theory and Computation

2015

Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPSCarbon

Keywords for Specialisation:

Computational Chemistry

Atomistic Simulations

Density Functional Theory

Molecular Dynamics