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Gianluca Levi - Nýdoktor

Gianluca Levi

–

Verkfræði- og náttúruvísindasvið

Gianluca Levi

Nýdoktor

Group leader

Aðsetur
VR-3 / V03-215 doktorsnemarými
Sími
003548326622
Tölvupóstur
giale [hjá] hi.is

Starfseining
Eðlisvísindastofnun, Efnafræðistofa
Vefsíða
https://gialev.github.io/

ORCID vefsíða
https://orcid.org/0000-0002-4542-0653
Rannsóknagátt – Gianluca Levi

Útgefið efni

2024

GPAW: An open Python package for electronic structure calculationsThe Journal of Chemical Physics

2023

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 correctionThe Journal of Chemical Physics

2022

Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond TwistingThe Journal 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

On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizerPhysical Chemistry Chemical Physics
Variational calculations of excited states via direct optimization of the orbitals in DFTFaraday Discussions
Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFTFaraday Discussions
On how mild oxidation affects the structure of carbons: Comparative analysis by different techniquesApplications in Energy and Combustion Science
New approaches to study excited states in density functional theory: general discussionFaraday Discussions
Variational Density Functional Calculations of Excited States via Direct OptimizationJournal of Chemical Theory and Computation

2019

Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum MoleculePhysical Review Letters
Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methodsPhysical Chemistry Chemical Physics
Photoinduced Molecular Dynamics in SolutionSpringer Theses
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

Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface OxidesEnergy and Fuels
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

2015

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