Gianluca Levi

Latest

Characterization of deformational isomerization potential and interconversion dynamics with ultrafast x-ray solution scattering
GPAW: open Python package for electronic-structure calculations
Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States
Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations
Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set
On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques
New approaches to study excited states in density functional theory: general discussion
On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer
Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT
Variational Density Functional Calculations of Excited States via Direct Optimization
Excited-State Solvation Structure of Transition Metal Complexes from Molecular Dynamics Simulations and Assessment of Partial Atomic Charge Methods
Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer
Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule
Anisotropy enhanced X-ray scattering from solvated transition metal complexes research papers
Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by ∆SCF-QM/MM Direct Dynamics simulations
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex
Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides
Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS