Image de couverture de livre

Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	B., Jessica A. Martinez, De Santis, Matteo, Pavanello, Michele, Vallet, Valérie, Gomes, André Severo Pereira
Format:	Preprint
Publié:	2024
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
par: Focke, Kevin, et autres
Publié: (2024)

Core excitations of uranyl in Cs$_{2}$UO$_{2}$Cl$_{4}$ from relativistic embedded damped-response time-dependent density functional theory calculations
par: Misael, Wilken Aldair, et autres
Publié: (2023)

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
par: Chen, Xin, et autres
Publié: (2024)

Core-Excited States of Linear and Bent Uranyl Complexes: Insights from High-Energy Resolution X-ray Spectroscopy and Relativistic Quantum Chemistry
par: Misael, Wilken Aldair, et autres
Publié: (2025)

Relativistic Embedded Equation-of-Motion Coupled-Cluster Approach to the Core-Ionized States of Actinides: A Case Study of Uranyl(VI) in Cs$_2$UO$_2$Cl$_4$
par: Misael, Wilken Aldair, et autres
Publié: (2024)

Machine learning the two-electron reduced density matrix in molecules and condensed phases
par: B., Jessica A. Martinez, et autres
Publié: (2026)

Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
par: Yuan, Xiang, et autres
Publié: (2023)

A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory
par: Yuan, Xiang, et autres
Publié: (2025)

Is the protactinium(V) mono-oxo bond weaker than what we thought?
par: Shaaban, Tamara, et autres
Publié: (2024)

QMeCha: quantum Monte Carlo package for fermions in embedding environments
par: Barborini, Matteo, et autres
Publié: (2025)

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
par: Yuan, Xiang, et autres
Publié: (2023)

Understanding halide segregation in metal halide perovskites through defect thermodynamics
par: Navid, Abrar Fahim, et autres
Publié: (2026)

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
par: Moldabekov, Zhandos A., et autres
Publié: (2024)

Mechanistic study of mixed lithium halides solid state electrolytes
par: Tisi, Davide, et autres
Publié: (2025)

Partial Orientation Retrieval of Proteins From Coulomb Explosions
par: André, Tomas, et autres
Publié: (2024)

Machine-Learned Potentials for Solvation Modeling
par: Banchode, Roopshree, et autres
Publié: (2025)

Report on the second Toulouse Tensor Workshop
par: Brandejs, Jan, et autres
Publié: (2026)

Dimensionality-dependent electronic and vibrational dynamics in low-dimensional organic-inorganic tin halides
par: He, Yanmei, et autres
Publié: (2025)

A static quantum embedding scheme based on coupled cluster theory
par: Shee, Avijit, et autres
Publié: (2024)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
par: Moldabekov, Zhandos A., et autres
Publié: (2025)

Exact mid-IR quantum vibrational spectra of neutral water clusters
par: Tran, Henry K., et autres
Publié: (2025)

Multilevel DFT Response Theory
par: Barlini, Alberto, et autres
Publié: (2026)

Thermodynamic understanding of crystal nucleation and growth for halide perovskite films
par: Da‐Yeong Lee, et autres
Publié: (2026)

Exciton-photocarrier interference in mixed lead-halide-perovskite nanocrystals
par: Rojas-Gatjens, Esteban, et autres
Publié: (2024)

Defect chemistry of mixed ionic-electronic conductors under light: halide perovskites as master example
par: Moia, Davide, et autres
Publié: (2025)

Pooling Solvent Mixtures for Solvation Free Energy Predictions
par: Leenhouts, Roel J., et autres
Publié: (2024)

Magnetic properties of layered hybrid organic-inorganic metal-halide perovskites: transition metal, organic cation and perovskite phase effects
par: Asensio, Yaiza, et autres
Publié: (2024)

Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
par: Klētnieks, Ēriks, et autres
Publié: (2023)

Non-markovian neural quantum propagator and its application to the simulation of ultrafast nonlinear spectra
par: Zhang, Jiaji, et autres
Publié: (2024)

Octahedral tilting and B-site off-centering in halide perovskites are not coupled
par: Hylton-Farrington, Colin M., et autres
Publié: (2025)

Transfer learning for atomistic simulations using GNNs and kernel mean embeddings
par: Falk, John, et autres
Publié: (2023)

Theoretical insights into the role of lattice fluctuations on the excited behavior of lead halide perovskites
par: Park, Yoonjae, et autres
Publié: (2024)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
par: Kirsch, Till, et autres
Publié: (2021)

A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlation
par: Fischer, Eric W., et autres
Publié: (2024)

Collective Strong Coupling Modifies Aggregation and Solvation
par: Castagnola, Matteo, et autres
Publié: (2023)

Ultrafast exciton polaron dynamics in 2D Ruddlesden Popper lead halide perovskites
par: Mondal, Anirban, et autres
Publié: (2025)

Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
par: Mangiameli, Alessandro, et autres
Publié: (2026)

Protein structure classification based on X-ray laser induced Coulomb explosion
par: André, Tomas, et autres
Publié: (2024)

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
par: Sagredo, Francisca, et autres
Publié: (2024)

A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theory
par: Pierce, Karl, et autres
Publié: (2026)