Copertina

Polarizable Embedding QM/MM for Periodic Systems

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Bessner, Julian, Nair, Anoop Ajaya Kumar, Christiansen, Magnus Andreas Hilduberg, Jacob, Timo, Jónsson, Hannes, Jónsson, Elvar Örn
Natura:	Preprint
Pubblicazione:	2026
Soggetti:	Chemical Physics Materials Science J.2.4
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Locally Scaled Self-Interaction Corrected Energy Functionals with Complex Optimal Orbitals
di: John, Jukka, et al.
Pubblicazione: (2026)

Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
di: Christiansen, Magnus A. H., et al.
Pubblicazione: (2025)

Vertical Excitation Energies of Embedded Systems: The Vertical Excitation Model (VEM) within Polarizable QM/MM
di: Sepali, Chiara, et al.
Pubblicazione: (2025)

The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
di: Bondanza, Mattia, et al.
Pubblicazione: (2024)

Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe$^{+3}$(aq)
di: Goswami, Amrita, et al.
Pubblicazione: (2023)

Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
di: Birgisson, Benedikt O., et al.
Pubblicazione: (2025)

A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
di: Schmerwitz, Yorick L. A., et al.
Pubblicazione: (2024)

Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
di: Levi, Gianluca, et al.
Pubblicazione: (2025)

Natural-Orbital-Based Neural Network Configuration Interaction
di: Thirion, Louis, et al.
Pubblicazione: (2025)

ChemFit: A framework for automated high-dimensional model parameter optimization
di: Sallermann, Moritz, et al.
Pubblicazione: (2026)

Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
di: Tambovtsev, Ivan, et al.
Pubblicazione: (2025)

Variational Calculations of the Excited States of the Charged NV-center in Diamond Using a Hybrid Functional
di: Sun, Lei, et al.
Pubblicazione: (2025)

Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
di: Levy, Andrea, et al.
Pubblicazione: (2025)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
di: Kirsch, Till, et al.
Pubblicazione: (2021)

Single Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules
di: Christiansen, Magnus A. H., et al.
Pubblicazione: (2024)

The Effect of Chlorine Substitution on Rotational Speed and Light Absorption of Second Generation Molecular Motors
di: Tambovtsev, Ivan, et al.
Pubblicazione: (2025)

Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
di: Li, Chenghan, et al.
Pubblicazione: (2024)

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
di: Chen, Xin, et al.
Pubblicazione: (2024)

Multiple Adsorption of CO Molecules on Transition Metal Substitutional Impurities in Copper Surfaces
di: Magnus A. H. Christiansen, et al.
Pubblicazione: (2025)

Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches
di: Goswami, Rohit, et al.
Pubblicazione: (2025)

Self-consistent Quantum Linear Response with a Polarizable Embedding environment
di: Reinholdt, Peter, et al.
Pubblicazione: (2024)

Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
di: Goswami, Rohit, et al.
Pubblicazione: (2026)

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
di: Birgisson, Benedikt O, et al.
Pubblicazione: (2025)

Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
di: Fay, Thomas P., et al.
Pubblicazione: (2024)

Surface sites drive Fe enrichment at reactive olivine interfaces
di: Geng, Ming, et al.
Pubblicazione: (2020)

Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
di: Barreiro-Lage, Darío, et al.
Pubblicazione: (2026)

Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction
di: Schmerwitz, Yorick Leonard Adrian, et al.
Pubblicazione: (2024)

Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes
di: Hanslin, Sander Ø., et al.
Pubblicazione: (2024)

Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
di: Labat, Maxime, et al.
Pubblicazione: (2025)

Incorporating QM/MM molecular dynamics into the few-mode quantization approach for light-matter interactions in nanophotonic structures
di: Tichauer, Ruth H., et al.
Pubblicazione: (2025)

Simulating Ionized States in Realistic Chemical Environments With Algebraic Diagrammatic Construction Theory and Polarizable Embedding
di: Serna, James D., et al.
Pubblicazione: (2024)

Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions
di: Goswami, Rohit, et al.
Pubblicazione: (2025)

DMRG/FQ: a Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges
di: Rinaldi, Matteo, et al.
Pubblicazione: (2026)

OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
di: Levy, Andrea, et al.
Pubblicazione: (2025)

The Q-AMOEBA (CF) Polarizable Potential
di: Mauger, Nastasia, et al.
Pubblicazione: (2025)

Molecular Polarizability under Vibrational Strong Coupling
di: Schnappinger, Thomas, et al.
Pubblicazione: (2025)

Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
di: Nagy, Dániel, et al.
Pubblicazione: (2024)

Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
di: Tambovtsev, Ivan, et al.
Pubblicazione: (2024)

Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption
di: Sodomaco, Sveva, et al.
Pubblicazione: (2025)

Emergence of rigid Polycrystals from atomistic Systems with general Interactions
di: Kreutz, Leonard, et al.
Pubblicazione: (2026)