:: Library Catalog

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Sonraí bibleagrafaíochta
Príomhchruthaitheoirí:	Litman, Yair, Michaelides, Angelos
Formáid:	Preprint
Foilsithe / Cruthaithe:	2025
Ábhair:	Chemical Physics
Rochtain ar líne:	https://arxiv.org/abs/2506.11734
Clibeanna:	Cuir clib leis Níl clibeanna ann, Bí ar an gcéad duine le clib a chur leis an taifead seo!

Míreanna comhchosúla

How reactive is water at the nanoscale and how to control it?
de réir: Advincula, Xavier R., et al.
Foilsithe / Cruthaithe: (2025)

Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
de réir: Advincula, Xavier R., et al.
Foilsithe / Cruthaithe: (2025)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys
de réir: Karageorgiou, Ioannis, et al.
Foilsithe / Cruthaithe: (2025)

Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
de réir: Brezina, Krystof, et al.
Foilsithe / Cruthaithe: (2025)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
de réir: Kuryla, Domantas, et al.
Foilsithe / Cruthaithe: (2025)

When Is Nanoconfined Water Different From Interfacial Water?
de réir: Advincula, Xavier R., et al.
Foilsithe / Cruthaithe: (2025)

Protons accumulate at the graphene-water interface
de réir: Advincula, Xavier R., et al.
Foilsithe / Cruthaithe: (2024)

Interaction between water and carbon nanostructures: How good are current density functional approximations?
de réir: Brandenburg, Jan Gerit, et al.
Foilsithe / Cruthaithe: (2019)

CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2025)

Wetting Transparency of Graphene: A macroscopic Window but Nanoscopic Mirror
de réir: Wang, Yongkang, et al.
Foilsithe / Cruthaithe: (2025)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
de réir: Della Pia, Flaviano, et al.
Foilsithe / Cruthaithe: (2024)

How Crystalline is Low-Density Amorphous Ice?
de réir: Davies, Michael Benedict, et al.
Foilsithe / Cruthaithe: (2023)

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2023)

Introduction to machine learning potentials for atomistic simulations
de réir: Thiemann, Fabian L., et al.
Foilsithe / Cruthaithe: (2024)

The Wetting of H$_2$O by CO$_2$
de réir: Brookes, Samuel G. H., et al.
Foilsithe / Cruthaithe: (2024)

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2023)

Quantum rates in dissipative systems with spatially varying friction
de réir: Bridge, Oliver, et al.
Foilsithe / Cruthaithe: (2024)

Symmetry and reactivity of $π$-systems in electric and magnetic fields: a perspective from conceptual DFT
de réir: Wibowo-Teale, Meilani, et al.
Foilsithe / Cruthaithe: (2024)

Nanoconfined superionic water is a molecular superionic
de réir: Coles, Samuel W., et al.
Foilsithe / Cruthaithe: (2025)

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2024)

Assessing the dissociation hierarchy of aniline under UV-induced multiphoton ionization
de réir: Selvaraj, Muthuamirthambal, et al.
Foilsithe / Cruthaithe: (2025)

Reevaluating Anomalous Electric Fields at the Air-Water Interface: A Surface-Specific Spectroscopic Survey
de réir: Shirley, Joseph C., et al.
Foilsithe / Cruthaithe: (2025)

An accurate and efficient framework for modelling the surface chemistry of ionic materials
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2024)

On the existence of distinct equilibrium configurations under orienting external electric fields
de réir: Lai, Duc Anh, et al.
Foilsithe / Cruthaithe: (2026)

How reproducible are first-principles simulations of liquid water?
de réir: ONeill, Niamh, et al.
Foilsithe / Cruthaithe: (2026)

Polaritonic control of blackbody infrared radiative dissociation
de réir: Suyabatmaz, Enes, et al.
Foilsithe / Cruthaithe: (2024)

Harnessing multi-mode optical structure for chemical reactivity
de réir: Ke, Yaling, et al.
Foilsithe / Cruthaithe: (2025)

Quantum coherence in dissociative electron attachment: isotope effect
de réir: Swain, Suvasis, et al.
Foilsithe / Cruthaithe: (2024)

The curious case of CO$_2$ dissociation on Cu(110)
de réir: Singh, Saurabh Kumar, et al.
Foilsithe / Cruthaithe: (2023)

Ultrafast electron diffractive imaging of the dissociation of pre-excited molecules
de réir: Xiong, Yanwei, et al.
Foilsithe / Cruthaithe: (2025)

False Metallization in Short-Ranged Machine Learned Interatomic Potentials
de réir: Parker, Isaac J., et al.
Foilsithe / Cruthaithe: (2026)

Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshell
de réir: Koval, Natalia E., et al.
Foilsithe / Cruthaithe: (2024)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
de réir: O'Neill, Niamh, et al.
Foilsithe / Cruthaithe: (2025)

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
de réir: Shi, Benjamin X., et al.
Foilsithe / Cruthaithe: (2026)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies
de réir: Kaur, Harveen, et al.
Foilsithe / Cruthaithe: (2024)

Multidimensional tunnelling of molecules aligned by strong electric fields
de réir: Geuther, J. Amira, et al.
Foilsithe / Cruthaithe: (2025)

Ab initio insights into plasmonic and strong-field contributions to H$_2$ dissociation on silver nanoshells
de réir: Koval, Natalia E., et al.
Foilsithe / Cruthaithe: (2025)

Isomer effects on neutral-loss dissociation channels of nitrogen-substituted PAH dications
de réir: Srivastav, Sumit, et al.
Foilsithe / Cruthaithe: (2025)

Modified Marrone-Treanor dissociation model: formulation and benchmarking for diatom/atom mixtures
de réir: Chaudhry, Ross S., et al.
Foilsithe / Cruthaithe: (2025)

A class and home problem on electrolyte transport: constant electric field implies electroneutrality, but electroneutrality does not imply a constant electric field
de réir: Gupta, Ankur
Foilsithe / Cruthaithe: (2026)