Cover Image

σ/π character of H-bonding in water clusters

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Bedniakov, Aleksandr S., Novakovskaya, Yulia V.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Materials Science Atomic and Molecular Clusters
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

3-Aminopropanol: polymolecular structures that determine unique solvation motifs
by: Novakovskaya, Yulia V.
Published: (2021)

Conjugation in hydrogen-bonded systems
by: Novakovskaya, Yulia V.
Published: (2012)

Flexibility and regularity of the hydration structure of a sodium ion. Nonempirical insight
by: Novakovskaya, Yulia V.
Published: (2021)

Complete insensitivity to ab initio data -- A new perspective on modeling collision-induced absorption of noble gas atoms
by: Chandran, Nikhila Ambika, et al.
Published: (2025)

Compound-tunable embedding potential method to model local electronic excitations on $f$-element ions in solids: Pilot relativistic coupled cluster study of Ce and Th impurities in yttrium orthophosphate, YPO$_4$
by: Oleynichenko, Alexander V., et al.
Published: (2023)

Theoretical Study of C36 and O@C36 Fullerene Isomers with (C1, C2, Cs, D2, D3h) symmetries: Geometry Optimization, Electrical Properties and Spectroscopic Analysis
by: Aljneed, Fouad, et al.
Published: (2026)

Development of an eReaxFF Force Field for BZY20 Solid Oxide Electrocatalysis
by: Hossain, Md Jamil, et al.
Published: (2023)

Physical spin torques from exactly constrained exchange-correlation torques
by: Desmarais, Jacques K., et al.
Published: (2025)

Metallic solid-state hydrogen storage crystals achieved through chemical precompression under ambient conditions
by: Liu, Baiqiang, et al.
Published: (2025)

Quantum Spin-1/2 Rings Built from [2]Triangulene Molecular Units
by: Li, Can, et al.
Published: (2026)

Optical cycling in charged complexes with Ra-N bonds
by: Isaev, Timur, et al.
Published: (2023)

The two-positron gluic bond as a manifestation of "super" van der Waals interactions
by: Goli, Mohammad, et al.
Published: (2026)

An Update to Isomers of Rydberg Excitations in Argon Clusters
by: Dhiman, Mukul, et al.
Published: (2024)

Insights into Polymer Electrolyte Stability and Reaction Pathways: A first-principle calculations study
by: Zhour, Kazem, et al.
Published: (2024)

Meta-Generalized-Gradient Approximation made Magnetic
by: Desmarais, Jacques K., et al.
Published: (2024)

Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
by: Pokhilko, Pavel, et al.
Published: (2024)

Exploring Quantum Active Learning for Materials Design and Discovery
by: Lourenço, Maicon Pierre, et al.
Published: (2024)

Comprehensive Molecular Representation from Equivariant Transformer
by: Tao, Nianze, et al.
Published: (2023)

Structures and stabilities of mixed clusters of fullerene and coronene molecules
by: Florin, Naemi, et al.
Published: (2024)

Real-time tracking the energy flow in cluster formation
by: Stadlhofer, Michael, et al.
Published: (2024)

Temperature-dependent photoionization thresholds of alkali-metal nanoparticles reveal thermal expansion and the melting transition
by: Haridy, Abdelrahman O., et al.
Published: (2026)

Isotope effect in the work function of lithium
by: Sheekhoon, Atef A., et al.
Published: (2026)

Photoionization of temperature-controlled nanoparticles in a beam: Accurate and efficient determination of ionization energies and work functions
by: Sheekhoon, Atef A., et al.
Published: (2026)

Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact
by: Florin, Naemi, et al.
Published: (2024)

On the rank-reduced relativistic coupled cluster method
by: Oleynichenko, Alexander V., et al.
Published: (2025)

Visualizing intense laser field driven electron dynamics in a multielectron molecule: dynamic electron localization, bonding properties and multiple ionization bursts
by: Bauerle, L., et al.
Published: (2025)

First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He
by: Demes, Sándor, et al.
Published: (2024)

Modeling formation and transport of clusters at high temperature and pressure gradients by implying partial chemical equilibrium
by: Stepanov, Eugene V., et al.
Published: (2025)

Hydrogen-atom roaming reactions in water clusters: Unveiling an unusual dimension of water reactivity through first-principles calculations and machine learning
by: Liu, Rui, et al.
Published: (2026)

Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
by: Spura, Thomas, et al.
Published: (2026)

Effect of the ${\rm^{15}N(p,α)^{12}C}$ reaction on the kinetic energy release of water molecule fragmentation
by: He, Zhuohang, et al.
Published: (2024)

A relativistic coupled-cluster treatment of magnetic hyperfine structure of the $X^2Π$ and $A^2Σ^+$ states of OH isotopologues
by: Usov, D. P., et al.
Published: (2025)

Shift of nanodroplet and nanocluster size distributions induced by dopant pick-up statistics
by: Riddle, Marie, et al.
Published: (2025)

Evolution of cavities in BCC-Fe with coexisting H and He under fusion environments
by: Wang, Jin, et al.
Published: (2025)

Many-body theory calculations of positronic-bonded molecular dianions
by: Cassidy, J. P., et al.
Published: (2023)

Tuning electronic and optical properties of 2D polymeric C$_{60}$ by stacking two layers
by: Shearsby, Dylan, et al.
Published: (2024)

Smallest [5,6]fullerene as building blocks for 2D networks with superior stability and enhanced photocatalytic performance
by: Wu, Jiaqi, et al.
Published: (2024)

Electron-Photon Exchange-Correlation Approximation for QEDFT
by: Lu, I-Te, et al.
Published: (2024)

Electron Impact Fragmentation Dynamics of Carbonyl Sulfide: A Combined Experimental and Theoretical Study
by: Ghosh, Soumya, et al.
Published: (2025)

Accurate Determination of Blackbody Radiation Shifts in a Strontium Molecular Lattice Clock
by: Iritani, B., et al.
Published: (2023)