Cover Image

Exact mid-IR quantum vibrational spectra of neutral water clusters

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Tran, Henry K., Berkelbach, Timothy C.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Molecular vibrational mid-IR radiation amplified by high-biased graphene
by: Hong, Sunhwa, et al.
Published: (2025)

Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
by: Jasrasaria, Dipti, et al.
Published: (2024)

Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation
by: Bystrom, Kyle, et al.
Published: (2025)

Reaction Rate Theory for Electric Field Catalysis in Solution
by: Kundu, Sohang, et al.
Published: (2024)

Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
by: Jasrasaria, Dipti, et al.
Published: (2024)

Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory
by: Jasrasaria, Dipti, et al.
Published: (2024)

Theory of Acoustic Polarons in the Two-Dimensional SSH Model Applied to the Layered Superatomic Semiconductor Re6Se8Cl2
by: Shih, Petra, et al.
Published: (2024)

Core binding energies of solids with periodic EOM-CCSD
by: Vo, Ethan A., et al.
Published: (2025)

Periodic Local Coupled-Cluster Theory for Insulators and Metals
by: Ye, Hong-Zhou, et al.
Published: (2024)

Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)

Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory
by: Ye, Hong-Zhou, et al.
Published: (2023)

Practical and accurate density functionals for transition-metal heterogeneous catalysis
by: Shi, Benjamin X., et al.
Published: (2026)

Predictive quantum vibrational spectra through active learning 4G-NNPs
by: Faruque, Md Omar, et al.
Published: (2025)

Diabatic states of charge transfer with constrained charge equilibration
by: Kundu, Sohang, et al.
Published: (2024)

Conductivity of an electron coupled to anharmonic phonons
by: Fetherolf, Jonathan H., et al.
Published: (2022)

Neural canonical transformations for vibrational spectra of molecules
by: Zhang, Qi, et al.
Published: (2024)

Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry
by: Vo, Ethan A., et al.
Published: (2026)

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

Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)

Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
by: Zhang, Xing, et al.
Published: (2024)

Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
by: McCandler, Caitlin A., et al.
Published: (2026)

Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
by: Lu, Xin-Yu, et al.
Published: (2026)

Accelerating molecular vibrational spectra simulations with a physically informed deep learning model
by: Chen, Yuzhuo, et al.
Published: (2024)

Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
by: Liang, Yu Hsuan, et al.
Published: (2024)

Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
by: Kundu, Sohang, et al.
Published: (2025)

Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states
by: Sunaga, Ayaki, et al.
Published: (2025)

Real-time interpretation of neutron vibrational spectra with symmetry-equivariant Hessian matrix prediction
by: Han, Bowen, et al.
Published: (2025)

Vib2Mol: from vibrational spectra to molecular structures-a unified deep learning framework
by: Lu, Xinyu, et al.
Published: (2025)

Benchmarking vibrational spectra: 5000 accurate eigenstates of acetonitrile using tree tensor network states
by: Larsson, Henrik R.
Published: (2025)

The quantum nature of ubiquitous vibrational features revealed for ethylene glycol
by: Nandi, Apurba, et al.
Published: (2025)

Trotter simulation of vibrational Hamiltonians on a quantum computer
by: Malpathak, Shreyas, et al.
Published: (2025)

Fault-tolerant quantum computations of vibrational wave functions
by: Majland, Marco, et al.
Published: (2025)

How reproducible are first-principles simulations of liquid water?
by: ONeill, Niamh, et al.
Published: (2026)

Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy
by: Schnappinger, Thomas, et al.
Published: (2024)

MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
by: Morgunov, Anton, et al.
Published: (2024)

Enhancement of vibrationally assisted energy transfer by proximity to exceptional points, probed by fluorescence-detected vibrational spectroscopy
by: Li, Zeng-Zhao, et al.
Published: (2023)

h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
by: Limbu, Dil K., et al.
Published: (2024)

Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
by: B., Jessica A. Martinez, et al.
Published: (2024)

Spectral profile of ro-vibrational transitions of HCl broadened by He, Ar and SF6: testing the $β$-correction to the Hartmann-Tran profile and the speed dependent (complex) hard collision model
by: Le, T., et al.
Published: (2024)

Non-markovian neural quantum propagator and its application to the simulation of ultrafast nonlinear spectra
by: Zhang, Jiaji, et al.
Published: (2024)