:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Author:	Kong, Jing
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2405.00203
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Exact sampling of molecules in chemical space
by: Weinreich, Jan, et al.
Published: (2023)

Diagnosing and fixing common problems in Bayesian optimization for molecule design
by: Tripp, Austin, et al.
Published: (2024)

From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems
by: Ullah, Arif
Published: (2025)

Density functional theory for fractional charge: Locality, size consistency, and exchange-correlation
by: Kong, Jing
Published: (2022)

All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
by: Jeszenszki, Péter, et al.
Published: (2021)

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
by: Barrett, Rhyan, et al.
Published: (2023)

A hidden chemical assembly mechanism: reconstruction-by-reconstruction cycle growth in HKUST-1 MOF layer synthesis
by: Koehler, T., et al.
Published: (2024)

Rigorous quantum calculations for atom-molecule chemical reactions in electric fields: from single to multiple partial wave regimes
by: Tscherbul, Timur V., et al.
Published: (2025)

Differentiable Electrochemistry: A paradigm for uncovering hidden physical phenomena in electrochemical systems
by: Chen, Haotian, et al.
Published: (2025)

A versatile and transportable endstation for controlled molecule experiments
by: Jin, Wuwei, et al.
Published: (2024)

Fragmentation in Coulomb explosion of hydrocarbon molecules
by: Taylor, Samuel S., et al.
Published: (2024)

onepot CORE -- an enumerated chemical space to streamline drug discovery, enabled by automated small molecule synthesis and AI
by: Tyrin, Andrei S., et al.
Published: (2026)

A molecule with half-Möbius topology
by: Roncevic, Igor, et al.
Published: (2025)

Learning simple heuristic rules for classifying materials based on chemical composition
by: Ma, Andrew, et al.
Published: (2025)

All-in-one foundational models learning across quantum chemical levels
by: Chen, Yuxinxin, et al.
Published: (2024)

The role of anharmonicity in single-molecule spin-crossover
by: Guan, Chuan, et al.
Published: (2024)

Deriving the Redfield equation for electronically open molecules
by: Sannes, Bendik Stoa, et al.
Published: (2024)

Spin-to-charge conversion modulated by chiral molecules
by: Liu, Peng-Yi, et al.
Published: (2025)

Extended system-bath entanglement theorem for multiple bosonic or fermionic environments
by: Su, Yu, et al.
Published: (2024)

Dissociation of hydrofluorocarbon molecules after electron impact in plasma
by: Makhov, Dmitry V., et al.
Published: (2024)

Multidimensional tunnelling of molecules aligned by strong electric fields
by: Geuther, J. Amira, et al.
Published: (2025)

Bound and autoionizing potential energy curves in the CH molecule
by: Hvizdos, David, et al.
Published: (2023)

Attosecond metrology of 2D charge distribution in molecules
by: Loriot, V., et al.
Published: (2022)

How to find molecules with long-lasting charge migration?
by: Scheidegger, Alan, et al.
Published: (2023)

Full quantum state control of chiral molecules
by: Lee, JuHyeon, et al.
Published: (2024)

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

Accelerated lignocellulosic molecule adsorption structure determination
by: Jestilä, Joakim S., et al.
Published: (2023)

Long-range states in collisions of ultracold molecules
by: Croft, James F. E., et al.
Published: (2026)

Nonlinear vortex dichroism in chiral molecules
by: Cheeseman, Luke, et al.
Published: (2024)

Photoluminescent registration of fullerite C$_{60}$ derivatives during chemical interaction with H$_{2}$ and N$_{2}$ molecules
by: Zoryansky, Victor, et al.
Published: (2026)

Computing solvation free energies of small molecules with experimental accuracy
by: Moore, J. Harry, et al.
Published: (2024)

Inverse optically-induced ring currents in ring-shaped molecules
by: Nandipati, Krishna Reddy, et al.
Published: (2024)

Atomic momentum distributions in polyatomic molecules in rotational-vibrational eigenstates
by: Sakaguchi, Sota, et al.
Published: (2024)

Generative design of functional organic molecules for terahertz radiation detection
by: Koczor-Benda, Zsuzsanna, et al.
Published: (2025)

Unraveling vibronic interactions in molecules functionalized with optical cycling centers
by: Wojcik, Pawel, et al.
Published: (2025)

Coupled cluster theory for positron binding in anions and polyatomic molecules
by: Riso, Rosario R., et al.
Published: (2026)

Electron-nucleus Araki-Sucher correction in the hydrogen molecule isotopologues
by: Komasa, Jacek
Published: (2025)

Ultrafast electron diffractive imaging of the dissociation of pre-excited molecules
by: Xiong, Yanwei, et al.
Published: (2025)

Quantum tomography of molecules using ultrafast electron diffraction
by: Jiang, Jiayang, et al.
Published: (2024)

Relevant, hidden, and frustrated information in high-dimensional analyses of complex dynamical systems with internal noise
by: Lionello, Chiara, et al.
Published: (2024)