NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Sparrow, Zachary M., Ernst, Brian G., Joo, Paul T., Lao, Ka Un, DiStasio Jr, Robert A.
Format:	Preprint
Published:	2021
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Accurate molecular polarizabilities with coupled-cluster theory and machine learning
by: Wilkins, David M., et al.
Published: (2018)

Developing a Machine-Learning Interatomic Potential for Non-Covalent Interactions in Proteins
by: Zeng, Lejia, et al.
Published: (2026)

Non-Equilibrium Dynamics of the Time-Dependent Excitonic Coupling in Fluorescent Protein Dimers
by: Christie, Robson, et al.
Published: (2026)

Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes
by: Fishman, Vladimir, et al.
Published: (2026)

High-Temperature Non-Equilibrium Atom-Diatom Collisional Energy Transfer
by: Zhao, Xiaorui, et al.
Published: (2024)

Treatment of Thermal Non-Equilibrium Dissociation Rates: Application to $\rm H_2$
by: Carroll, Alex T., et al.
Published: (2025)

Steering Non-Equilibrium Molecular Dynamics in Optical Cavities
by: Xiao, Mingxuan, et al.
Published: (2024)

Natural Orbital Non-Orthogonal Configuration Interaction
by: Graf, Daniel, et al.
Published: (2024)

$Δ$-ML Ensembles for Selecting Quantum Chemistry Methods to Compute Intermolecular Interactions
by: Wallace, Austin M., et al.
Published: (2025)

A Reverse Non-Equilibrium Molecular Dynamics (RNEMD) Algorithm for Coupled Mass and Heat Transport in Mixtures
by: Drisko, Cody R., et al.
Published: (2024)

Looking Inside the Widom Region: Non-Equilibrium Stratification in Supercritical CO2
by: Fruton, Paul, et al.
Published: (2025)

Interaction frames in solid-state NMR: A case study for chemical-shift-selective irradiation schemes
by: Chávez, Matías, et al.
Published: (2022)

Biocatalytic and Biomimetic Catalysis for Intermolecular Cyclopropanation of Olefins: A Review
by: Yu Lin, et al.
Published: (2025)

Probing the Temporal Response of Liquid Water to a THz Pump Pulse Using Machine Learning-Accelerated Non-Equilibrium Molecular Dynamics
by: Joll, Kit, et al.
Published: (2025)

How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling
by: Garzon-Ramirez, Antonio J., et al.
Published: (2026)

Intermolecular Interactions between Polyethylene, Water, and Potential Antistatic and Slip Additives: a Molecular Dynamics Study
by: Cammarata, María del Mar, et al.
Published: (2025)

Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
by: Liao, Yi-Lun, et al.
Published: (2024)

Local Proton Disorder Induced Intermolecular H-H Coupling in Ionization of Dense Ammonia
by: Tao, Yu, et al.
Published: (2025)

Chemical Origins of Non-Bonded Interactions Within and Between Solids
by: Robinson, Paul J., et al.
Published: (2026)

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
by: Sukurma, Zoran, et al.
Published: (2025)

Collective Energy Transfer to a Spectator Atom via Multi-Center Intermolecular Coulombic Decay
by: Barik, Saroj, et al.
Published: (2023)

Theory of Molecular Emission Power Spectra. III. Non-Hermitian Interactions in Multichromophoric Systems Coupled with Polaritons
by: Wang, Siwei, et al.
Published: (2024)

Another Angle on Benchmarking Noncovalent Interactions
by: Fishman, Vladimir, et al.
Published: (2024)

HBAT 2: A Python Package to Analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures
by: Tiwari, Abhishek
Published: (2026)

Attempts to Achieve Targeted Covalent Inhibition of Hsp90 β
by: Terin D'Amico, et al.
Published: (2026)

Long-Short-Range Message-Passing: A Physics-Informed Framework to Capture Non-Local Interaction for Scalable Molecular Dynamics Simulation
by: Li, Yunyang, et al.
Published: (2023)

Tuning the Spin Interaction in Non-planar Organic Diradicals Through Mechanical Manipulation
by: Vegliante, Alessio, et al.
Published: (2024)

Liquid-liquid equilibria for (2-hydroxy benzaldehyde + n-alkane) mixtures. Intermolecular and proximity effects in systems containing hydroxyl and aldehyde groups
by: González, Juan Antonio, et al.
Published: (2024)

Is the Electron Hydrated Through Covalent Sharing?
by: Sajeev, Y.
Published: (2025)

Functionality Optimization for Singlet Fission Rate Screening in the Full-Dimensional Molecular and Intermolecular Coordinate Space
by: Greiner, Johannes, et al.
Published: (2024)

Non-Abelian transport distinguishes three usually equivalent notions of entropy production
by: Upadhyaya, Twesh, et al.
Published: (2023)

Elucidating the Synergetic Interplay between Average Intermolecular Coupling and Coupling Disorder in Short-Time Exciton Transfer
by: Wang, Siwei, et al.
Published: (2026)

Intermolecular Radiative Decay: A non-local decay mechanism providing an insider's view of the solvation shell
by: Söderström, Johan, et al.
Published: (2025)

Stochastic Equilibrium Raman Spectroscopy (STERS)
by: Cobb-Bruno, Colburn, et al.
Published: (2025)

Dual-comb Spectroscopy of Ammonia Formation in Non-thermal Plasmas
by: Sadiek, Ibrahim, et al.
Published: (2023)

Why Are Verdazyl Radicals Non-Emissive? An Experimental and Computational Study
by: Malinge, Alexandre, et al.
Published: (2026)

State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)
by: Larsson, Ernst Dennis Lægteskov Binau, et al.
Published: (2026)

Polaritonic Chemistry Enabled by Non-Local Metasurfaces
by: Verdelli, Francesco, et al.
Published: (2024)

Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
by: Fuchs, Paul, et al.
Published: (2025)

Non-empirical prediction of the length-dependent ionization potential in molecular chains
by: Ohad, Guy, et al.
Published: (2024)