Copertina

Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Kjønstad, Eirik F., Fajen, O. Jonathan, Paul, Alexander C., Angelico, Sara, Mayer, Dennis, Gühr, Markus, Wolf, Thomas J. A., Martínez, Todd J., Koch, Henrik
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
di: Kjønstad, Eirik F., et al.
Pubblicazione: (2024)

Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
di: Angelico, Sara, et al.
Pubblicazione: (2024)

Generalized coupled cluster theory for ground and excited state intersections
di: Rossi, Federico, et al.
Pubblicazione: (2024)

Analytical evaluation of ground state gradients in quantum electrodynamics coupled cluster theory
di: Lexander, Marcus Takvam, et al.
Pubblicazione: (2024)

Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
di: Stoll, Leo, et al.
Pubblicazione: (2025)

Understanding failures in electronic structure methods arising from the geometric phase effect
di: Kjønstad, Eirik F., et al.
Pubblicazione: (2024)

Can phaseless auxiliary-field quantum Monte Carlo with broken symmetry trials describe iron-sulfur clusters?
di: Kjønstad, Eirik F., et al.
Pubblicazione: (2026)

Accelerating CCSD(T) on Graphical Processing Units (GPUs)
di: Fajen, O. Jonathan, et al.
Pubblicazione: (2025)

Shadow excited state molecular dynamics with the \DeltaSCF method
di: Fajen, O. Jonathan, et al.
Pubblicazione: (2025)

Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
di: Kjønstad, Eirik F., et al.
Pubblicazione: (2025)

Realistic ab initio predictions of excimer behavior under collective light-matter strong coupling
di: Castagnola, Matteo, et al.
Pubblicazione: (2024)

Strong coupling Møller-Plesset perturbation theory
di: Moutaoukal, Yassir El, et al.
Pubblicazione: (2025)

Strong coupling quantum electrodynamics Hartree-Fock response theory
di: Castagnola, Matteo, et al.
Pubblicazione: (2025)

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

Convex Hartree-Fock theory: A simple framework for ground state conical intersections
di: Rossi, Federico, et al.
Pubblicazione: (2025)

A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
di: Thiam, Guillaume, et al.
Pubblicazione: (2024)

Configuration weights in coupled-cluster theory
di: Kristiansen, Håkon Emil, et al.
Pubblicazione: (2024)

Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
di: Hohenstein, Edward G., et al.
Pubblicazione: (2021)

Valence photoelectron spectra of thiouracils in the gas phase
di: Mayer, Dennis, et al.
Pubblicazione: (2025)

Diagrams and symmetry in polaritonic coupled cluster theory
di: Monzel, Laurenz, et al.
Pubblicazione: (2024)

Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
di: Wang, Yuanheng, et al.
Pubblicazione: (2024)

Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
di: Hait, Diptarka, et al.
Pubblicazione: (2024)

Diagrammatic theory of the irreducible coupled-cluster self-energy
di: Coveney, Christopher J. N., et al.
Pubblicazione: (2023)

Strong coupling electron-photon dynamics: a real-time investigation of energy redistribution in molecular polaritons
di: Castagnola, Matteo, et al.
Pubblicazione: (2024)

A COMSOL framework for predicting hydrogen embrittlement -- Part I: coupled hydrogen transport
di: Díaz, A., et al.
Pubblicazione: (2025)

Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshell
di: Koval, Natalia E., et al.
Pubblicazione: (2024)

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

The coherent-state transformation in quantum electrodynamics coupled cluster theory
di: Fischer, Eric W.
Pubblicazione: (2026)

Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems
di: Lambie, S., et al.
Pubblicazione: (2025)

Polaritonic control of blackbody infrared radiative dissociation
di: Suyabatmaz, Enes, et al.
Pubblicazione: (2024)

Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
di: Liu, Junzi, et al.
Pubblicazione: (2021)

A static quantum embedding scheme based on coupled cluster theory
di: Shee, Avijit, et al.
Pubblicazione: (2024)

Equation-of-motion internally contracted multireference unitary coupled-cluster theory
di: Li, Shuhang, et al.
Pubblicazione: (2025)

Degenerate coupled-cluster theory
di: Hirata, So
Pubblicazione: (2026)

An attractive way to correct for missing singles excitations in unitary coupled cluster doubles theory
di: Windom, Zachary W., et al.
Pubblicazione: (2024)

Multi-reference coupled cluster theory using the normal ordered exponential ansatz
di: Gunasekera, Alexander, et al.
Pubblicazione: (2024)

Nuclear-electronic orbital second-order coupled cluster for excited states
di: Fetherolf, Jonathan H., et al.
Pubblicazione: (2025)

An "ultimate" coupled cluster method based entirely on $T_2$
di: Windom, Zachary W., et al.
Pubblicazione: (2024)

Analysis of fourth-, fifth-, and infinite-order triple excitations in unitary coupled cluster theory
di: Windom, Zachary W., et al.
Pubblicazione: (2025)

Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated molecules
di: Zamani, Abdulrahman Y., et al.
Pubblicazione: (2026)