Copertina

Benchmarking ionization potentials from pCCD tailored coupled cluster models

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Gałyńska, Marta, Boguslawski, Katharina
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics 92E10
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Efficient and reliable modeling of large $π$-electron systems with the Pariser--Parr--Pople Hamiltonian and pCCD-based methods
di: Karimi, Zahra, et al.
Pubblicazione: (2025)

Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties
di: Ahmadkhani, Somayeh, et al.
Pubblicazione: (2024)

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
di: Jahani, Seyedehdelaram, et al.
Pubblicazione: (2025)

Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
di: Gałyńska, Marta, et al.
Pubblicazione: (2024)

A Mathematical Primer on Water Ice
di: Scott, L. Ridgway
Pubblicazione: (2025)

Cyclic random graph models predicting giant molecules in hydrocarbon pyrolysis
di: Ruth, Perrin E., et al.
Pubblicazione: (2024)

A Flexible, Automated, and Basis-Set Insensitive Domain-Based Charge-Transfer Decomposition for Correlated Wavefunctions and its Application to Inter- and Intramolecular Cases
di: Szczuczko, Lena, et al.
Pubblicazione: (2026)

Frozen density embedding with pCCD electron densities
di: Chakraborty, Rahul, et al.
Pubblicazione: (2026)

Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $π$-Linker of Carbazole-Based Systems
di: Pandey, Ram Dhari, et al.
Pubblicazione: (2025)

Changing the paradigm in f-containing cold molecules: the impact of spin-orbit coupling and f-d transitions on quasi-bound vibrational states
di: Gałyńska, Marta, et al.
Pubblicazione: (2024)

Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
di: Rodríguez-Mayorga, Mauricio, et al.
Pubblicazione: (2024)

Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
di: Gałyńska, Marta, et al.
Pubblicazione: (2024)

Numerical Analysis of the Complete Active-Space Extended Koopmans's Theorem
di: Hemmati, Reza, et al.
Pubblicazione: (2024)

Unassigned distance geometry and the Buckminsterfullerene
di: Liberti, Leo
Pubblicazione: (2024)

Theory and algorithms for clusters of cycles in graphs for material networks
di: Ruth, Perrin E., et al.
Pubblicazione: (2025)

Incentives for self-isolation based on incidence rather than prevalence could help to flatten the curve: a modelling study
di: de Meijere, Giulia, et al.
Pubblicazione: (2025)

Stochastic simulation of binary annihilation reactions within q-analysis formalism
di: Bastardo, José, et al.
Pubblicazione: (2024)

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
di: Boguslawski, Katharina, et al.
Pubblicazione: (2026)

The relationship between structure and excited-state properties in polyanilines from geminal-based methods
di: Jahani, Seyedehdelaram, et al.
Pubblicazione: (2023)

Hilbert space multireference coupled clusters tailored by matrix product states
di: Demel, Ondrej, et al.
Pubblicazione: (2023)

Chemical Systems as Ternary $Γ$-Semirings:Theory, Case Studies, and Operational Tests
di: Gokavarapu, Chandrasekhar, et al.
Pubblicazione: (2025)

Lorenz ordering of parasite loads across hosts in Isham's model of Host-Macroparasite Interaction
di: McVinish, R.
Pubblicazione: (2025)

Some challenges of diffused interfaces in implicit-solvent models
di: Guerrero-Montero, Mauricio, et al.
Pubblicazione: (2024)

Transfer learning from first-principles calculations to experiments with chemistry-informed domain transformation
di: Yahagi, Yuta, et al.
Pubblicazione: (2025)

Some open mathematical problems on fullerenes
di: Bille, Artur, et al.
Pubblicazione: (2024)

Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
di: Behjou, Saman, et al.
Pubblicazione: (2026)

Two-component relativistic equation-of-motion coupled cluster for electron ionization
di: Yuwono, Stephen H., et al.
Pubblicazione: (2024)

Thermodynamics of Chemical Reactions in Open Systems Reduced by PEA and QSSA
di: Zhang, Xinyu, et al.
Pubblicazione: (2025)

Quantum Mechanical Analysis of Neutron Wavefunction Overlap and Nuclear Interaction Probability with Carborane Cage ($^{10}$B10) in Boron Neutron Capture Therapy
di: Su, Hung-Te Henry, et al.
Pubblicazione: (2025)

The Michaelis--Menten reaction at low substrate concentrations: Pseudo-first-order kinetics and conditions for timescale separation
di: Eilertsen, Justin, et al.
Pubblicazione: (2024)

Exploring Non-Steady-State Charge Transport Dynamics in Information Processing: Insights from Reservoir Computing
di: Li, Zheyang, et al.
Pubblicazione: (2023)

Automorphisms and quotients of 2-colored quasi best match graphs
di: Korchmaros, Annachiara
Pubblicazione: (2025)

Stoichiometric recipes for periodic oscillations in reaction networks
di: Blokhuis, Alexander, et al.
Pubblicazione: (2025)

Simulating stochastic population dynamics: The Linear Noise Approximation can capture non-linear phenomena
di: Truman-Williams, Frederick, et al.
Pubblicazione: (2025)

Static Embedding with Pair Coupled Cluster Doubles Based Methods
di: Chakraborty, Rahul, et al.
Pubblicazione: (2023)

Accelerating Materials Discovery: Learning a Universal Representation of Chemical Processes for Cross-Domain Property Prediction
di: Tsitsvero, Mikhail, et al.
Pubblicazione: (2025)

An Investigation of Physics Informed Neural Networks to solve the Poisson-Boltzmann Equation in Molecular Electrostatics
di: Achondo, Martin A., et al.
Pubblicazione: (2024)

Noise-robust chemical reaction networks training artificial neural networks
di: Kang, Sunghwa, et al.
Pubblicazione: (2024)

Learning inducing points and uncertainty on molecular data by scalable variational Gaussian processes
di: Tsitsvero, Mikhail, et al.
Pubblicazione: (2022)

Unstable Cores are the source of instability in chemical reaction networks
di: Vassena, Nicola, et al.
Pubblicazione: (2023)