Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW and Wave Function Methods
Iryna Knysh, Filippo Lipparini, Aymeric Blondel et al.
Chemical Physics papers — page 129
physics.chem-phBrowse archive
"Best" iterative coupled-cluster triples model: More evidence for 3CC
Nakul Teke, Ajay Melekamburath, Bimal Gaudel et al.An "ultimate" coupled cluster method based entirely on T2
Zachary W. Windom, Ajith Perera, Rodney J. BartlettDescription of the hydrogen atom and the He+ ion in an optical cavity using the Pauli-Fierz Hamiltonian
Yetmgeta Aklilu, Kálmán VargaReal-Time Coupled Cluster Theory with Approximate Triples
Zhe Wang, Håkon Emil Kristiansen, Thomas Bondo Pedersen et al.Selected Configuration Interaction for Resonances
Yann Damour, Anthony Scemama, Fábris Kossoski et al.A new Green's function formalism for kinetic energy density functional for atomic and molecular system: Emergence of N-dependence using model potentials
Priya, Mainak SadhukhanArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
Rolf David, Miguel de la Puente, Axel Gomez et al.Prediction of Frequency-Dependent Optical Spectrum for Solid Materials: A Multi-Output & Multi-Fidelity Machine Learning Approach
Akram Ibrahim, Can AtacaA Machine Learning and Explainable AI Framework Tailored for Unbalanced Experimental Catalyst Discovery
Parastoo Semnani, Mihail Bogojeski, Florian Bley et al.Ab initio calculations of molecular double Auger decay rates
Přemysl KolorenčParallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node
Andor Menczer, Maarten van Damme, Alan Rask et al.MolTRES: Improving Chemical Language Representation Learning for Molecular Property Prediction
Jun-Hyung Park, Yeachan Kim, Mingyu Lee et al.Uni-ELF: A Multi-Level Representation Learning Framework for Electrolyte Formulation Design
Boshen Zeng, Sian Chen, Xinxin Liu et al.Influence of Pseudo-Jahn-Teller Activity on the Singlet-Triplet Gap of Azaphenalenes
Atreyee Majumdar, Komal Jindal, Surajit Das et al.DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
Thorben Fröhlking, Valerio Rizzi, Simone Aureli et al.Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics
Haifeng Lang, Takeshi SatoUnraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry
Marvin Alberts, Oliver Schilter, Federico Zipoli et al.Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry
James H. Thorpe, Zachary W. Windom, Rodney J. Bartlett et al.Accurate nuclear quantum statistics on machine-learned classical effective potentials
Iryna Zaporozhets, Félix Musil, Venkat Kapil et al.Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
Simon Müller, Thomas Nevolianis, Miquel Garcia-Ratés et al.2500 vibronic eigenstates of the NO3 radical
Henrik R. Larsson, Alexandra VielTime-Dependent Density Functional Theory Simulation for Analyzing Neutralization Process of Hydrogen Ion Injected onto Tungsten Surfaces
Yuto Toda, Arimichi Takayama, Atsushi M. ItoApplication of the Digital Annealer Unit in Optimizing Chemical Reaction Conditions for Enhanced Production Yields
Shih-Cheng Li, Pei-Hwa Wang, Jheng-Wei Su et al.Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
Lukas Konecny, Valeriia P. Kosheleva, Heiko Appel et al.