Quantum Computing Beyond Ground State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State
Alan Bidart, Prateek Vaish, Tilas Kabengele et al.
Chemical Physics papers — page 63
physics.chem-phBrowse archive
Discovery of Sustainable Refrigerants through Physics-Informed RL Fine-Tuning of Sequence Models
Adrien Goldszal, Diego Calanzone, Vincent Taboga et al.Short-Range Solvent-Solvent and Ion-Solvent Correlations at Metal-Electrolyte Interfaces: Parameterization and Benchmarking
Mengke Zhang, Jun HuangSeniority-zero Linear Canonical Transformation Theory
Daniel F. Calero-Osorio, Paul W. AyersQuantum-electrodynamical time-dependent density functional theory description of molecules in optical cavities
Yetmgeta Aklilu, Matthew Shepherd, Cody L. Covington et al.How special are the dynamics of deep eutectic solvents? A Look at the Prototypical Case of Ethaline
Mohammad Nadim Kamar, Armin Mozhdehei, Basma Dupont et al.Biological Crowding Annihilates Terahertz Transmission Nonlinearity in Aqueous Protein Solutions
Ellen M. Adams, Igor Ilyakov, Manthan Raj et al.A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
Leon Otis, Sri Gudivada, Marvin Friede et al."Gold-Standard" -Machine Learned and Transferable Potential for Linear Alkanes
Chen Qu, Thomas C. Allison, Apurba Nandi et al.Nuclear-electronic orbital second-order coupled cluster for excited states
Jonathan H. Fetherolf, Fabijan Pavošević, Sharon Hammes-SchifferMesoNet: A Fundamental Principle for Multi-Representation Learning in Complex Chemical Systems
Jinming Fan, Chao Qian, Shaodong ZhouUnsymmetrical synthesis of benzimidazole-fused naphthalene imides with panchromatic absorption and redox activity
Guan-Ru Lin, Huai-Chih Chang, Yi-Chen Wu et al.Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
Yoonjae Park, Adam P. WillardThe [3+1] Formulation of Chemical Dynamics in Curved Spacetime under the Eulerian Observer
Xingyu Zhang, Jinke Yu, Qingyong MengFirst principles simulation of the collective rovibronic ground state in a cavity
Niclas Krupp, Moritz Huber, Cheng Luo et al.Data-driven approach to the design of complexing agents for trivalent transuranium elements
Kirill V. Karpov, Ivan S. Pikulin, Grigory V. Bokov et al.DeepEOSNet: Capturing the dependency on thermodynamic state in property prediction tasks
Jan Pavšek, Alexander Mitsos, Manuel Dahmen et al.The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
Mikołaj J. Gawkowski, Mingjia Li, Benjamin X. Shi et al.Efficient All-Electron Periodic Fourier-Transformed Coulomb Method
Hieu Q. Dinh, Adam Rettig, Xintian Feng et al.A State-Specific Iterative Decoupling Scheme Based on Perturbation Theory for Low-Energy Electronic States
Oussama Bindech, Saad yalouz, Vincent RobertIncorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
Dmitry Korogod, Olga Chalykh, Max Hodapp et al.DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction
Manajit Das, Ajnabiul Hoque, Mayank Baranwal et al.A new family of seniority-restricted coupled cluster methods
Ramón Alain Miranda-Quintana, Rugwed Lokhande, Carlos E. V. de Moura et al.Exploring new construction schemes for extended-hierarchy CI (ehCI) wavefunctions
Rugwed A. Lokhande, Carlos E. V. de Moura, Pratiksha B. Gaikwad et al.Fluorescence-detected Wavepacket Interferometry reveals time-varying Exciton Relaxation Pathways in single Light-Harvesting Complexes
Stephan Wiesneth, Paul Recknagel, Alastair T. Gardiner et al.