Real-Time Emergence of Charge-Transfer-to-Solvent States from Core Excitation
Jiří Suchan, B. Scott Fales, Benjamin G. Levine et al.
Chemical Physics papers
physics.chem-phBrowse archive
ElemCo.jl: A Julia package for electron-correlation methods
Daniel Kats, Charlotte Rickert, Thomas Schraivogel et al.Franson-Interferometric Bounds on Entangled Two-Photon Absorption
Albin Hedse, Sankaran Ramesh, Luis Matheis et al.The off-diagonal low rank property: new opportunities for low-scaling computational chemistry methods
Zikuan WangCore-valence double ionization of SF6 involving S2p, F1s and S1s inner shells
Veronica Daver Ideböhn, Daniel M. Pereira, Lucas M. Cornetta et al.Benchmark of Multi-Channel Dyson Equation and Algebraic Diagrammatic Construction Methods for molecules
Mike Keizer, Stefano Paggi, J. Arjan Berger et al.Battery Recycling: Mechanistic Modelling of LiCoO2 Leaching with Coupled Diffusion-Reaction Kinetics and Film Passivation
Uddipta Sarma, Ganesh MadabattulaAn embedding method with constant potential boundary conditions
Lisa Hetzel, Martin Head-Gordon, Christopher J. SteinExploring electron transport in carbon wire systems using a wave function-based multiconfigurational non-equilibrium Green's function approach
Pranesh Raghavendran, Gabriela E. Campbell, Erik P. Hoy et al.Visualizing and Quantifying Atomic Contributions to Raman Intensities governed by Spatially-Resolved Atomic Interferences
Marc Broeckel, Johannes Gierschner, Alfred J Meixner et al.Dynamical Consequences of Nontrivial Topology of Molecular Conical Intersections
Indranil Ghosh, Kush Banker, Gregory S. EngelCollective intermolecular Coulombic decay beyond Coulomb
Alan G. Falkowski, Lorenz S. CederbaumEfficient, precise DFT calculations of NMR shieldings: Revisiting the finite field approach
Xiao Liu, Kaushik D. Nanda, Jiashu Liang et al.Quantum Vibronic Dynamics Shape Catalytically Relevant Au-Ligand Interfaces in Atomically Precise Gold Nanoclusters
Mengyuan Cui, Tianrui Chen, Junhua Zhou et al.Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theory
Danish Khan, Maurice D. Hanisch, Nikolai Argatoff et al.Differential Learning for Robust Prediction of Thermal Stability with Application to Energetic Materials
Megan C. Davis, R. Seaton Ullberg, Jeremy N. Schroeder et al.Wide-Field Opto-Iontronic iSCAT Mapping of Interfacial Charging and Electrical Connectivity
Zhu Zhang, Sanli FaezEnvironmental Control Extends Beyond Quantum Dephasing in Exciton Energy Transfer
Junhua Zhou, Tianrui Chen, Dehao Yuan et al.Tracking molecular hydrogen formation from ionized water in real time
Chuan Cheng, Chi-Hong Yuen, Eleanor Weckwerth et al.Real-Time Density--Source Mapping for Open Electron--Photon Systems
Xiaoyu ZhangGeneralizing Abell-Tersoff bond-order potential with explicit high-order many-body correlations for robust extrapolation of potential energy surfaces
Ikuma KohataImportance-Reweighted Fock-Space Variational Monte Carlo
Zheng CheBinding Affinity between Polymer Dots (Pdots) and Ovalbumin Protein at Varying pH
Xingfei Wei, Wandi Xu, Kushani Mendis et al.Polymer-Linked Nanoparticle Networks Running on Heat Can Act as Computing Devices
Xingfei Wei, Manuel Palma Banos, Rigoberto HernandezGeneral Symmetry-Based Potential Energy Surface Grid Reduction in Normal Coordinates
Can Liao, Markus Reiher