Physical chemistry
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- Analytic Gradients and Nonadiabatic Couplings for Device-Resident DMRG-QD-NEVPT2 Through Conical Intersections on a Consumer GPU
- Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential
- Importance-Reweighted Fock-Space Variational Monte Carlo
- Vibrational spectroscopy identifies the bond asymmetry of hexagonal diamond
- Separation Methods in Biomedical Analysis, a Booming Field
- A spectral reset law explains and predicts periodic recurrence in the elements
- Tape‐Stripped Proteomics: A Comparative Analysis of Different Sample Collection Approaches
- METALICA: METAdynamics and repLICA exchange for enhanced diffusion sampling
- Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo package
- Brownian motion with geometry-dependent hydrodynamic memory
- Hydrodynamic memory in overdamped colloidal dynamics
- Electron spectra from strong-field enhanced ionization in heavy water
- A note on the accuracy of spin-densities from Kohn-Sham Density Functional Theory
- Spatially-resolved methane decomposition in a short glow discharge: insights into suprathermal hydrogen and radical chemistry
- Local energetic coupling enhances the expressivity of chemical computation
- PyExoCross 2.0: A Python Framework for LTE and non-LTE Spectra, Cross Sections, and Spectroscopic Post-processing of Atomic and Molecular Line Lists
- Floquet Theory and Average Hamiltonian Theory Revisited: Equivalence, Convergence and Applications to NMR
- Large-scale NMR simulation on a trapped-ion quantum computer
- Probabilistic Deep Learning Framework for Phase Transformation Forecasting aided by In Situ High temperature Microscopy
- Understanding the spin coherence of molecular photoexcited triplet states from first principles
- Revisiting the CeO Anion Photoelectron Spectrum: Resolving the Assignment and Photodetachment Mechanism of Satellite Transitions
- Hartree-Fock Density-Matrix Renormalization Group for Very Long Chains
- QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules
- Discovering Kinetically Significant Reaction Mechanisms Beyond Chemical Intuition in Condensed-Phase Radiolysis
- Classical Active-Space Hybrid Quantum Subspace Expansion (CASH-QSE): Quantum Corrections without Remeasuring the Classically Calculable Energy