Physical chemistry
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- Molecular Recognition by Halogen Bonding With Atomic Precision in a Covalent Organic Cage
- Quantum-Computing Self-Consistent Kohn-Sham DFT: Plane-Wave-Orthonormalized Orbitals with a Dual-Basis Quantum Eigensolver
- On mechanistically accessible copolymer sequences
- Accelerating Quantum Simulations of Materials Through Parameter and Ansatz Transfer Strategies
- 5W class long-wave-infrared quantum cascade laser fiber-beam-combining source
- Site-Selective Yttrium Substitution in Ti3AlC2 Enables Interlayer Engineering and Li Transport in Ti3C2Tx cathodes for High-Power Energy Storage
- The Same and Not the Same: A Machine-Checked Genealogy of Photochemical Theory
- An Exact Formulation of Phase-Space Electronic Structure Theory in One Dimension by Exploiting the Zero Curvature Condition
- Canonical-Ensemble Response from Spin-Adapted Time-Dependent Density Functional Theory
- A draft atlas of the human plasma proteome at isoform resolution
- Reinforcement learning amortizes transition-state physics into one-step flow models
- Bridging Molecular Scales with Implicit Score Matching for Bottom-Up Coarse Graining
- Heteroatom Position Controls Ultrafast Photodynamics of Oxazole and Isoxazole
- Selective Biexciton Generation Under Energy-Time Entangled Quantum Light in Quantum Dots
- Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
- HOMO-LUMO Intervals from Modern Density Functionals as Fundamental Gap Estimators
- Scaling Density Functional Theory with Gaussian Splatting
- Ferroelectric Switching in ZnO/Zn1-xMgxO Heterostructures: Atomistic Insights into Interfacial Coupling and Layer Architecture
- Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory
- Multivariate conformal uncertainty propagation in multitask atomistic simulation: Successes and pitfalls
- Multiphysics Simulation Framework for Continuous Ion Transport and Energetics in Atmospheric Pressure Interfaces
- A General Non-Markovian Electronic Friction and Langevin Dynamics Framework for Nonequilibrium Systems
- Large-deviations theory for growing chemical reaction networks
- Active-Space Quantum Simulation of N2 Hydrogenation at a Ru Single-Atom Site on Ru(0001)
- Observing Phase Space Evolution During Unimolecular Decay