Physical chemistry
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- Quantitative Benchmarking of Spectroscopic Homogeneous and Inhomogeneous Linewidth Separation
- Towards parahydrogen-induced polarization of acetoacetate
- The Problem of NMR Data Analysis in Synthetic Chemistry: Why Is It Important to Understand Spectra?
- Case Studies of Homemorphic Isomerization: Interconversion of In/Out Isomers of Bicyclo[6.5.1]tetradecane and Related Bicyclic Hydrocarbons
- Mechanism-grounded fragmentation trees enable explicit chemical reasoning for electron ionization mass spectrum prediction
- Practical In Situ Generation of Phosphorus Pentafluoride as a Metal-Free Potent Lewis Acid
- Continuous-wave laser ablation enables high-resolution ambient mass spectrometry imaging
- Photoactivated cross-linking mass spectrometry for probing multidomain protein dynamics in inducible nitric oxide synthase
- Exciton Energy Transfer in Conjugated Polymers via a Three-Level Donor-Acceptor Model
- Coupled Cluster Amplitude Extrapolation in Geometry Optimization
- Angular Momentum Fluctuations Induced by Phonon-Rotation Coupling Govern Nuclear Spin Relaxation in a Molecular Rotator Phase
- Reduced scaling implementation of the coupled cluster-based static embedding method, MPCC with density fitting
- Neural Petri flows for chemical reactions
- Information-Dense Synthesis for Molecular Discovery
- Learning consistent molecular mechanics force fields from first principles
- Layered spin-crossover metal-organic frameworks for light-induced control of two-dimensional quantum materials
- Demonstration of Parallel Multi-QPU Execution for Fragment-Based Quantum Chemistry Using On-Premises Hardware
- Accurate Molecular Property Regression Using Simple Fusion of Complementary Classical and Graph Predictors
- From ⟨ n ⟩ to n: Separating multi-particle dynamics by intensity cycling
- Improved quantum sampling methods for molecular simulations
- Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
- Informatics Methods to Enhance Bacterial Peptide Detection
- Characterization and mitigation of digitization-induced nonlinearity in coherent differential absorption lidar
- A water-soluble pyrazinium-based chemosensor for TNP detection: applications in MCF-7 cancer cell imaging and fingerprint visualization.
- Solvent and field effects on photoinduced ring opening: dynamics of furan as a case study