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Every paper Pith has read. Search by title, abstract, or pith.
974 papers in physics.chem-ph · page 10
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Action detection reveals energy transfer in photosynthetic protein
Prominent Signatures of Energy Transfer in Action-Detected Spectra of a Cyanobacterial Photosynthetic Protein
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Tensor networks reach continuous space via discretization
Statistical mechanics in continuous space with tensor network methods
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Kinked polymers conduct heat superdiffusively with κ ~ L^{1/3}
Thermal conductivity of aligned polymers with kinks
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Individual nonlinearities appear in linear spectra of emitter arrays
Hidden optical nonlinearities in linear spectra of quantum emitter arrays
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Entropy traps large spheres at icosahedral vertices
Entropic Trapping of Hard Spheres in Spherical Confinement
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Vertex corrections fix GW self-energies for 13C and 19F nuclear densities
$^{13}$C and $^{19}$F Nucleus-Electron Correlation and Self-Energies
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Boron doping lifts Na-ion cathode capacity to 163 mAh/g
Improved Electrochemical Performance and Diffusion kinetics by Boron-doping in Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ Layered Cathodes for Sodium-Ion Batteries
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Green light boosts PARP1 inhibition 15-fold in screened molecule
Computational Design and Experimental Validation of Photoactive PARP1 Inhibitors
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Calibrated ML potentials match experiments on liquid densities
Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experiments
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Density-first model yields MD trajectories with IR spectra
Enhancing molecular dynamics with equivariant machine-learned densities
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Model maps vibrational spectra to specific 3D molecular shapes
Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectra
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Symbolic committor shows S-shaped path in retinal isomerization
A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal Isomerization
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Continuous Hamiltonian path stabilizes beta decay electronic overlaps
Electronic Final States in Nuclear $\beta$ Decay: A Sudden-Approximation Framework
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Polar cone solves 2-RDM representability without particle conservation
Representability for Quantum Theory beyond Particle-Number Conservation
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Vibrational coherence transfers from B to A state in iodine
Broadband impulsive stimulated Raman spectroscopy reveals electronic state-specific vibronic coupling and vibrational coherence transfer through nonadiabatic electronic coupling
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Binding structure factor selects twist angle for accurate bilayers
A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
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Phonons scramble phases and suppress high harmonics in graphene
Role of ultrafast electron-optical-phonon interactions in high harmonic generation from graphene
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High flow speeds boost late-stage drug release from porous implants
Effects of Porous Media Properties and Flow Environment on Drug Release from Porous Implants
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Site-specific dephasing raises quantum transport efficiency
Design Principles for Enhanced Quantum Transport with Site-Dependent Noise
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Chiral cations induce magnetic chirality in symmetric layers
Chirality Transfer to the Magnetic Sublattice in the Hybrid Perovskite (R)-/(S)-3-Fluoropyrrolidinium Copper(II) Chloride
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2D alcohol mixtures mix ideally without 3D-style separation
Charge order, domain order, ideal mixing and absence of demixing in 2D binary mixtures of alcohols
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Hahn-Banach theorem derives entropy and temperature from second law
How the Hahn-Banach Theorem Sheds Bright Light on Fundamental Questions in Classical Thermodynamics
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Hahn-Banach derives entropy and temperature from Second Law without equilibrium
How the Hahn-Banach Theorem Sheds Bright Light on Fundamental Questions in Classical Thermodynamics
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Sulfur polymerization merges with melting at critical pressure
Pressure-Temperature Phase Diagram and $\lambda$-Transition in Liquid Sulfur
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Hydrogen bonding and dispersion select pollutants in eutectic solvents
Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents
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Neural field cuts DFT iterations by up to 40% on large molecules
DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
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Neural field replaces O(N^4) integrals with O(N) numerics in DFT
DeepHartree: A Poisson-Coupled Neural Field for Scalable Density Functional Theory
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Vibrations deepen moiré wells to stabilize Wigner crystals in WS2
Dynamic Moir\'e Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides
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Rod tilts cut QMF resolution at fixed transmission
Performance of Quadrupole Mass Filter with Tapered and Flared Geometry
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Dynamically corrected BSE@scGW matches benchmark excitations
Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent $GW$ Reference on the Matsubara Frequency Axis
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Quantum Brownian lineshapes obey generalized Einstein relation
Optical Lineshape Models and the Generalized Einstein Relation between Absorption and Stimulated Emission
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TiO2 plate disinfects well water in 10 minutes under sun
Solar photocatalytic disinfection of well water using immobilized TiO$_2$: A comparative field study with SODIS in Antananarivo
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Gold plasmons couple to J-aggregates with 30 meV splitting
Plasmon-Exciton Coupling and Dephasing in Hybrid Au Nanostructure/J-Aggregate Systems
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TES hits 4 eV resolution for hard X-rays at SPring-8
Broad-band High-Energy Resolution Hard X-ray Spectroscopy using Transition Edge Sensors at SPring-8
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Water films under Nafion on platinum stay stable below 1.3 nm
Molecular dynamics simulations of Nafion thin films at a platinum catalyst surface: Correlating structure with charging behaviour
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Surface interactions set universal rules for population boom or bust
Birth, Death, and Replication at Surfaces: Universal Laws of Autocatalytic Dynamics
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New method fixes rotational motion analysis in supercooled liquids
How to quantify long-time rotational motion in molecular systems
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QCOF model outperforms generals for defective COF simulations
Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic Frameworks
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Extended theory matches Pr3+ absorption data in YAG better
Revisiting the luminescence properties of Pr3+: YAG within the framework of an extended approach of Judd-Ofelt theory
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Semiclassical model resolves polariton bleach in 2D spectra
Multidimensional semiclassical single- and double-quantum spectroscopy of anharmonic molecular polaritons
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ML accelerates point defect simulations to quantum accuracy at low cost
Accelerating point defect simulations using data-driven and machine learning approaches
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The paper proposes a diagnostic framework that combines electronic structure calculations
Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical Environments
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Researchers used high-precision quantum Monte Carlo simulations to show that coupling…
Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
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One golden-ratio curve organizes four periodic-table trends at once
A Noble-Gas-Centered Coordinate for Within-Period Atomic Property Trends
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Near-field effects boost excitonic coupling in protein dimers by factor of 5.6
Non-Equilibrium Dynamics of the Time-Dependent Excitonic Coupling in Fluorescent Protein Dimers
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Exact factorization tests nonadiabatic methods on polaritons
Different perspectives on the exact factorization for photon-electron-nuclear systems
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Convex DFT restores conical intersection topology
Restoring the Conical Intersection Topology using Convex Density Functional Theory
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Surrogate functionals skip orthonormalization in ML-OF-DFT
Surrogate Functionals for Machine-Learned Orbital-Free Density Functional Theory
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This paper uses an AI agent and first-principles calculations to study how volatile…
How is a gas sensor poisoned by volatile methylsiloxanes?
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Analytic expression derived for peaks with multiple retention mechanisms
Chromatographic Peak Shape from a Stochastic-Diffusive Model with Multiple Retention Mechanisms: Analytic Time-Domain Expression and Derivatives