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Every paper Pith has read. Search by title, abstract, or pith.
950 papers in physics.chem-ph · page 1
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Optimal transport fits exact master equations to discrete data
Optimal parameterization of nonequilibrium generalized master equations from discrete-time experimental data
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Filtering polynomials stabilize quantum power iteration for excited states
Efficient targeting of arbitrary excited states with quantum inverse power iteration through filtering polynomials
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qEOM restores H2O excited-state ladder to sub-milli-Hartree accuracy
A Reproducible Pipeline for Symmetry-Respecting Excited States on Near-Term Quantum Computers: The H2O/STO-3G Case
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FMO-xTB runs 23,000-atom quantum calculations in minutes
FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulations
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Strong pumping freezes upper polariton transport
Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale Simulations
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Laser pulses give chiral enantiomers opposite out-of-plane tilts
Direct imaging of enantiomer-specific orientation dynamics in unidirectionally rotating chiral molecules
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Metamaterial merges SEIRA and SERS for reusable electrochemical sensing
Accessing both electrochemical SEIRA and SERS with ultrasensitive metamaterials for enhanced molecular identification
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Virus shell confinement speeds light-driven electron transfer
Modular molecular toolkit for photochemical energy conversion in a self-assembling nanocontainer
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Perturbative corrections improve SCI accuracy for static polarizabilities
Perturbatively Corrected Linear Response Selected Configuration Interaction
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Fixed Givens-exchange circuit hits chemical accuracy on LiH and H2O
A Givens-exchange ansatz for molecular variational eigensolvers
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Givens-exchange circuit reaches chemical accuracy on LiH and H2O
A Givens-exchange ansatz for molecular variational eigensolvers
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Transformer NQS cuts determinants needed for chemical accuracy
An Iterative Dual-Channel Neural Quantum State Algorithm for Selected Configuration Interaction
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Monotonic Bayesian learner maps saturation curves in seven measurements
Shape-Constrained Bayesian Active Learning of Self-Limiting Saturation Curves
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Vacuum moisture swing hits 0.5 kg CO2 per kg sorbent daily at 2.5 MJ/kg
Vacuum Moisture Swing Direct Air Capture: A Low-Thermal, Water-Managed Pathway for Scalable CO2 Removal
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SPA states match Hartree-Fock accuracy at constant circuit depth
Consistent Initial States with Constant Circuit Depth for Quantum Computational Chemistry
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Algorithm tracks matching-matrix eigenvalue to find bound states
Converging on bound states in coupled-channel calculations
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Lattice polarization expands excitonic states after photoexcitation
Quantum Back-Action Expands the Excitonic Hilbert Space in a Soft Polar Semiconductor
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Chemical caveats share one cause: descriptions too coarse for the questions asked
Category Theoretic Framework for Chemistry I: a Tower of Chemistry
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Diradical states computed accurately at low cost
Developing fast, accurate and spin pure calculations of organic diradical electronic structure
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Microalgae multiply CO2 photocatalysis yields by 10x for CO and 4x for CH4
Sustainable photocatalytic CO2 conversion using microalgae as a carbon-negative scavenger
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Radial mappings speed up chemical potential calculations 10x
Accelerating Chemical Potential Calculations with Minimal Normalizing Flows
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Cavity design enhances thermal dissociation rates of molecules
Polyatomic Thermal Radiative Dissociation in Microcavities
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Quantum effects recover near-UV absorption in hydrogen-bonded crystals
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
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Finite lattice sum splits Coulomb series into three exact terms
The Finite Coulomb Lattice Sum: A Resolution of Conditional Convergence through Exact Shape and Size
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One MLP handles solvation free energies in 66 organic solvents
ConSolv: Solvent-Conditional Machine Learning Implicit Solvent Potential
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Cavity modifies molecular polarizabilities at select frequencies
Dynamic Response Functions for Cavity Quantum Electrodynamics Hartree-Fock Theory
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Neural classifier cuts CI memory and iteration cost by 5x
Enhancing quantum-classical configuration interaction methods using a neural-network classifier
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Curvature induces smectic-C order in locked rods on sphere
Curvature-induced smectic-C order of tangentially anchored hard spherocylinders on a sphere with a rigidly locked director field
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Causal directions link protein principal components
Investigating causality between principal components in protein dynamics
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Scale-splitting extracts dominant pathways and analytical formulas from reaction networks
Hierarchical models for large chemical reaction networks
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Ca2+ adsorption drives giant ionic current oscillations in pores
Giant and Continuous Ionic Current Oscillation Induced by Dynamic Surface Charge Regulation in Cylindrical Mesopores
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Ammonia neutralizes propylene oxide cations
Charge transfer from ammonia neutralizes propylene oxide cations: Implications for the astrochemistry of chiral molecules
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Cavity shifts molecular dissociation energies by few inverse centimeters
Non-adiabatic Effects Induced by Strong Light-Matter Coupling in Cavity QED
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Noisy single-molecule data underestimates entropy production
Thermodynamic inference from noisy single-molecule time series
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Chemical LMs track positions early then learn substructures
What Does a Chemical Language Model Know About Molecules?
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Free Na+ and Cl- ions peak at 6-10% NaCl in supercritical water
Dissociation of NaCl in supercritical aqueous fluids of moderate and high concentrations: A molecular dynamics study
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Eight-class alphabet turns cyclic peptide design into QUBO
Reduced-Alphabet QUBO/Ising Formulation for Constraint-Driven Cyclic Peptide Sequence Design
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Universal MLIPs generate configs for accurate models from 600 DFT points
Universal Interatomic Potentials as Configuration-Space Generators for One-Shot and Iterative Fine-Tuning of Ab Initio-Accurate Material-Specific Models
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CAM-B3LYP matches tuned hybrids for pentacene-C60 charge transfer
Local and Charge-Transfer Excitation of Pentacene-Buckminsterfullerene complexes
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Ten-million scale search finds 279 ammonia catalyst candidates
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration
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Noise spectroscopy maps molecular vibrations below thermal limits
High-Resolution Probing of Molecular Junctions: Vibrational Fingerprinting and Parameter Extraction via Current Noise Spectroscopy
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Phase-field model predicts MIC pitting rates under SRB and stress
A phase-field model for microbiologically influenced corrosion
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Effusivity contrast sets interfacial heat spreading rate
Effusivity-Controlled Interfacial Thermal Transport Revealed by Nanoscale Optical Thermometry
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Two-stage neural net outperforms tools on alloy precipitate measurement
Accurate identification and measurement of the precipitate area by two-stage deep neural networks in novel chromium-based alloys
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X-ray pulses prepare wave packets with shifting state dominance
Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processes
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Ambipolar diffusion produces slanted Nyquist lines in EDL capacitors
The impedance of a charged flat-plate electric double-layer capacitor
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Discontinuous Galerkin enables use of strictly localized orbitals
Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin method
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Pretrained ML potential matches WS2 plasma coverages without tuning
Fine-Tuning a Universal Machine-Learned Interatomic Potential for Oxygen Plasma Interactions with WS$_2$
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Graphene stacking raises confined water melting point by over 100 K
Controlling the phase behaviour of ultraconfined water via bilayer graphene stacking
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Feature transfer cuts molecular representation size by median 72%
Property-Specific Molecular Representations via Feature-Space Transfer Compression