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Every paper Pith has read. Search by title, abstract, or pith.
948 papers in physics.chem-ph · page 2
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Quantum kernel flips two false negatives in 54-molecule QSAR set
QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand Classification
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Two-stage radical process forms curved hard carbon from PVDC
Atomistic Mechanisms of Hard Carbon Formation from Polyvinylidene Chloride
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Magnetic fields make delayed fluorescence trajectories cross
Generalized Mpemba effect in diffusion-controlled spin-dependent delayed fluorescence
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ByteCRN accelerates chemical reaction network exploration 10-100 fold
A Unified Generative Framework for Scalable Chemical Reaction Network Exploration
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Few Gaussian wavepackets match grid accuracy in quantum dynamics
Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
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PSS outperforms MUA at anti-fouling polystyrene nanoparticles on nanotweezers
Experimental Investigation of Surface Passivation Chemistries for Optical Nanotweezers
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Defect-free a-Si model matches experimental bandgap
A Defect-Free Model of Amorphous Silicon with Pristine Electronic Structure
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Entropy ridge tracks spin-boson phases only at small s
Entanglement structure of the dynamical phases in the sub-Ohmic spin-boson model
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LAPW reaches Hartree-Fock limit to few μHa for solids
Hartree-Fock Limit for Energies in Solids
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Neural nets match Mg ion water exchange rates within factor of 10
Can DFT-trained neural network potentials reproduce structure, solvation, and water-exchange properties in aqueous magnesium solutions?
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Tube shear bound caps polymer nonlinear index at 3
Constraint-Limited Tube Orientation of Entangled Polymers in Oscillatory Shear Deformation
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UltraNMR transfers from simulated to real NMR for molecular analysis
A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysis
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Dissipation defines slip velocity without arbitrary boundary choices
Extraction of slip velocity in NEMD Couette flow systems using frictional dissipation
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AI feedback loops turn polymer research autonomous
Empowering Polymeric Materials Discovery by Artificial Intelligence
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State-dependent polaron yields accurate ground states at all couplings
Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon Systems
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Spectrum-preserving flows derive Lax quantum dynamics
Quantum Dynamics from Lax Pair Theory: A Reconstruction from Spectrum Preservation
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Multi-equalization equalizes hardness and Fukui indices together
Multi-Equalization in Conceptual Density Functional Theory: Beyond Electronegativity Equalization
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Moreau-Yosida method inverts periodic Kohn-Sham potentials
Moreau-Yosida-based Kohn-Sham Inversion for Periodic Systems
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CAS states prepared with O(d³) gates via MPS in QPT basis
Efficient classical representation and quantum state preparation of complete active space wavefunctions
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Sequential REST builds polymers monomer by monomer
Sequential replica exchange with solute tempering for atomistic modeling of supramolecular polymer structures
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Gas fluctuations induce matching surface fluctuations over micrometers
Giant Nonequilibrium Fluctuations at a Reactive Surface
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LLM invents approximations that accelerate CCSD calculations
LLM-Guided Test-Time Discovery of Quantum-Chemical Approximation Algorithms
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H-bond lifetime controls Debye process in alcohol chains
Dynamics of monohydroxy alcohols with chain-like structures: Hydrogen bonding lifetime, chain swapping, and Debye process
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Gaussian mixture model extrapolates 2DES spectra to new times
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
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Jeffreys measure normalizes Bayesian ensemble posteriors
Bayesian Sampling of Structural Ensembles: The Role of Ensemble-Counting Measures
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Model merges mass-action and electrostatics for consistent membranes
Thermodynamically consistent modeling of ion exchange membranes in multi-ionic environments
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Central hydrogen 1s electron creates ferromagnetism in BN cage
Hydrogen s-electrons as the origin of crystal magnetism beyond spin-orbit coupling
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S1 excitation shifts N core energy and heightens vibration sensitivity
Photoinduced enhancement of chemical shift sensitivity to local vibrations
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Constrained optimizer recovers lower-energy orbitals missed by CASSCF
Constrained Optimization Algorithms for Orbital Optimization in Quantum Chemistry
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Ellipsoid shape and inertia alter Brownian gyration
Brownian gyration of an inertial ellipsoid
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Pretrained autoregressive model generates catalysts matching target binding energies
Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining
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Grokking is noise-driven escape from L2 metastable traps
Noise-Driven Escape from Metastable Phases explains Grokking in Deep Neural Networks
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Lattice match yields single-crystal deuterium layers
Lattice Matching Dictates the Growth Mode and Quality of Deuterium Crystallization in Confined Spherical Shells
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SelfTICA extracts slow modes from time-lagged pairs for molecular sampling
Contrastive learning of dynamical representations for enhanced molecular sampling
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VQE bootstrap embedding matches FCI accuracy on H4 and F2
Variational Quantum Eigensolver-Based Quantum Bootstrap Embedding for Molecules
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Finite-time scheme steers quantum systems to specified steady orbits
Quantum optimal control of steady orbits
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Multi-level ontology architecture reuses materials data across domains
A Multi-Level Architecture for Reusable Materials Ontologies -- The OntoCrafter Ceramics Ontology (OCO) as Reference Implementation
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Chiral layers boost plasmonic oxygen evolution by 130 percent
Spin-Polarized Oxygen Evolution in Chiral-Molecule-Modified Plasmonic Photoanodes
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State-specific orbital optimization balances excited-state DFT
Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives
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Exploratory Digital Alchemy finds colloidal crystals without a pre-specified target
Exploratory digital alchemy for colloidal crystal discovery
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Surface kill-replicate rules split populations into three long-time fates
Population dynamics of surface-mediated autocatalytic processes
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Identity quantifies coherence effect on energy transfer rates
Characterizing the functional role of quantum coherence in energy transfer
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Bravyi-Kitaev mapping traps optimization under asymmetry
Representation-Induced Symmetry Trapping in Adaptive Variational Quantum Simulations of Multi-Reference Topologies
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Orbital-optimized DFT reproduces absorption spectra from multireference methods
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
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ML classifies metal surface handedness from Fermi maps at 99% accuracy
Decoding Crystallographic Surface Chirality with Machine Learning: From Atomic Geometry to Fermi Surface Projections
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Bacterial nickel nanoribbons delocalize charge for high conductivity
Model structures and electron transfer properties of conductive nickel-organic nanoribbons in cable bacteria
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In-phase oscillations reduce CCL impedance in PEM fuel cells
The effect of in-phase current and temperature oscillations on the impedance of the cathode catalyst layer in a PEM fuel cell
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CCSD converges solid cohesive energies to 0.1 eV at 216 k-points
Reaching the thermodynamic limit of periodic CCSD cohesive energies and band gaps with denser Brillouin zone sampling
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Hybrid cycle fixes molecular reference bias in Monte Carlo adsorption
Molecular reference corrections for quantum Monte Carlo adsorption energies
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Kinks scatter phonons to make polymer conductivity fall with length
How alignment controls heat transport in polymer chains with kinks?