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Every paper Pith has read. Search by title, abstract, or pith.
964 papers in physics.chem-ph · page 7
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Bulk fluctuations fix the Tolman length at liquid-vapor coexistence
Fluctuation-Dissipation Framework for Size-Dependent Surface Tension
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Helium bubble tension quantified in liquid lead-lithium
Helium Bubbles in Liquid Lead Lithium Solutions: Pressure Inhomogeneities at Interfaces and Non Ideal Mixture Effects
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Methane ground-state energies measured to kHz precision up to J=12
Rotational energy levels in the ground vibrational state of methane with kHz-level accuracy from comb-referenced double-resonance and Lamb-dip spectroscopies
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PACSim enables MD simulations of polymer-attenuated colloidal assembly
PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly
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PACSim simulates PACS colloidal crystal assembly on OpenMM
PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly
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Hessian matching outperforms force matching on eight proteins
Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
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Closed-form matrix elements derived for periodic ECG basis
Explicitly Correlated Gaussian Basis Approach to Periodic Systems
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Activity speeds colloidal transport at fixed microphase order
Activity enhances transport while competing interactions preserve structure in colloidal microphase formers
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Singularity subtraction cuts MP2 finite-size errors
Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
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1923 Newtonian estimate gave 49 hours to the Moon
On the Anticipation of Lunar Travel in the Early 20th Century: A Pedagogical Exercise
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Analytical model gives effusive source intensity for any molecular flow
Analytical emission model for the design of primary effusive sources
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BN doping makes naphthalene Dewar isomerization asymmetric
Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
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Global fit improves OH+ spectroscopic constants
Hyperfine-Resolved Rovibrational and Rotational Spectroscopy of OH$^+$ ($X ^3\Sigma^-$)
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Water vapor nucleates into droplets at saturation ratio near 5
Tracking water vapor homogeneous nucleation and droplet growth with spectroscopy and holography in a free expansion cloud chamber
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Collinear phase-cycling isolates background-free two-quantum spectra
Background-free measurement of exciton-exciton annihilation by two-quantum fluorescence-detected pump-probe spectroscopy
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Ammonia traps protons in clusters within PEM fuel cell ionomers
Poisoning mechanism of ammonia on proton transport and ionomer structure in cathode catalyst layer of PEM fuel cells
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Rod imperfections degrade digital quadrupole resolution
Geometrical Imperfections in a Digital Quadrupole Mass Filter: A Comprehensive Simulation Study in the First Stability Zone
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Hydrogel permeability collapses to master curve with PEGDA surface
Nanostructure of PEGDA-PEG hydrogel membranes and how it controls their permeability
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Binding descriptor tracks heavy-metal trapping in cement nanopores
Gel-Chemistry-Dependent Heavy-Metal Ion Transport and Immobilization in Cementitious Nanopores: A Molecular Dynamics Study
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Relativistic multireference theory gets spin-orbit splittings under 7% error
One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory
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Perturbative CCSD makes AFQMC size-extensive without infrared divergence
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
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Low-rank 2RDM compression yields 99% size reduction for octane
Low-rank compression of two-electron reduced density matrices
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Low-rank factors turn 2RDM storage quadratic
Low-rank compression of two-electron reduced density matrices
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Zigzag edges define four classes of graphitic quadrupole insulators
Bound States in Second-order Topological Graphitic Structures
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Ozone double ionization yields excited oxygen ions
Single-Photon Double Ionization of Ozone
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Dyad shows first null point with selective charge filtering
State Localization and Selective Charge Filtering Near a Null Point
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QT-Net infers atomic properties to improve molecular predictions
QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space
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NMR contrastive learning restores molecule chemical resolution
Physical probes expose and alleviate chemical-environment collapse in molecular representations
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Block-structured matmul speeds DFT integrals up to 10x on GPUs
Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
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Block-structured matrix multiplication speeds quantum chemistry by 10x
Accelerating Locality-Driven Integration in Quantum Chemistry with Block-Structured Matrix Multiplication
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Ranking model halves determinants needed for chemical accuracy
Learning to Rank for Selected Configuration Interaction
4 Piths -
Constrained neural models clone density functionals self-consistently
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
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Graph orchestration cuts GPU memory use for recursive integrals
FusionRCG: Orchestrating Recursive Computation Graphs across GPU Memory Hierarchies
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Graph reordering cuts memory pressure in GPU integral evaluation
FusionRCG: Orchestrating Recursive Computation Graphs across GPU Memory Hierarchies
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Water triples lifetime of thymine's lowest electron resonance
Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances
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Hydration triples lifetime of thymine's lowest resonance
Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances
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Neural network overfits LDA to hit 1 kcal/mol accuracy for water
Overfitting by design: neural network density functionals for water
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Analytical Gaussian formula corrects NSI overestimates in RaO and LrF
Analytical Representation for the Electronic Contribution of the Nuclear Schiff Interaction Hamiltonian
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Magnetization and chirality leave excited-state lifetimes unchanged
Chiral Porphyrin Monolayers on Ferromagnetic Thin Films: Ultrafast Spectroscopy of Hybrid Interfaces
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Cavity splits molecular fluorescence into polariton peaks
Collective resonance light scattering from thermally relaxing systems in cavities
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Polarizable QM/MM reaches QM accuracy in periodic systems
Polarizable Embedding QM/MM for Periodic Systems
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Physics optimization lets GNN MD start from single structures
Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators
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Fine-tuned model screens alloys at 0.15 eV error
Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis
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Non-autoregressive model learns dynamics only during training for 200x faster ionic speed
Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor
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Lattice stability outweighs stoichiometry for Fe catalyst band gaps
Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic Systems
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MLIP representation alignment improves crystal generator stability
CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models
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Detection method defines measured dephasing in 2D spectra
Detection Defines Dephasing in Two-Dimensional Electronic Spectroscopy of Materials: Coherent Field Emission versus Incoherent Population Observables
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Adiabatic TDDFT post-pulse dipole growth is a numerical artifact
Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?
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One-body correction boosts quantum chemistry accuracy at fixed cost
Quantum resource reduction for quantum-centric supercomputing via correlated mean-field downfolding framework
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Stochastic trick cuts correlation energy scaling to O(N^4.46)
Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion