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Every paper Pith has read. Search by title, abstract, or pith.
956 papers in physics.chem-ph · page 4
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Flux matching extracts pathways and coordinates from reactive data
Reactive Flux Matching: Mechanism Discovery and Adaptive Sampling of Rare Events
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Hybrid quantum method hits 1 kcal/mol accuracy for nanotube reaction
Quantum computing for accurate large-scale electronic-structure calculations: DFT-embedded, post-processed quantum-selected configuration interaction
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Product-connectivity Gourava index edges out in benzenoid energy prediction
A Comparative Study of Exponential Sum-Connectivity and Product-Connectivity Gourava Indices for Benzenoid Hydrocarbons
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2D water-alcohol mixtures stay fully mixed at every concentration
Aqueous-alcohol mixtures in dimension two: miscibility and micro-segregation
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Three algorithms recover interaction potentials from XL-MS data in three-phase mixtures
Methods for Inferring Interaction Potentials from Cross-Linking Mass Spectrometry Data
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Low-energy subspaces turn excited-state search into ground-state problems
Variational low-energy subspaces for chemically accurate excited states
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Distilling universal MLIP priors cuts CCSD(T) data needs 60% for cm-1 accuracy
Non-covalent Interactions at cm$^{-1}$ Accuracy: Data Efficient Physics-Informed Distillation for Machine Learning Interatomic Potentials
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Digital twin matches experiment on seven catalyst benchmarks
Autonomous heterogeneous catalyst discovery with a self-evolving multi-agent digital twin
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Hamiltonian transform halves fermionic ADAPT-VQE selection cost
Resource-efficient energy-based operator selection in fermionic ADAPT-VQE via exact Hamiltonian transformation
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Hard-core proton simulations locate metallic-to-molecular hydrogen shift on cooling
Electron-Ion Path Integral Monte Carlo with Hard Core
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Solubility models lag experimental noise by factor of five
SC3: The Multi-Solvent Solubility Challenge and Benchmark
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Physics guidance steers diffusion model to mutant protein structures
DeltaDiff: Training-Free, Physics-Guided Machine Learning for Predicting Mutant Protein Structures
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Periodic driving creates new electron-nuclear pathways
Floquet Nonadiabatic Dynamics for Light-Matter Interactions: Recent Advances and Emerging Opportunities
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Quaternion scheme cuts scaling for relativistic integral transforms
Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory
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ADC reformulation guarantees positive semi-definiteness in G3W2
An Algebraic-Diagrammatic Construction for Vertex Corrections to the $GW$ Self-Energy
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Magnetic fields convert para-water ice to over 90% ortho
Spin dynamics and ortho-para conversion in H$_{2}$O at the gas-ice phase transition in external magnetic fields
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Primary nanomotors signal secondary swarm via H2O2 gradient
Controlled Chemical Signaling between Enzymatic Nanomotors
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Vibronic modes join electronic effects to set CT rates
Quantifying Electronic and Vibronic Contributions to Charge Transfer at the Nanoscale
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Augmented Hessian cuts open-shell DFT iterations
Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
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Helium nanodroplets stabilize intact water cluster ions after ionization
Valence Ionization Of Water Clusters Formed Inside Helium Nanodroplets
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Flow matching model predicts crystals 15-30x faster
Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
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Bacterial electron conduits show spin selectivity
Spin-Dependent Electron Transport through Bacterial Cell Surface Multiheme Electron Conduits
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Graph decomposition scales QMD to tens of thousands of atoms
SEDACS: A Scalable Framework for Complex Chemistry Simulations
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Vibrations periodically zero energy gap to drive Cr(III) spin conversion
Vibrations Drive Ultrafast Intersystem Crossing of a Photoexcited Cr(III) Complex
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Spin constraint in BS-DFT yields lower
Controlling $\langle \hat{S}^2 \rangle$ in Broken-symmetry Density Functional Theory Calculations via Constrained Optimization
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Monte Carlo sums positron ladders with 100-1000 times less memory
Diagrammatic Monte Carlo for positron-molecule many-body theory
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Reorganized Hartree-Fock allows orbital locality without slowing SCF
Approximating Hartree-Fock theory via an efficiently local reformulation
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Speculative sampling speeds molecular dynamics 3-9x
Speculative Sampling For Faster Molecular Dynamics
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DPA4 model beats 30M-param baseline with 2.76M params and 43x less compute
DPA4: Pushing the Accuracy-Cost Frontier of Interatomic Potentials with EMFA SO(2) Convolution
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CT mixing broadens dimer spectra mainly by splitting components
Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
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Adaptive algorithm cuts quantum chemistry data costs up to 30x
Improvise, Adapt, Overcome: An On-The-Fly Multifidelity Algorithm for Efficient Machine Learning
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Left circular light suppresses enzyme activity by factor of three
Control of protein activity by photoinduced spin polarized charge reorganization
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Chiral molecules show different spin efficiencies by handedness
Dynamic Breaking of Mirror Symmetry in Spin-Dependent Electron Transport through Chiral Media Causes Enantiomeric Excesses
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Chiral anode coating suppresses peroxide in water splitting
Control of Electrons Spin Eliminates Hydrogen Peroxide Formation During Water Splitting
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Fixed Gaussian count still yields converging energies in free complement method
Variational free complement method with Gaussian-expanded complement functions: convergence with fixed Gaussian expansion length
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Manifold diffusion generates accurate TMC structures in few steps
Manifold Diffusion for Structure Generation of Transition Metal Complexes
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Cobalt catalysis yields 60-nm fluorographdiyne nanosheets
Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerization
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Unequal damping breaks Gibbs stats for coupled oscillators
Bath-induced deviations from Gibbs statistics for strongly interacting oscillators
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Perfect-pairing limit simplifies Richardson-Gaudin states
Richardson-Gaudin states of non-zero seniority III: The Perfect-Pairing limit
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scGW with X2C matches experiment on uranium diatomic ionization energies
All-Electron Relativistic Fully Self-Consistent $GW$ Study of Heteronuclear Actinide-Containing Diatomics
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Hydrogen rarely worsens damage from dents and gouges in pipelines
Can dents and gouges compromise the structural integrity of hydrogen transport pipelines?
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Exact solution gives force-extension curves for cooperative polymer transitions
Cooperative Conformational Transitions in Macromolecules under Mechanical Stretching. An Exactly Solved Model for Single Molecule Experiments
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Simulations link Pd supercooling limit to homogeneous nucleation
Crystallisation kinetics of supercooled liquid palladium
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SU(2) rotations map collinear functionals exactly onto noncollinear DFT
Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations
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Cavity boosts reactivity change at low molecular density and temperature
Thermal chemical reactivity in Frenkel exciton-polariton cavities
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QMC pre-selection builds shallower noise-resilient circuits for molecules
Shallow Electronic State Preparation for Quantum Chemistry with Quantum Monte Carlo Pre-Selection
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Neural transports estimate free energy on discrete spaces
Free energy Estimation on Any State Space
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LLM agents move MLIP baselines to accepted models
MLIPilot: LLM-Driven Auto-Research for Machine-Learned Interatomic Potentials
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One resonance carries quantum roaming signature in molecular model
A Phase Space Signature of Quantum Roaming in Chesnavich's Model
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Activity cliffs depend on molecular representation geometry
The Geometry of Activity Cliffs: Representation Dependence and Multi-Scale Characterization of Activity Landscapes