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Every paper Pith has read. Search by title, abstract, or pith.
950 papers in physics.chem-ph · page 3
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Foundation model quality and hyperparameters matter more than fine-tuning method
Fine-tuning MLIP foundation models: strategies for accuracy and transferability
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Unified model decomposes PEC losses from I-V data
From Loss Diagnosis to Rational Design: A Unified Analytical Model for Photoelectrochemical Cells
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BCA models miss both yield and angle data on minerals
Limitations of Using BCA Codes for Modeling the Sputtering Behavior of Planetary Surfaces
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Embedding lets EOM-CCSD hit 0.27 eV error on ten solid band gaps
Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
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SAP features train ML to output converged Fock matrices
Transferable Machine Learning of Electronic Hamiltonians with Superposition-of-Atomic-Potentials Features
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Fick-Jacobs approach fails for diffusion-reaction in thin tubes
Coupling of diffusion and reaction in a thin cylindrical tube: Methodological drawbacks of the Fick--Jacobs approach
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Quantum machines sample extreme pKa molecules classical generators miss
Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework
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Atomic bases give wrong Rydberg dipole moments
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
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Frequency-domain MD selects vibrational bands during propagation
Symplectic and Thermodynamically Consistent Molecular Dynamics in the Frequency Domain
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Researchers varied polystyrene microsphere sizes to couple TDBC dye to whispering gallery…
Tailoring soft cavities for robust molecular strong coupling
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Tensor networks split entangled dynamics into independent tasks on separate quantum comput
Tensor-Network-Based Distributed Quantum Dynamics on Independent Quantum Computers
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Range-aware BO recovers more diverse designs in target windows
Range-Aware Bayesian Optimization for Discovering Diverse Designs within Target Property Windows
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Assembly theory sizes drug-like space at 10^117 molecules
Elucidating the Size of Chemical Space with Assembly Theory
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Exact decoders exist only when tasks stay constant on encoder fibers
Full-State and Reduced-Moment Encodings: A Representation-Level View of Equilibrium Quantum Many-Body Theory
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Optimizer finds aviation fuel blends with lower emissions
The Fuel Optimizer: A Data-Driven Numerical Framework for Formulation of Aviation Turbine Fuel
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Protocol splits CP2K errors into basis-set and pseudopotential parts
The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials
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Low-load CeO2MnOx on carbon reaches 90% H2O2 selectivity
Influence of CeO$_2$MnO$_x$ heterostructure on Hydrogen Peroxide Electrogeneration on Carbon-Based Catalysts
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3% magnetite blend doubles H2O2 yield in carbon electrodes
Fe3O4 Nano-octahedra/Vulcan XC72: Optimization and Combination with Solar-Based Electro-Fenton for Progestins Degradation
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HDO ice detected for first time in protoplanetary disk
First detection of HDO ice in a protoplanetary disk
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Few complex frequencies yield Bethe-Salpeter spectra in chosen windows
Efficient analytic continuation approach to Bethe-Salpeter excitation spectra in selected energy windows
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Classical trajectories reach exact quantum equilibrium
Equilibrating continuous-variable open quantum systems using stochastic classical trajectories in path-integral space
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LLM preference control lifts route-based molecule design to top scores
My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents
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MD simulations match Fe K-edge spectra of iron photosensitizer in solution and crystal
Finite-temperature Fe K-edge X-ray absorption simulations reveal local structural dynamics of an iron(II) photosensitizer in solution and the crystalline phase
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Natural LH2 rings minimize disorder with 9-fold symmetry
Minimization of disorder as a key design principle for natural sizes of light harvesting 2 complexes
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BDD anode degrades paracetamol completely in 15 minutes
Electron Paramagnetic Resonance Study of Radical Species on NaNbO3@CeO2-Modified Carbon Vulcan XC72 Gas Diffusion Electrode for Electrochemical Degradation of Paracetamol via Electro-Fenton
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RPA defined as Hessian closure unifies four theories
RPA as a Hessian Closure: Effective Functionals and Source-Variable Duality Across DFT, LR-TDDFT, 1RDMFT, and MBPT
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Parahydrogen cools 12-spin chain below thermal entropy
Parahydrogen Cooling of Nuclear Spin Chains at Hypogeomagnetic Fields
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Heavy dipolar molecules gain strong shielding at moderate fields
The Map of Parameter Space in Double Microwave Shielding
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Wavelength switches plasmonic CO2 reduction from CO to H2
Revealing Wavelength- and Size-Dependent CO2 Reduction Selectivity via Operando Scanning Photo-Electrochemical Microscopy
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Full quantum data lets LLMs hit 0.0014 eV molecular precision
Closing the Prior-Posterior Loop: Self-Reflective Molecular Design with Analysis-Driven LLM Iteration
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Triplet pairs keep singlet character in pentacene dimers
Persistent singlet electronic character in the multiexcitonic triplet-pair state of strongly coupled pentacene singlet fission dimers
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Helicity selects distinct responses in chiral plexcitons
Helicity-Resolved Spatiotemporal Mapping of Chiral Plexcitons in Helicoids
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450 MV/cm fields dissociate HCl but HF needs 700
Static Electric Fields as a Model for Hydrogen-Bond-Induced Dissociation of HF and HCl
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Stack-based depth-first method cuts DMC memory use
A Diffusion Monte Carlo algorithm employing depth first traversal and a stack instead of a swarm
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Quantum algorithm computes photodissociation cross sections on noisy hardware
Quantum Mechanical Studies of Photodissociation Dynamics on Quantum Computers
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Helium collisions favor specific rotational changes in ethanimine
Collisional energy transfer in ethanimine + He system
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Conformer ensembles cut solvation error 11-13 percent but add nothing else
When Three-Dimensional Conformer Ensembles Improve Molecular Property Prediction Beyond Two-Dimensional Fingerprints: A Systematic Study
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GNN trained on spin chains selects VQE operators
Graph Neural Networks for Fast Operator Selection in Adaptive VQE
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Covalent field unifies active sites and scaling laws
On the Covalent Fields of Molecule-Surface Interactions
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Dynamical BSE solved for solids with atom-centered orbital basis
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis Set
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Isocyanides form tetraaza radialenes and homochiral 2D crystals on gold
Steering Selective Formation and 2D Crystallization of [4]Radialenes on Au(111) via [1+1+1+1] Cycloaddition of Isocyanides and Enantioselective Molecular Recognition
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RL policy selects active spaces that transfer across molecules
RLEASE: Reinforcement Learning Efficient Active Space Engine
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Harmony search locates catalyst surface oxides matching experiments
Scalable Prediction of Complex Surface Reconstructions under Operating Conditions via Harmony-Search-Based Global Optimization
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Adiabatic correction removes cusp error from small basis sets
Correction of the basis set error due to the absence of the electron-electron cusp in the wave function by using an adiabatic correction
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cRPA downfolding yields static Hamiltonians for benzene correlations
Static Effective Hamiltonians for Molecular Systems through RPA-based downfolding
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Z-dependent Pauli term boosts SCFT accuracy for atoms to xenon
B-Spline for Self-Consistent Field Theory with a Z-Dependent Pauli Potential for Atomic Binding Energies
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Absorption-step interplay explains chirp dependence of ion-yield anisotropy
Elucidating the Control of Circular Dichroism in Ion Yield via Chirped Pulses with Purposeful Models
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Experiments match H2CO-He scattering calculations
Collisional excitation of H$_2$CO by He: Experimental validation of state-of-the-art scattering calculations
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Distilled compact ML potentials match large teachers on water and interfaces
Distilling first-principles accuracy into compact machine learning potentials for condensed-phase chemistry
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PSWF method cuts Fourier modes for long-range MLIPs with threefold speedup
Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentials