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Every paper Pith has read. Search by title, abstract, or pith.
1020 papers in physics.chem-ph · page 20
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Antisymmetric TPFs require exponentially many terms with dimension
Lower Bound on the Representation Complexity of Antisymmetric Tensor Product Functions
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Chirality and dissipation both required for CISS effect
Chiral induced Spin Polarized Electron Current: Origin of the Chiral Induced Spin Selectivity Effect
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Generalized means create infinite thermodynamic speed limits
Infinite variety of thermodynamic speed limits with general activities
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Pyrrolic M-N-C catalysts reach higher ammonia rates from nitrate
The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate Reduction
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Neural net predicts water energies 5x more accurately than DeepMD
Linear-Scaling Potential-Free Data-Driven Molecular Dynamics for Arbitrary-Sized Water Clusters $(\text{H}_2\text{O})_n$
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Graph nets scale to accurate 186-dimensional molecular energy surfaces
A large language model-type architecture for high-dimensional molecular potential energy surfaces
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Ewald summation and PME enter atomistic ML via PyTorch and JAX
Fast and flexible long-range models for atomistic machine learning
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Quantum computer maps conical intersection in cytosine
Characterizing conical intersections of nucleobases on quantum computers
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Defects set water cavitation pressure near -30 MPa
Water cavitation results from the kinetic competition of bulk, surface and surface-defect nucleation events
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RL designs sequences to purify molecular ion states
Molecular Quantum Control Algorithm Design by Reinforcement Learning
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Weak asymmetry slows quantum activation despite shallower well
Asymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation
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DIM update moves argon Rydberg excitations to dimer cores
An Update to Isomers of Rydberg Excitations in Argon Clusters
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Fine-tuned LLMs generate drug molecules matching user specs
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
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Modified potential extends conductivity rise with frequency to dense electrolytes
Frequency-Dependent Conductivity of Concentrated Electrolytes: A Stochastic Density Functional Theory
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Interface transition shape changes solvation and binding energies
Some challenges of diffused interfaces in implicit-solvent models
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Neural network evolves quantum states for arbitrary times
Non-markovian neural quantum propagator and its application to the simulation of ultrafast nonlinear spectra
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Binless integration estimates densities from neighbor differences
Density Estimation via Binless Multidimensional Integration
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Quantum computers simulate zero-field NMR spectra
Prospects for NMR Spectral Prediction on Fault-Tolerant Quantum Computers
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Mol-genes let genetic algorithms optimize drug structures
Human-level molecular optimization driven by mol-gene evolution
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DFT correction predicts material band gaps within 0.22 eV
Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
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S* unnecessary for OCP photoconversion
Assessment of S* in the Orange Carotenoid Protein
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Attractions suppress nanocrystal self-diffusion in dense liquids
Origins of suppressed self-diffusion of nanoscale constituents of a complex liquid
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Farthest sampling boosts ML accuracy on small chemical datasets
Farthest Point Sampling in Property Designated Chemical Feature Space as a General Strategy for Enhancing the Machine Learning Model Performance for Small Scale Chemical Dataset
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Polaritons make superradiance exceed Dicke N scaling
Anomalous Giant Superradiance in Molecular Aggregates Coupled to Polaritons
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Bridge-site adsorption explains ORR activity of weak-binding M-N-C catalysts
Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?
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Positive voltages increase aggregation in salt-in-ionic-liquid double layers
Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid Electrolytes
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ML force field runs stable dynamics across many materials
A foundation model for atomistic materials chemistry
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Frequency match sets efficiency in chemical reservoir computing
Exploring Non-Steady-State Charge Transport Dynamics in Information Processing: Insights from Reservoir Computing
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Ratchet protocol separates particles by diffusion coefficient
Engineering Ratchet-Based Particle Separation via Shortcuts to Isothermality
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Squaring the Dirac operator makes relativistic atoms a convex problem
Four-component relativistic calculations in a multiwavelet basis with improved convergence
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Core triples sharpen transition moments in STEOM-CCSD
Transition moments for STEOM-CCSD with core triples
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LLM agent with tools runs real chemical syntheses
ChemCrow: Augmenting large-language models with chemistry tools
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LLM agent runs cross-coupling reactions in the lab with no human oversight
Emergent autonomous scientific research capabilities of large language models
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Open-shell MP2 and MP3 keep closed-shell accuracy after THC factorization
Open-shell Tensor Hypercontraction
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Smoothed path integrals match exact quantum dynamics at 200 modes
Comparison of Matsubara dynamics with exact quantum dynamics for an oscillator coupled to a dissipative bath
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Fractional core occupations cut energy shifts in nucleobase x-ray spectra
Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
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Extra Gaussian attraction between small colloids required to match correlations
Structural correlations in highly asymmetric binary charged colloidal mixtures
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Triples added only to core ionization step match full triples accuracy for K-edge energies
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
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Half-occupied core orbitals fix relaxation error in x-ray spectra at EOM-CCSD cost
Transition-Potential Coupled Cluster
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Surface sites enrich Fe at olivine interfaces
Surface sites drive Fe enrichment at reactive olivine interfaces
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Transport quenches at intermediate temperatures in bumpy potentials
Surmounting potential barriers: hydrodynamic memory hedges against thermal fluctuations in particle transport
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Keldysh contour extends coupled cluster to driven thermal systems
Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems
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Decoherence flips plasmonic molecular absorption from enhancement to suppression
Role of coherence in the plasmonic control of molecular absorption
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Nanoparticle plasmons require more electrons at higher doping densities
Quantum plasmons and intraband excitons in doped nanoparticles: Failure of the Tamm-Dancoff approximation and importance of electron-hole attraction
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Non-commutative operators boost heat current in spin-boson systems
Unusual Transport Properties with Non-Commutative System-Bath Coupling Operators
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Deflection sorts helium nanodroplets by size
Oriented polar molecules trapped in cold helium nanodroplets: Electrostatic deflection, size separation, and charge migration
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Ionization pressure rises from 28 GPa for Li to 10.8 TPa for Ne
Electronic Structure of First and Second Row Atoms under Harmonic Confinement
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Van der Waals forces drive thiophene-copper adsorption
Revealing the role of van der Waals interactions in thiophene adsorption on copper surfaces
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Gibbs energies for ices III V VI complete water phase diagram to 2300 MPa
Gibbs energy of ices III, V and VI: wholistic thermodynamics and elasticity of the water phase diagram to 2300 MPa
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Orbital angular momentum beam mixing yields dual foci for HHG
High harmonic generation spectroscopy via orbital angular momentum