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Every paper Pith has read. Search by title, abstract, or pith.
1016 papers in physics.chem-ph · page 16
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k-CIAH speeds Pipek-Mezey Wannier localization 2-3x at O(N_k² n³) cost
Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian Method
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Bonding descriptors raise ML accuracy for materials properties
A critical assessment of bonding descriptors for predicting materials properties
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Nanoparticle corners slow hydrogen reactions on rhodium
Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
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Point-cloud transformer encodes geometry for DeepONet operators
ArGEnT: Arbitrary Geometry-encoded Transformer for Operator Learning
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CNEO-MP2 captures nuclear vibrations in one molecular calculation
Constrained nuclear-electronic orbital second-order Moller-Plesset perturbation theory
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Ring-CCD equals QED-RPA correlation energy with photons
Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
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XUV grating spectroscopy separates electron and hole decays
Background-free Tracking of Ultrafast Hole and Electron Dynamics with XUV Transient Grating Spectroscopy
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Electrostatics must overcome Pauli repulsion for vibrational redshifts
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules
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Machine learning yields accurate spectra from small training sets
Mimyria: Machine learned vibrational spectroscopy for aqueous systems made simple
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Reweighting recovers exact kinetics from asynchronous RETIS
Generalized Path Reweighting and History-Dependent Free Energies
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Single learned functional trained jointly for DFT and TDDFT
End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFT
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Agent reasons over docs to run any ORCA quantum calculation
El Agente Quntur: A research collaborator agent for quantum chemistry
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AI agent edits 3D molecules using natural language
El Agente Estructural: An Artificially Intelligent Molecular Editor
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Z-damped XDM matches top DFT accuracy on GMTKN55 and crystals
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
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Time-dependent EOMCC matches frequency-domain spectra for open-shell atoms
Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled-Cluster for Open-Shell Systems: TD-EA/IP-EOMCC
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Graphene on alumina cuts rarefied-air drag via lower TMAC
Defects, Corrugation and Temperature Govern Rarefied-Air Drag on Graphene Coatings
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Positron correlations create super van der Waals bond in PsH dimer
The two-positron gluic bond as a manifestation of "super" van der Waals interactions
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Perturbations fix energy gaps between l-components in methyl cyanide
Rotational Spectroscopy as a Tool to Study Vibration-Rotation Interaction: Investigations of $^{13}$CH$_3$CN and CH$_3$$^{13}$CN up to $v_8 = 2$ and a Search for $v_8 = 2$ Transitions toward Sagittarius B2(N)
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Model density cancels multipoles to speed Ewald sums
Model density approach to Ewald summations
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LSTM-FSSH matches full simulations with ten training trajectories
Fewest-Switches Surface Hopping with Combined Deep Learning Potential and Long Short-Term Memory Network Propagator for Simulating Realistic Photochemical Processes
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Pore loses all selectivity at bulk azeotrope composition
The roles of bulk and surface thermodynamics in the selective adsorption of a confined azeotropic mixture
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Deterministic NQS handles 10^23 configurations for chromium dimer
A Deterministic Framework for Neural Network Quantum States in Quantum Chemistry
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Coupled cluster reaches 0.15 eV accuracy on doubly excited states
Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
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QFT produces general PDEs for multistage liquid reactions
Quantum field theory approach for multistage chemical kinetics in liquids
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CNN on 3D grids flags 1,207 zeolite candidates as likely to form
Assessment of the synthetic feasibility of hypothetical zeolite-like materials based on ZeoNet
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Coupled-cluster ansatz works for any reference determinant
Degenerate coupled-cluster theory
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MLIP accuracy rises with model size and training data
Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
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Phase space method cuts vibronic errors by factor of ten
Electron Transfer, Diabatic Couplings and Vibronic Energy Gaps in a Phase Space Electronic Structure Framework
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Rotor lifetime follows linear rule with PEG mix proportions
Response of fluorescent molecular rotors in ternary macromolecular mixtures
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Hybrid NEB method cuts saddle-point searches by 57 percent
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
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Simplified tuning matches optimal RSH for accurate G0W0 and BSE
Accurate starting points for one-shot $G_0W_0$ and Bethe-Salpeter Equation calculations via effective tuning of range-separated hybrid functionals
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Automated pipeline reproduces experimental BonFIRE spectra
Towards accurate predictions of bond-selective fluorescence spectra
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Functionalization lowers MoS2 sputtering threshold to 10 eV
Transition Metal Dichalcogenide MoS${}_2$: oxygen and fluorine functionalization for selective plasma processing
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Cell enables lab XAS on catalysts at 1000°C and 10 bar
In situ and operando laboratory X-ray absorption spectroscopy at high temperature and controlled gas atmosphere with a plug-flow fixed-bed cell
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Particle physics model transfers to molecular dynamics MLIPs
OmniMol: Transferring Particle Physics Knowledge to Molecular Dynamics with Point-Edge Transformers
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LLM agent lets users run chemical process simulations in plain English
Large Language Model Agent for User-friendly Chemical Process Simulations
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Ion trap measures slow radiative association rates
Development of a glow-discharge ion-trap instrument for measuring effective radiative-association rate coefficients
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Machine-learned force fields match DFT accuracy for biomolecular vibrations
Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force Fields
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Universal Casimir term dominates in salted water at cell scales
Casimir effect with dielectric matter in salted water and implications at the cell scale
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Adaptive 8-bit algorithm speeds density fitting on GPUs up to 3.6x
Accelerating Density Fitting with Adaptive-precision and 8-bit Integer on AI Accelerators
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Geometric TDDFT reformulates dynamics on fixed-density states
Geometric Time-Dependent Density Functional Theory
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Geometry of state manifold yields new constrained TDDFT dynamics
Geometric theory of constrained Schr\"odinger dynamics with application to time-dependent density-functional theory on a finite lattice
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Cations dominate Na2SO4-graphene interface yet leave it negatively charged
Cation Dominated but Negatively Charged Na2SO4,aq-Graphene Interfaces
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Solvent dielectric stabilization sets triplet yields
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
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Frozen drops still accumulate charge on sliding surfaces
Mechanisms in Slide Electrification of Liquid and Frozen Drops on Hydrophobic Surfaces
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Hydride swaps faster than pyruvate leaves in SABRE
Mechanistic Insights into Chemical Exchange during the Signal Amplification by Reversible Exchange Sensitization of Pyruvate
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Separate models preferred for static and dynamic charges
Simultaneous Learning of Static and Dynamic Charges
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Boron narrows energy gap in organic dyes for solar cells
Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
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Coupled correlation effects revise atomization energies for second-row molecules
Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
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Signatures of vibrational redistribution appear in single-molecule SERS
Addressing intramolecular vibrational redistribution in a single molecule through pump and probe surface-enhanced vibrational spectroscopy