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Every paper Pith has read. Search by title, abstract, or pith.
961 papers in physics.chem-ph · page 6
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Finite-range patches create Widom and Fisher-Widom lines in 1D rods
Thermodynamic and structural behavior of one-dimensional divalent patchy hard rods: Wertheim's first-order thermodynamic perturbation theory versus exact results
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DynaMate2 registers Python functions as AI tools for science
DynaMate2: runtime registration of expert-defined tools for agentic scientific workflow automation
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Active-space EOMCC matches full accuracy for double attachments
Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
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Natural orbital cutoffs make quintuples affordable in thermochemistry
FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
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FNO truncation makes quintuples affordable in CC thermochemistry
FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
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One combined correction captures post-CCSDT(Q) effects efficiently
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
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Quantum nuclei cut proton bias in asymmetric H-bond from 82% to 61%
Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
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New force field simulates UiO-66 assembly and defects
Partially reactive force field for the UiO-66 metal-organic framework
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Quantum model shows shock drives modes differently by frequency
Quantum master equation approach for the multiphonon up-pumping model
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Magnetite re-magnetizes to store early chiral bias
Prebiotic magnetite enables chirality-magnetic surface feedback
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Spin-adapted TDDFT removes contamination via tensor decoupling
Spin-Adapted TDDFT
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Nuclear quantum effects smooth density changes in supercooled water
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
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Roadmap turns chemical disorder into controllable variable for AI discovery
Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches
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Pseudo-forces generate valid molecules at just six steps
Generative Pseudo-Force Fields for Molecular Generation
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Cavity boosts annihilation in disordered low-mobility systems
Cavity-modified exciton-exciton annihilation in disordered molecular systems
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RL agent picks few operators for excited states and dynamics
Reinforcement Learning Assisted Quantum Simulation of Many-Body Excited States and Real-Time Dynamics
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Closed forms derived for Green's function matrix elements in Gaussians
Free-particle Green's function matrix elements over spherical Gaussian and plane-wave-modulated Gaussian basis functions
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Ionic liquid conductivity jumps 30-fold in 1 nm slits
Enhanced Ionic Conductivity of confined Ionic-Liquid in Angstrom-scale 2D channels
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Time-dependent voltages let double-layer capacitors charge faster
Accelerating charging dynamics of electric double-layer capacitors
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Spacers tune singlet fission rates in aza-BODIPY dimers over orders of magnitude
Design Principles for Singlet Fission in Aza-BODIPY Dimers: Spacer-Controlled Electronic Structure and Energy Ordering
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NO2 attachment resonances contradict recommended cross sections
Low-energy electron attachment to $\text{NO}_2$: absolute cross sections
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AI loop finds additives that raise perovskite cell efficiency
LEAP: A closed-loop framework for perovskite precursor additive discovery
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Short trajectories train neural committor for fast kinetics
Fast and accurate committor estimation for kinetics simulations
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Absorbing potentials track exciton transport in dye aggregates
Simulating Exciton Transport with Complex Absorbing Potentials
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Coupled-cluster dynamics get orbital labels from determinant weights
Chemical Interpretation of Time-Dependent Coupled-Cluster Theory
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Cusp condition sets phase-space bottleneck in adiabatic Marcus theory
Phase Space Bottlenecks in an Adiabatic Marcus Hamiltonian: Cusp Geometry, NHIMs, and Mixed Valence Electron Transfer
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Molten FeCl2 and FeCl3 form long Fe-chlorine chains
Structure of Molten FeCl2 and FeCl3
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Neural Jastrow factors deliver sub-millihartree accuracy in AGP-VMC
Basis-free neural-network geminal and Jastrow factors for variational Monte Carlo
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Local split reverses C3O2 linear bias
Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster Approximation
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Quantum algorithm solves Riccati equations linearly in system size
Quantum Solvers for Nonlinear Matrix Equations in Quantum Chemistry
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Lean formally verifies full BET surface area workflow
LeanBET: Formally-verified surface area calculations in Lean
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20 cm^{-1} spread limits site charge precision to ±0.045e in BEDT-TTF salts
Charge-sensitive vibrational modes in BEDT-TTF salts: Signatures of charge ordering and site charge
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Minimal-basis calc plus ML reaches CBS limit
Data-driven complete basis set limit estimates from a minimal auxiliary basis
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Two trapping sites shape Cs fluorescence in argon
Fluorescence and Relaxation Dynamics of Cesium in Argon Matrices: Multiple Trapping Sites and Host-Guest Interactions
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Markov model from H-bond distances captures peptide unfolding
Markov State Model for the forced unfolding of a small peptide
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Mean energy-gap reweighting matches target free energies from one MLIP
Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
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Decomposition splits solid non-bonded interactions chemically
Chemical Origins of Non-Bonded Interactions Within and Between Solids
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Vibrational frequencies and dipole moments calculated for AcOCH3+
Rovibrational structure and electric dipole moments of the AcOCH$_3$+ ion
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Delocalized positrons create covalent bond at van der Waals strength
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
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O(L^3) Clebsch-Gordan contractions via grid and surface-curl pairing
Fast contracted Clebsch--Gordan tensor products for equivariant graph neural networks
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Neural corrections boost accuracy of implicit solvent models for proteins
All-atomistic Transferable Neural Potentials for Protein Solvation
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Barrierless reactions form new N-PAHs from pyrimidine ions
Observation of spontaneous N-bearing PAH formation using ion trap: a new formation pathway in the interstellar medium
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5% strain tunes CrSi2N4 for better hydrogen evolution and thermoelectrics
Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
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Dataset supplies 260k conical-intersection structures for ML
A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules
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Agent locates transition states with 83% accuracy in catalysis tests
TSAgent: An Agentic Workflow for Autonomous Transition State Search
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Bootstrapping cuts prediction churn 40-54% in ML chemistry
Reducing cross-sample prediction churn in scientific machine learning
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Hybrid Neural ODE cuts long-horizon error 26 percent
MPINeuralODE: Multiple-Initial-Condition Physics-Informed Neural ODEs for Globally Consistent Dynamical System Learning
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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