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Every paper Pith has read. Search by title, abstract, or pith.
1016 papers in physics.chem-ph · page 17
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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
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Raman method reveals three dark states in carotenoids
Reassessing carotenoid photophysics: shedding light on dark states
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Raman scan isolates three new dark states in carotenoids
Reassessing carotenoid photophysics: shedding light on dark states
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RPA low-level theory speeds local CC convergence in metals
Random phase approximation-based local natural orbital coupled cluster theory
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Third virial parameter predicts RCP fractions in binary disk mixtures
Predicting random close packing of binary hard-disk mixtures via third-virial-based parameters
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Energy-guided flows identify low-energy conformers in 1-2 steps
Energy-Guided Generative Modeling for Low-Energy Molecular Structure Discovery
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Nanopore condensate reduces permeability based on geometry and pressure path
Bridging scales in porous media: cDFT-informed pore network modelling for fluid transport with nanoconfined phase behavior
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Pressure tunes diffusio-osmotic flow via concentration profiles
Tuning diffusioosmosis of electrolyte solutions by hydrostatic pressure
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Reduced graphene oxide conducts heat at only a few to tens W/mK
Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations
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Catalyst boosts direct soot oxidation rate 87 times in filter model
A Unified Pore-Scale Multiphysics Model for the Integrated Soot Transport-Deposition-Oxidation in Catalytic Diesel Particulate Filters
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Quantum devices keep size consistency for 118 H2 molecules
Size-Consistent Quantum Chemistry on Quantum Computers
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Dual-LAO speeds RBFE calculations 15-30 times for complex changes
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
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Dissolved hydrogen transport limits LOHC dehydrogenation
How back reaction, hydrogen transport, and capillarity control the performance of hydrogen release from liquid organic carriers
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PASPT2 delivers strictly size-extensive MRPT2 for strong correlation
PASPT2: a size-extensive and size-consistent partial-active-space multi-state multi-reference second-order perturbation theory for strongly correlated electrons
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Linearized perturbation theory delivers strict size-extensivity
PASPT2: a size-extensive and size-consistent partial-active-space multi-state multi-reference second-order perturbation theory for strongly correlated electrons
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Neural net learns continuous SOC-dependent cathode reaction rates
Learning continuous state of charge dependent thermal decomposition kinetics for Li-ion cathodes using Kolmogorov-Arnold Chemical Reaction Neural Networks (KA-CRNNs)
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Mean-field theory computes spin-diffusion spectra from dipolar couplings
First-principles simulation of spin diffusion in static solids using dynamic mean-field theory
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LLMs show clear gap on real scientific discovery projects
Evaluating Large Language Models in Scientific Discovery
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Barium lifetime in neon crystal measured at 0.39 seconds
Neutral Barium in Solid Neon: Optical Spectroscopy and First Excited State Lifetime
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Dark charge-transfer state traps energy in GFP anion for 94 ps
Dark-State-Mediated Efficient Energy Trapping in a Model GFP Chromophore
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Lindblad method maps routes to steady-state currents in aggregates
Routes of Transport in the Path Integral Lindblad Dynamics through State-to-State Analysis
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ML predicts odor strength for new perfume molecules
Machine learning for smell: Ordinal odor strength prediction of molecular perfumery components
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AI turns plain prompts into valid simulation files on 80% of benchmarks
GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
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Language models predict reaction mechanisms at 93 percent retrieval
Teaching Language Models Mechanistic Explainability Through MechSMILES
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Different uMLIPs store chemical information in incompatible latent spaces
Comparing the latent features of universal machine-learning interatomic potentials
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Mulliken charges yield accurate polariton spectra
On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
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Electric field relocates electrons to tune magnetism in V12 molecules
Magnetoelectric effect in the mixed valence polyoxovanadate cage V$_{12}$
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Photon coupling prepares excited states on quantum computers
Excited state preparation on a quantum computer through adiabatic light-matter coupling
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Quantum sampling in embedded molecules reaches chemical accuracy
Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
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Transcorrelated QEVE places T-gate cost between cc-pVTZ and cc-pVQZ qubitization
Accuracy and resource advantages of quantum eigenvalue estimation with non-Hermitian transcorrelated electronic Hamiltonians
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Database adds 53000 consistent sigma-profiles from one calculation protocol
CHAOS -- A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors
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Tri-nitrogen doping of carbazole dye bridge reaches 42.6% directional charge transfer
Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $\pi$-Linker of Carbazole-Based Systems
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All DFT and HF methods rank chromophores the same way
Benchmarking Hartree-Fock and DFT for Molecular Hyperpolarizability: Implications for Evolutionary Design
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Theory supplies precise thorium nuclear radii and moments
Comprehensive Assessment of $\mathrm{Th}^{3+}$ Properties for Nuclear Clock and Fundamental Physics Applications
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Dense scCO2 stabilizes CO2 from CO oxidation as third body
Third-Body Stabilization of Supercritical CO2 in CO Oxidation: Development and Application of a ReaxFF Force Field for the CO/O/CO2 System
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ZAPT-FNO shrinks virtual space while converging T1-S0 gaps
Open-shell frozen natural orbital approach for quantum eigensolvers
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Feldspar's (110) surface templates ice nucleation like cubic ice
Molecular mechanism of ice nucleation on feldspar
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Tool turns SMILES strings into Martini 3 models for 6,280 molecules
Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 Framework
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Electrons accumulate between atoms once energy exceeds the barrier
Potential-Barrier Affinity Effect in Solid Systems
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Platform applies UMAP to map fragmentation channels in COLTRIMS data
SCULPT: An Interactive Machine Learning Platform for Analyzing Multi-Particle Coincidence Data from Cold Target Recoil Ion Momentum Spectroscopy
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Purification restores valid RDMs in noisy quantum tomography
Correlated Purification for Restoring $N$-Representability in Quantum Simulation
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Graph method speeds symmetric tensor canonicalization
SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
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Optimization recovers valid 2-RDMs from noisy quantum shadows
Constrained Shadow Tomography for Molecular Simulation on Quantum Devices
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KA-CRNNs learn pressure-dependent rates while keeping Arrhenius form
Kolmogorov-Arnold Chemical Reaction Neural Networks for learning pressure-dependent kinetic rate laws
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Optimized Ag/Cu patterning lifts ethylene current 65% in CO2 reactor
Optimized tandem catalyst patterning for CO$_2$ reduction flow reactors
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Seniority-zero transform cuts truncation error to 10^{-4} Hartree
Seniority-Zero Canonical Transformation Theory: Reducing Truncation Error with Late Truncation
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Moreau-Yosida regularization gives rigorous Kohn-Sham DFT
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
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Lagrangian method cuts VMC force cost from 6N to one
Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
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Polaron transform gives unified ET rates in cavities
Electron transfer in confined electromagnetic fields: a unified Fermi's golden rule rate theory and extension to lossy cavities
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N-mode quantization supports DMRG calculations of vibronic dynamics
N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics