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Every paper Pith has read. Search by title, abstract, or pith.
970 papers in physics.chem-ph · page 9
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Hybrid method reaches 12,000-atom protein simulations
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
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Excitation gaps recovered from small subspaces plus sampling
Stochastic Cluster Expansion for Excited State Energies
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QFlow-SD matches UCCSD energies with far fewer qubits
Quantum Flow algorithm: quantum simulations of chemical systems using reduced quantum resources and constant depth quantum circuits
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Asymmetric electrolytes transition smoothly at intermediate currents
Modelling Intermediate-Current Transitions in Asymmetric-Valence Binary Electrolytes
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Tree tensor networks reach thousands of eigenstates in 33D molecules
Accurate, full-dimensional computations of thousands of complex vibrational eigenstates with tree tensor network states
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Probe on MLIP embeddings outperforms ensembles for error tracking
Knowing when to trust machine-learned interatomic potentials
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Lab spectra of CCH+ enable first space detection
High-resolution ro-vibrational and rotational spectroscopy of the open-shell, linear CCH$^+$ ion ($^3\Pi$)
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Neural network ranks structural descriptors for supercooled water
Machine learning evaluation of structural descriptors for supercooled water
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One formalism unifies time-resolved x-ray and electron diffraction
Unified approach to time-resolved x-ray and electron diffraction imaging
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Model completes incomplete reactions at 99.20% accuracy on benchmark
CompleteRXN: Toward Completing Open Chemical Reaction Databases
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Electroneutrality does not ensure constant electric fields
A class and home problem on electrolyte transport: constant electric field implies electroneutrality, but electroneutrality does not imply a constant electric field
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Pauli principle alters how ammonia isomers couple to cavity light
Nuclear Spin Isomers and the Pauli Principle in Polaritonic Chemistry
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ZIF polymorph chosen in pre-nucleation clusters
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
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RF fields double nanowire sensor response to C-reactive protein
Radio Frequency Field-Induced Enhancement of Detection Sensitivity in Silicon Nanowire Sensors
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Fragment charge solver preserves electrode-electrolyte potential gradient
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical Interfaces
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Long-range states persist near thresholds in ultracold collisions
Long-range states in collisions of ultracold molecules
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Two-component method matches four-component accuracy for heavy-atom L-edge spectra
Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
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ML density-matrix model cuts SCF iterations 49-81%
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
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Bonding describes molecular stability without causing it
The Great Chicken-and-Egg of Chemistry: Bonding vs. Stability Revisited
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DFT quasiparticle Hamiltonian matches BSE on singlets and beats it on triplets
Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
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Lab irradiation of carbonates yields Europa's CO2 doublet
Formation and Trapping of CO2 from Cryogenic Irradiation of Carbonate
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Stepped bias strengths compute accurate molecular rates
Stepping up enhanced rate calculations with EATR-flooding
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GNN predicts carbon 1s binding energies to 0.33 eV experiment error
Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
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Particles form abruptly at 1570 K in toluene pyrolysis
Effect of reaction temperature on nascent carbonaceous particles from toluene shock-tube pyrolysis: Insights from FTIR and Raman spectroscopy
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Physics-informed experts transfer emission models across 13 plants
Advancing multi-site emission control: A physics-informed transfer learning framework with mixture of experts for carbon-pollutant synergy
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Model separates silicon cracking from SEI growth in battery aging
Physics-based modeling of cyclic and calendar aging of LIBs with Si-Gr composite anodes
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Microsecond dual-comb spectra track ClO formation near 12 μm
Microsecond-resolved electro-optic dual-comb spectroscopy in the 10~12.5 $\mu$m fingerprint region for radical kinetics
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257 nm light bypasses TiO2 barriers in ethylbenzene to styrene
A Theoretical Investigation of the Thermal and Photochemical Mechanisms of Ethylbenzene Dehydrogenation on Rutile TiO$_{2}$(110)
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Extremal graphs maximize hyper-Zagreb index under fixed connectivity
Resolving Open Problems on the Hyper-Zagreb Index and its Chemical Applications
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MPS bond dimension for 3D Slater orbitals saturates at 138
Amplitude Encoding of Slater-Type Orbitals via Matrix Product States: Efficient State Preparation and Integral Evaluation on Quantum Hardware
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Approximate four-body terms raise accuracy for correlated electrons
Seniority-zero Quadratic Canonical Transformation Theory
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The paper introduces Solv-eze
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
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Natural 13C detected at zero field with compact magnetometer
DFT-assisted natural abundance 13C zero-field NMR via optical magnetometry
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Frost-Musulin potential matches Gibbs free energy for H2 and LiH
Thermodynamic Properties of Diatomic Molecules from the Frost-Musulin Potential
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NV centers achieve nanoscale deuterium NMR at low fields
Quantum sensing-enabled deuterium NMR spectroscopy with nanoscale sensitivity at low magnetic fields
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Multi-time correlations tighten entropy production bounds
Hierarchical Reconstruction of Time-arrow from Multi-time Correlations
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Multi-time correlations tighten bounds on entropy production
Hierarchical Reconstruction of Time-arrow from Multi-time Correlations
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DFT+U eigenvalue gaps match fundamental gaps in perfect crystals
Validity of DFT+U band gaps in all its known functional forms
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AI surrogates speed up combustion simulations across scales
AI-Powered Surrogate Modelling for Multiscale Combustion: A Critical Review and Opportunities
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Machine learning makes scaled spin-orbit surface hopping reliable
Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
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THC makes self-consistent GW practical for molecular ionization potentials
Self-consistent vertex corrected $GW$ with static and dynamic screening using tensor hypercontraction: assessment of molecular ionization potentials
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DFTB dynamics recover slow vibrations in pigment spectral densities
Excitation of Low-Frequency Modes and the Effects of Protein Dynamics on Spectral Densities of Bacteriochlorophyll Molecules
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uMLIPs err far more in dynamic hot MOF tests than static checks
Benchmarking Universal Machine-Learned Interatomic Potentials for High-Temperature Metal-Organic Framework Chemistry
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Benzene and HCN form nucleobase precursors via cycloaddition
Novel Chemical Pathways for the Formation of Nucleobase Precursors via Benzene {\pi}-Bond Addition to HCN
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DFT energy functional pulls back to exact nuclear force fields
A density-functional perspective on force fields
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Score matching on Bohmian paths recovers Schrödinger dynamics
Quantum Dynamics via Score Matching on Bohmian Trajectories
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Action detection reveals energy transfer in photosynthetic protein
Prominent Signatures of Energy Transfer in Action-Detected Spectra of a Cyanobacterial Photosynthetic Protein
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Tensor networks reach continuous space via discretization
Statistical mechanics in continuous space with tensor network methods
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Kinked polymers conduct heat superdiffusively with κ ~ L^{1/3}
Thermal conductivity of aligned polymers with kinks
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Individual nonlinearities appear in linear spectra of emitter arrays
Hidden optical nonlinearities in linear spectra of quantum emitter arrays