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Every paper Pith has read. Search by title, abstract, or pith.
1020 papers in physics.chem-ph · page 21
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Disordered layer at ice interfaces cuts fracture strength along plane
Nanoscale ice fracture by molecular dynamics simulations
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H-abstraction efficiencies measured at 0.004 for HCB and 0.128 for HBB
Ascertaining hydrogen-abstraction reaction efficiencies of halogenated organic compounds on electron ionization mass spectrometry
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Inverse Cl-KIEs reach 0.492 at high collision energies in CID
Energy-dependent normal and unusually large inverse chlorine kinetic isotope effects of simple chlorohydrocarbons in collision-induced dissociation by gas chromatography-tandem mass spectrometry
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GC produces inverse C and Cl/Br isotope fractionations in HOCs
Simultaneous observation of concurrent two-dimensional carbon and chlorine/bromine isotope fractionations of halogenated organic compounds on gas chromatography
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Carbon isotope ratios vary between chlorine isotopologue pairs
Observation of inconsistent carbon isotope compositions of chlorine-isotopologue pairs of individual organochlorines by gas chromatography-high resolution mass spectrometry
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Composite kernels let GPs fit H3O+ PES to 66 cm^{-1} with 500 points
Interpolation and extrapolation of global potential energy surfaces for polyatomic systems by Gaussian processes with composite kernels
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Multimodal networks lift toxicity prediction accuracy
Toxicity Prediction by Multimodal Deep Learning
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Hot electrons trigger both desorption and light on silicon
Common Source of Light Emission and Nonlocal Molecular Manipulation on the Si(111)-7x7 Surface
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Mechanism spans 15 time scales from retinal flip to neuron current
Ultrashort pulse two-photon coherent control of a macroscopic phenomena: light-induced current from channelrhodopsin-2 in live brain cells
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Three chemical patches optimize phoretic pump flow universally
Universal optimal geometry of minimal phoretic pumps
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Learned coarse-grained potentials match water-hexane interface tensions
A New Approach For Learning Coarse-Grained Potentials with Application to Immiscible Fluids
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Cyano groups direct stable Ag-bis-acetylide nanowires on silver
Cyano-functionalized Ag-bis-acetylide wires on Ag(110)
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VSM generates long waveforms for SMM relaxation times
Extending generalized Debye analysis to long timescale magnetic relaxation
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Electrophoretic velocity tied to double layer potential via relaxation
Theorie der Electrophorese -- Het Relaxatie-Effect
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Temperature errors mask thermal nature of plasmon photocatalysis
Eppur si riscalda -- and yet, it (just) heats up: Further Comments on "Quantifying hot carrier and thermal contributions in plasmonic photocatalysis"
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Cavity coupling alters formaldehyde photochemistry
Excited-State Nanophotonic and Polaritonic Chemistry with Ab initio Potential-Energy Surfaces
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Relay dye raises donor-acceptor energy transfer efficiency
Cascaded F\"orster Resonance Energy Transfer and Role of the Relay Dye
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Rejected TPS paths yield approximate free energy and committor
Approximating Free Energy and Committor Landscapes in Standard Transition Path Sampling using Virtual Interface Exchange
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Nonlinear electrophoresis appears at practical field strengths
Nonlinear Electrophoresis of Highly Charged Nonpolarizable Particles
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Correlation pair density split flags dynamic versus nondynamic
Singling Out Dynamic and Nondynamic Correlation
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Constant chemical potential tracks nucleation without solute depletion
Simulations of Crystal Nucleation from Solution at Constant Chemical Potential
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ZMW apertures extend smFRET to 13.6 nm
Extending Single Molecule F\"orster Resonance Energy Transfer (FRET) Range Beyond 10 Nanometers in Zero-Mode Waveguides
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Five Mg compounds flagged as anode coatings for batteries
Ionic Transport in Potential Coating Materials for Mg Batteries
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MARVEL unifies 2954 transitions of 14NH into single energy network
MARVEL analysis of the measured high-resolution spectra of $^{14}$NH
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Covariance maps narrow tetracene dimer to two shapes
Structure determination of the tetracene dimer in helium nanodroplets using femtosecond strong-field ionization
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Spherical Bessel descriptors fully encode atomic environments with fewest terms
Continuous and Optimally Complete Description of Chemical Environments Using Spherical Bessel Descriptors
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New descriptors let neural nets beat Behler-Parrinello and SOAP for silicon
A Novel Approach to Describe Chemical Environments in High Dimensional Neural Network Potentials
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Variational polaron theory improves heat current accuracy for Ohmic baths
A Nonequilibrium Variational Polaron Theory to Study Quantum Heat Transport
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Plasmon coupling quadruples delayed fluorescence in tetracene
Enhanced Delayed Fluorescence in Tetracene Crystals by Strong Light-Matter Coupling
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Oxygen vacancy distribution controls ceria electrostriction
Effect of Oxygen Defects Blocking Barriers on Gadolinium Doped Ceria (GDC) Electro-Chemo-Mechanical Properties
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Self-corrected Transformer hits 59% on retrosynthesis benchmark
Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks
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Hessian database speeds semiclassical vibrational spectra
Semiclassical vibrational spectroscopy with Hessian databases
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Hydration free energies shrink with larger simulation boxes
System size dependence of hydration shell occupancy
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Coded apertures recover exact crystal structures from half the X-ray measurements
Exact Crystalline Structure Recovery in X-ray Crystallography from Coded Diffraction Patterns
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Alignment oscillations signal angular momentum transfer in helium droplets
Far-from-equilibrium dynamics of angular momentum in a quantum many-particle system
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Simulations extract adsorbate lifetimes from two damping channels
Temperature-Dependent Lifetimes of Low-Frequency Adsorbate Modes from Non-Equilibrium Molecular Dynamics Simulations
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New 3D PES supplies NH-Ar excitation rates to 350 K
Collisional excitation of NH(3{\Sigma}-) by Ar: A new ab initio 3D potential energy surface and scattering calculations
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Feshbach projection model computes molecular shape resonances
Feshbach projection XMCQDPT2 model for metastable electronic states
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Corrected SPM handles graded electrodes at high rates
Generalised single particle models for high-rate operation of graded lithium-ion electrodes: systematic derivation and validation
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CdS clusters reversibly isomerize with 140 meV gap shift
Chemically reversible isomerization of inorganic clusters
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Swarm-graph method finds low-energy crystal phase paths
Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
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Alchemical landscapes concentrate minima in parameter regions
Energy Landscapes for Digital Alchemy
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Neural net predicts molecular wavefunctions at force-field speed
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions
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Electric fields improve evaporative cooling rates for CaOH
Ultracold Collisions of Polyatomic Molecules: CaOH
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Calcium isocyanide detected in star IRC+10216
Discovery of the first Ca-bearing molecule in space: CaNC
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Boltzmann defines ensembles and ergodicity from periodic systems
On the Properties of Monocyclic Systems, and others related to them
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Finite volume method handles battery voltage jumps at interfaces
Modeling discontinuous potential distributions using the finite volume method, and application to liquid metal batteries
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The paper combines Raman spectroscopy experiments with machine learning-accelerated…
Hiding in the crowd: Spectral signatures of overcoordinated hydrogen bond environments
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High-salinity brine delays asphaltene aggregation in oil reservoirs
Asphaltene aggregation onset during high-salinity waterflooding of reservoirs (a molecular dynamic study)
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Three molecular steps drive asphaltene aggregation in waterflooding
Microscopic details of asphaltenes aggregation onset during waterflooding