A new model traces Raman signals back to individual atoms
A preprint combines SERS measurements with quantum-chemical calculations to examine why two Raman peaks change rank across three related molecules.
Scientific publication5 min read
Subject
Chemical Science
Molecules, bonding, synthesis, analysis, and chemical reactions.
19 published articles7 specialties
Latest in Chemical Science
Molecular rotation may matter more than bending in CO2 reaction
A computational study of carbon dioxide reacting with surface hydrogen on Cu(111) predicts that rotational excitation may influence reaction probability more strongly than bending vibration, while leaving the mechanism to be tested experimentally.
Scientific publication4 min read
Graph method reconstructs 158 molecular energy levels from spectra
A model-free graph analysis reconstructed 158 HDO energy levels from 686 initially unassigned transitions. Broadband tests in acetylene and methane also measured line-position repeatability and identified unusual spectral features.
Scientific publication4 min read
Orbital graph model predicts electron correlation across three tests
OrbGNN represents molecular orbitals as graph nodes and uses their connections to predict correlation energies and spin-state gaps in three computational tests.
Scientific publication4 min read
Quantum model gives small clusters a way to exchange electrons
The method gave finite model clusters an open-boundary response, but the tests were limited to idealized calculations and the authors say it is not yet a complete embedding framework.
Scientific publication5 min read
Battery leaching model overpredicts recovery with peroxide at high acid
A model tracked published lithium and cobalt leaching data reasonably well in lower-acid conditions, but its peroxide predictions ran high at the strongest acid level.
Scientific publication4 min read
Molecular benchmark finds a gap between ionization methods
A benchmark of molecular ionization potentials found that Dyson and non-Dyson ADC(3) calculations differed by about 0.1 electronvolt on average, while a screened method produced a narrower spread of errors.
Scientific publication4 min read
Sulfur spectra resemble valence spectra while fluorine shows extra features
A laboratory study finds that sulfur core-valence spectra resemble valence spectra after resolution differences are considered, while fluorine has extra high-energy features.
Scientific publication4 min read
Laser study maps how ionized D2O forms a D-D bond
A preprint reports that isolated D2O forms D2+ through an indirect multistage pathway, while simulations identify direct, roaming and delayed dissociation branches.
Scientific publication4 min read
Molecular Antenna Transfers Energy Fastest at Moderate Temperatures
Energy transfer in a cross-linked APC complex was fastest around 30 to 50 kelvin, while simulations linked the turnover to temperature-dependent low-frequency environmental dynamics.
Scientific publication4 min read
Gold cluster study tracks a staged sequence of vibrations
A preprint on one rod-shaped gold nanocluster reports that two vibrational motions appeared in sequence, while catalytic turnover was not directly measured.
Scientific publication4 min read
Optical maps distinguish connected and isolated electrode regions
A laboratory study used potential-modulated iSCAT to follow voltage-synchronized optical signals from nanoholes and map electrical connectivity across patterned ITO.
Scientific publication3 min read
Carbon-wire simulations show model choices change electron transport
Calculations of carbon wires between aluminum electrodes found that orbital treatment altered predicted conductance patterns, but did not reproduce every cited experimental trend.
Scientific publication4 min read
Quantum-Proton Method Reaches 909-Atom Water Clusters
A computational preprint reports a subsystem method that treats selected protons quantum mechanically, matching its NEO-DFT reference closely at some water-dimer displacements while reaching larger water-cluster systems.
Scientific publication4 min read
Preprint method matches exact quantum test and anthracene spectrum
A computational chemistry preprint presents a time-dependent method for simulating resonance Raman spectra. It matched numerically exact calculations in a harmonic model and agreed well with an experimental anthracene spectrum, but the approach remains tied to harmonic assumptions and missed one peak associated with Herzberg–Teller coupling.
Scientific publication4 min read
Preprint reports a single trajectory can generate spectra at multiple temperatures
An arXiv preprint reports a computational method that reuses one excited-state trajectory to calculate molecular vibronic spectra at different temperatures. It captured hot bands, broadening and peak structure in four molecular examples, but the authors state that the approach is not applicable when tunnelling or wavepacket splitting dominates the spectral shape.
Scientific publication4 min read
Preprint model predicts battery mechanics may shift charging voltage by about 15 mV
A modeling preprint develops a reduced-order way to connect particle swelling, electrode stress and whole-cell constraints to lithium-ion battery electrochemistry. In deterministic simulations, the full multiscale model’s voltage contribution reaches approximately 15 mV at full charge, while a clamped scenario reaches about 16 mV.
Scientific publication6 min read
Preprint reports a quantum-simulation method that closely matches exact dynamics in a small model
A time-dependent unitary coupled-cluster formulation tracked exact reference calculations for several observables in a six-site model. Smaller excitation spaces introduced truncation error, while the treatment of dipole-dipole correlations and realistic systems remains unresolved.
Scientific publication4 min read
Preprint: Targeted Vibrations Linked to Different Proton-Transfer Outcomes
A modeling study links symmetry-selected molecular vibrations with different proton-transfer products. In high-temperature simulations, p-DAPA-CN transferred faster than p-DAPA-CF3, but the result remains computational.
Scientific publication3 min read