Chemical Physics
Experimental, computational, and theoretical physics of atoms, molecules, and clusters - Classical and quantum description of states, processes, and dynamics; spectroscopy, electronic structure, conformations, reactions, interactions, and phases. Chemical thermodynamics. Disperse systems. High pressure chemistry. Solid state chemistry. Surface and interface chemistry.
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A lab experiment shows saturated alkanes form on 10 K grain surfaces, linking dark clouds to comet 67P and Ryugu.
· “Production of linear alkanes via the solid-state hydrogenation of interstellar polyynes”
A 100 MHz DMI term quantitatively reproduces the measured drop, vanish, and partial recovery of ODMR with magnetic field.
· “Spin dependent fluorescence mediated by anti-symmetric exchange in triplet exciton pairs”
In C2v, addition and elimination take separate diabatic paths; lowering symmetry merges them into one smooth, barrierless route.
A four-proton singlet state senses cyclodextrin binding with 30% contrast, beating the ordinary 22%.
· “Long-lived state in a four-spin system hyperpolarized at room temperature”
STIRAP's never-populated middle state makes it a portable control tool from molecules to quantum circuits.
Symmetry-adapted Hamiltonians delete the eigenstate needed for the dissociated ground state whenever r is odd; even r fixes it.
· “Electronic Structure Theory with Molecular Point Group Symmetries on Quantum Annealers”
Safe-step criteria from a finite-difference analysis rule out many realistic battery and electrochemical simulations.
A phonon energy-sink mechanism explains why coercivity grows with temperature in chiral-coated magnets.
Including the first two nonlocal-potential commutators gives accurate first-row energies and dissociation curves.
By deciding atom vs. bond reaction centers first, HierRetro also leads in reaction-center localization.
· “Hierarchical Framework for Retrosynthesis Prediction with Enhanced Reaction Center Localization”
A photonic extension of the quantum-chemistry method reproduces full configuration interaction at polynomial cost.
Surface CO2 forms carbonic acid at bulk-like speed, adding an extra channel to ocean acidification.
· “CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism”
Geometry itself forbids closed shells at large cluster sizes—terraced 'football' clusters take their place.
The review links data, representations, and models to prediction, design, retrosynthesis, and automated labs.
· “Survey on Recent Progress of AI for Chemistry: Methods, Applications, and Opportunities”
A student model trained on the teacher's per-atom energies gains accuracy at a fraction of the compute and memory.
Pairwise scoring of target-precursor pairs beats fixed-label classifiers on new systems, e.g. CrB + Al for Cr2AlB2.
· “Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning”
A first-passage identity maps a single perturbed run into a full frequency–speedup curve.
Solvent-mediated vs adsorbed electron transfer in explicit atomistic simulations of the ORR.
Leading correlation term also derived, opening a route to state-specific density functionals.
Doppler-free UV spectra of all five v=14 rotational levels pin the ultracold-collision parameter directly from one binding energy.
At three waters per amine, CO2 and water braid into a chain and adsorption turns phase-transition-like.
A cheap pair-only trial state gives quantum Monte Carlo the static correlation it needs, matching much costlier CAS benchmarks on single…
· “Auxiliary-field quantum Monte Carlo method with seniority-zero trial wave function”
Maximally entangled atomic orbitals recover bonding patterns without preloaded chemical assumptions.
· “Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals”
Monte Carlo study maps how tensile, compressive, and shear strain change magnetic order in flexible 2D materials.
Simulations of fenchone and cysteine put the strongest chiral signal on the chiral carbon, detectable at X-ray free-electron lasers.
With T-move, DLA, or DTM schemes, eleven codes agree to ~3 meV; the old locality approximation spreads ~25 meV.
Simulations show FEME forms anion-rich aggregates even at 1 M LiFSI, a step toward LiF-rich SEI layers.
The binless method matches reported microsecond unfolding rates using only nanosecond-scale cumulative simulation time.
Trained on computed spectra, the model transfers to real X-ray and electron energy-loss maps of battery cathodes
· “Revealing Local Structures through Machine-Learning- Fused Multimodal Spectroscopy”
MP2-level circular dichroism previously required slow finite differences; now it runs in seconds on small chiral molecules.
Theory and simulation show the 1/2 reaction-coordinate benchmark is crossed twice, so it cannot certify Markovianity.
Ten-year PM10 records from five Wasatch Front sites stay flat despite the lake exposing 105 square miles of playa.
That is below the 4 ng/L drinking-water level cited for PFOA, making the electrode a candidate for rapid field screening.
A simple entropy relation turns 3D-AFM force oscillations into sub-angstrom density profiles of interfacial liquids
· “Towards Quantitative Interpretation of 3D Atomic Force Microscopy at Solid-Liquid Interfaces”
A ReLU clamp on a composition average beats a linear model: 0.575 vs 0.824 eV MAE, with interpretable element weights.
Coherent NMR from hyperpolarized nanoscale liquid samples achieves 5 to 6 hertz linewidths and resolves 10 hertz scalar couplings…
A simple linear model on Hammett-style substituent descriptors beats graph neural networks on small data.
Four polymorphs of the same molecule span direct and indirect band gaps with strong excitons for optoelectronic design.
· “C₆₀ building blocks with tuneable structures for tailored functionalities”
With m = 2.3683 calibrated from bulk and dangling H–O bonds, every Raman O–H frequency yields d_H, E_H, and O 1s shift.
31P/1H co-sensing reaches tens-of-millihertz precision and pinpoints the error to beat in high-Z tests.
· “Towards detection of molecular parity violation via chiral co-sensing: the ¹H/³¹P model system”
Recrystallized sodium azide heated to 240-260 C shows the 635 cm-1 Raman fingerprint of cubic gauche nitrogen.
First H2Cl+–H2 rates are up to 10x the helium values and follow no universal scaling.
MoKiTo sorts snapshots by a membership function and links overlapping clusters, exposing dominant and minor routes.
· “Topological analysis reveals multiple pathways in molecular dynamics”
Alchemical Transfer with Coordinate Swapping freezes large common regions, making protein and peptide mutants tractable to compute.
Read as a cellular sheaf, the ANM Hessian's six trivial modes are exactly its global sections.
Clebsch-Gordan chain builds orthogonal bases, lifting the old rank-5 limit to rank 9.
· “High-Rank Irreducible Cartesian Tensor Decomposition and Bases of Equivariant Spaces”
Adsorption energy nearly doubles and the sensor current doubles when NO2 lands at the junction.
· “Topological junction states in graphene nanoribbons: A route to topological chemistry”
Space-charge-only models miss this, so core-layer engineering becomes a real lever.
One instrument spans 10 mT to 9.4 T and 10 K to 300 K, with million-pulse spin control on carbon-13 in diamond.
· “Cryogenic field-cycling instrument for optical NMR hyperpolarization studies”
Two independent PIMC routes agree with the leading free-energy fit, cross-checking equations of state.
Ion bombardment creates monolayer steps and type-A edges that raise the near-Fermi density of states threefold.
· “Surface Modification and Subsequent Fermi Density Enhancement of Bi(111)”
The single-atom R1 method no longer needs a human to pick fragments or delete ghost atoms between cycles.
A momentum-resolved population analysis of the one-body density matrix detects the SOC-driven orbital swap at Γ.
· “Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo”
Thin Al or AlOx caps make dewetting gold tear them apart; thick caps just get left behind, a new model shows.
· “Monolayer Capping Provides Close to Optimal Resistance to Laser Dewetting of Au Films”
Trained on 500,000 data points, the updated model nearly halves average error and widens the scope of mixture predictions.
· “Modified UNIFAC 2.0 -- A Group-Contribution Method Completed with Machine Learning”
Metadynamics plus high-level thermochemistry trims 44 α and 59 β conformers to the 20 that matter at 298–1068 K.
· “Ab Initio Conformational Analysis of α/β-D-Xylopyranose at Pyrolysis Conditions”
A neural network trained on the cracking model lets engineers weigh output, energy, and run length in under a minute.
78.4% physically valid poses in seconds per target, plus benchmarks for conformational change and diverse interactions.
· “NeuralPLexer3: Accurate Biomolecular Complex Structure Prediction with Flow Models”
Open-source Fortran code also targets photodissociation and coupled diabatic states.
Simulation links weld microstructure to fracture, predicting heat-affected-zone cracks fail well below plastic collapse.
Simulations show ring-center impacts slow the atom, cut energy loss, and ease C–H bond formation.
· “Time-dependent density-functional study of hydrogen adsorption and scattering on graphene surfaces”
DFT shows adatoms and vacancies form electric dipoles whose charge stretches methane's C–H bond and lowers the barrier.
· “Atomistic catalyst polarization stemming hydrogen generation from CH4”
Vapor-side compression grows with heat and drives advancing contact lines, while wall shear stays nanoscale.
Sea-level-driven salt intrusion would favor taro over water hyacinth and buffalo spinach.
A single noise level recovers both test paths and a solvent-stabilized intermediate
· “Generating Minimum Free Energy Paths With Denoising Diffusion Probabilistic Models”
A single structure's 5 ps relaxation predicts coordinates that open HIV-PR flaps and release ligands in 200 ps.
A note recaps how a neural network can find the slow motions that drive rare events in molecular simulations.
First optimal-control solutions for time-dependent Hartree-Fock dynamics on H2, HeH+, and LiH.
· “Nonlinear Optimal Control of Electron Dynamics within Hartree-Fock Theory”
At 0.5 fs simulated volumes converge; at 2 fs protein-water interaction errors exceed BBA's folding free energy.
Strong coupling redirects relaxation from J=0 to J=2, a route to controlling molecular orientation with light.
New route to MXene-like monolayers with tunable metal oxidation states for storage and catalysis.
· “Sublayers Editing of Covalent MAX Phase for Nanolaminated Early Transition Metal Compounds”
One network trained on pure solvents and binary quantum data predicts binary and ternary mixtures at 0.25–0.4 kcal/mol error.
· “Pooling Solvent Mixtures for Solvation Free Energy Predictions”
One waveform alternates etching and gas-bubble cleaning, yielding sub-100 nm tips with atomic resolution in STM and AFM.
Trapped formaldehyde's opposite-rotation states stay coherent and ignore electric field strength.
· “Coherence of Symmetry-Protected Rotational Qubits in Cold Polyatomic Molecules”
Per-monomer energy sums reproduce water's structure and dynamics at force-field-level cost.
Simulated spectra of the heptazine–water complex show the fingerprints: a growing 2 eV emission and fast-decaying absorption peaks.
A GitHub-Actions build tests every example input and links lessons into a learning path.
· “PLUMED Tutorials: a collaborative, community-driven learning ecosystem”
New simulations out to 1500 sites and 1.5 ns show the approach to diffusion slows exponentially with system size.
· “Nonequilibrium relaxation exponentially delays the onset of quantum diffusion”
A rotating filter and photomultiplier track ambient and biomass-burning glyoxal at a fraction of spectrograph cost.
Runge-Gross action is empty, fixed-point convergence is unproven, and exact propagation is second-order in disguise.
· “Review of the foundations of time-dependent density-functional theory (TDDFT)”
