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Every paper Pith has read. Search by title, abstract, or pith.
976 papers in physics.chem-ph · page 11
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This paper uses an AI agent and first-principles calculations to study how volatile…
How is a gas sensor poisoned by volatile methylsiloxanes?
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Analytic expression derived for peaks with multiple retention mechanisms
Chromatographic Peak Shape from a Stochastic-Diffusive Model with Multiple Retention Mechanisms: Analytic Time-Domain Expression and Derivatives
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Machine learning makes aspirin VPT2 calculations take one minute
VPT2 Calculations of Vibrational Energies of CH3COOC6H4COOH Done in Seconds on a Laptop Using a Machine Learned Potential
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Elastic membrane maps 2D features of molecular energy surfaces
Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
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Dipolar chains follow exponential size distribution over broad phase space
A Statistical-Mechanical Model for Dipolar Chain Formation
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Polyhedra match LiCl partial molar volumes from simulations
Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions
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Infrared light switches on hyperfine splittings in NMR of symmetric molecules
Magnetic coupling between nuclear motion and nuclear spins in molecules
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Semiquinone destabilizes loops in robin cryptochrome
Distinct Structural Dynamics of the Semiquinone State Define a Signalling Pathway in Avian Cryptochrome
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Translations drive rotations in supercooled water
Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
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Commutativity screening builds compact ansatze for large-molecule embedding
Advancing Practical Quantum Embedding Simulations via Operator Commutativity Based State Preparation for Complex Chemical Systems
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NaOH roughening plus HDTMS coating yields 147-degree water repellency on titanium
Organosilane-functionalized hydrothermal-derived coatings on titanium alloys for hydrophobization and corrosion protection
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Nanodiamonds detect TEMPO radicals in liquid via T1 shortening
Towards Application of Nanodiamonds for in-situ Monitoring of Radicals in Liquid Phase Chemical Reactions
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Oracle-free split-operator method simulates nonadiabatic molecular dynamics
An Oracle-Free Quantum Algorithm for Nonadiabatic Quantum Molecular Dynamics
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Initial charge tunes attosecond electron dynamics
Tailoring Attosecond Charge Migration in Native Molecular Ions
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Disorder creates non-Gaussian vibrational states in cavity molecules
Disorder-induced non-Gaussian states in large ensembles of cavity-coupled molecules
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Density entropies miss static correlation in molecules
Shannon and R\'enyi entropies of molecular densities: insights into extensivity and the incomplete description of electron correlation
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Adaptive ansatz nears CASSCF accuracy on Rh-TiO2 surface model
State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)
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Ice binding creates UV vulnerability paradox for space thiocyanates
Ice as a Photochemical Shield: Adsorption Energetics and Spectroscopic Modulation of Interstellar Thiocyanates HCSCN and HCSCCH in TMC-1
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PZC shifts explain ORR density trends better than spin state
Spin State versus Potential of Zero Charge as Predictors of Density-Dependent Oxygen Reduction in M-N-C Electrocatalysts
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Stereochemistry splits autooxidation barriers by over 60 kcal/mol
A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization
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Bubble method computes solvation free energies from first principles
Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
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Quartic corrections resolve energy shifts in ordered dipolar phases
Effective theory of quantum phases in the dipolar planar rotor chain
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Localized orbitals match large basis accuracy with far fewer functions
Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations
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Simulations map distinct deactivation paths in TPP and TePP
Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles
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Docking-guided diffusion beats ACVR1 reference binding by 19%
KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans Progressiva
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Smaller LLM matches frontier models in drug design after RL post-training
Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design
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Ammonia unlocks nucleobases and fatty acids in Titan crater at 1% level
Prebiotic Chemistry Insights for Dragonfly II: Thermodynamic Favorability of Nucleobases, Ribose, and Fatty Acids in Selk Crater on Titan
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LLM agents run full XANES workflows from natural language
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis
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Kicker cavity splits beam for dual tunable infrared FELs
A two-color dual-oscillator infrared free-electron laser
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Cavity fields shift g-factors only in weak-SOC Jahn-Teller systems
Spin-cavity interactions in relativistic Jahn-Teller systems under strong light-matter coupling
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Geminal wavefunctions revive for strong correlation chemistry
Geminal wavefunction models in chemistry
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This paper evaluates tabular foundation models for predicting molecular properties via…
Tabular foundation models for in-context prediction of molecular properties
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The paper reports formation of a Bell-like entangled state between photoelectron and…
Entanglement and photoelectron holography in dissociative photoionization: molecular quantum eraser
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Neural net transfers CO2 corrections to improve CO spectra
Machine learning isotope shifts in molecular energy levels
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MR-GW recovers many-body satellites missed by standard GW
Multi-reference GW approximation for strongly correlated molecules
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This paper introduces reweighting estimators that use samples from unperturbed path…
Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density response
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Decane fills polymer voids to form host-guest co-amorphous structure
Host-guest co-amorphous structure revealed by the suppression of the first sharp diffraction peak in isotactic poly(4-methyl-1-pentene)
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Polariton pulses excite vibrations linearly and quadratically with intensity
Linear and nonlinear vibrational excitation driven by molecular polaritons
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Platinum grains dictate pre-designed twist angles in graphene
Facet-dependent Chemical Kinetics Governed Growth of Twisted Graphene Layers with Pre-designed Angles
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LJ parameters for TBP liquid cut total errors to 23%
Molecular Dynamics Force Field Genetic Optimization for Tri-n-butyl Phosphate Liquid
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Relativistic TDDFT matches experimental RIXS spectra for heavy elements
Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
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pCCD densities supply static embedding potentials for molecular fragments
Frozen density embedding with pCCD electron densities
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Polarized nDPD water models match TIP3P dielectric response
Highly coarse-grained polarisable water models for mesoscopic simulations
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Closed CRNs yield open chemostat thermodynamics in limits
Emergence of Open Chemical Reaction Network Thermodynamics within Closed Systems
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Electric fields at water surfaces ignore droplet size and pH
Interfacial Electric Fields in Water Nanodroplets are Weakly Dependent on Curvature and pH
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Hybrid optimizer cuts error in flame models by four orders
An efficient method based on the evolutionary center algorithm for optimizing chemical-diffusive models for flame acceleration and DDT
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AGP-CI extension boosts accuracy beyond LC-AGP for correlated electrons
Configuration interaction extension of AGP for incorporating inter-geminal correlations
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Kähler geometry gives first-order CASSCF excited-state method
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
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Partitioning scales quantum transport models to thousand-site networks
Scalable framework for quantum transport across large physical networks
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ML force field reproduces why CsI speeds water diffusion while NaCl slows it
Ion-Specific Anomalous Water Diffusion in Aqueous Electrolytes: A Machine-Learned Many-Body Force Field Study with MACE