archive
Every paper Pith has read. Search by title, abstract, or pith.
977 papers in physics.chem-ph · page 12
-
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
-
QumVQD solves excited-state chemistry on qumodes with 10-100x fewer gates
Excited-State Quantum Chemistry on Qumode-Based Processors via Variational Quantum Deflation
-
Lattice-switch Monte Carlo yields clathrate II-H coexistence pressures
Free energy differences and coexistence of clathrate structures II and H via lattice-switch Monte Carlo
-
Control method boosts accuracy of rare event calculations
Rare Event Analysis via Stochastic Optimal Control
-
EOM-fpCCSD outperforms EOM-CCSD on doubly excited states
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States
-
Relativistic CCSD polarizabilities now scale past 1400 basis functions
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
-
Two ML potentials agree on oxalate tunneling and vibrations
Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate
-
CO2 rotates in hydrates to disperse pressure effects unlike methane
Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and Properties
-
Challenge shows nonadiabatic dynamics predict cyclobutanone photochemistry
Perspective on a challenge: predicting the photochemistry of cyclobutanone
-
Fine-tuned model screens chromophore dynamics with under 100 geometries
Transferable excited-state dynamics enable screening of fluorescent protein chromophores
-
Bridging potential enables exact tunneling splittings at lower cost
Exact tunneling splittings from path-integral hybrid Monte Carlo with enveloping bridging potentials
-
Path-integral runs yield exact tunneling splittings for many rotational states at once
Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
-
Generative model plus genetic search cuts catalyst barrier by 30%
Hierarchical generative modeling for the design of multi-component systems
-
Velocity form guarantees origin-free HRS-OA hyperpolarizabilities
Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence Problem
-
Scrambling rate equals sum over orbits on saddle manifold
A Periodic Orbit Trace Formula for Quantum Scrambling: The Role of the Normally Hyperbolic Invariant Manifold
-
Two consecutive MD frames boost molecular force accuracy
Improving Molecular Force Fields with Minimal Temporal Information
-
Equivariant GNN predicts XANES spectra at 0.001 error
XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
-
TDDFT time-evolution locates UV plasmons in cluster continuum
Surface Plasmons in the Continuum
-
Shape correction to mobility vanishes in thin double layers
Shape-dependence of electrophoretic mobility
-
Correlation-entropy linearity holds only for select bond breaks
Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
-
Statistical noise overtakes ill-conditioning in quantum Krylov estimates
Tackling instabilities of quantum Krylov subspace methods: an analysis of the numerical and statistical errors
-
N-centered ensembles unify neutral and charged excitations in DFT
Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
-
Algorithm builds custom molecular cages by linking binding patterns
Computational Generation of Substrate-Specific Molecular Cages
-
Automatic differentiation optimizes atomic charges
opt-DDAP: Optimisable density-derived atomic point charges via automatic differentiation
-
Non-adjacent coherences align ISRS with wavepacket pump-probe models
Comparing and Contrasting Vibrational Wavepacket Dynamics and Impulsive Stimulating Raman Scattering Descriptions of Pump-Probe Spectroscopy: A Theoretical Study
-
Squeezed bath states suppress transmission at quantum saddles
Symplectic Constraints in Quantum Reaction Dynamics: Squeezed-State Suppression and Candidate Width Scales
-
Aluminum critical point fixed at 6531-6576 K
Location of the liquid-vapor critical point in aluminum
-
Hybrid platform cuts covalent drug barrier calculations to 1/20 cost
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
-
Biasing bath modes induces finite-time reaction delays
Symplectic Constraints in Classical Reaction Dynamics: From Gromov's Camel to Reaction Rates
-
Generative AI pipelines enable inverse design for inorganic compounds
Inverse Design of Inorganic Compounds with Generative AI
-
Electric field tunes g-factors of RaOCH3 K-doublets
Electric field dependent g factors of RaOCH$_3$ molecule
-
Intercalation turns birnessite into tunable magnetic semiconductors
How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
-
Mirror enables 100% absorption in dense molecular films
Interference Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces
-
Odors rely on unique molecular features
Heterogeneous Molecular Signatures of Human Odor Perception
-
Signals replace wave functions as the foundation of quantum mechanics
After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective
-
Teacher-student GNN hits chemical accuracy on water cluster energies
Transferable FB-GNN-MBE Framework for Potential Energy Surfaces: Data-Adaptive Transfer Learning in Deep Learned Many-Body Expansion Theory
-
Padé approximant yields compact formula for disk electrode currents
Integral-equation analysis of transient diffusion-limited currents at disk electrodes: Asymptotic expansion and compact approximation
-
Triplet reference flips distort MRSF-TDDFT excited-state curves
Limitations of MRSF-TDDFT for Applications in Photochemistry
-
Model forecasts NMC battery life from 0.8 to 14 years
Linking Calendar and Cycle Ageing in Lithium-Ion Batteries through Consistent Parameterisation of an Electrochemical-Thermal-Degradation Model
-
Zero-point motion disrupts vibronic structure in CCH+ ion
Experimental proof of strong $\Pi$-$\Sigma$ mixing in the Renner-Teller and Pseudo-Jahn-Teller affected CCH$^+$ ($^3\Pi$) ion
-
Lab CO2 ices fail to match Europa JWST spectra
The Fate of Frozen Carbonated Water at Europa-like Conditions
-
316plus retains 30% ductility at 20 K with hydrogen
Cryogenic hydrogen embrittlement of 316plus (EN 1.4420) stainless steel at 77 K and 20 K
-
Active learning yields largest CHNO explosives database
Active Learning for Generalizable Detonation Performance Prediction of Energetic Materials
-
Gamma distribution fits TADF decays in disordered films
Beyond the Static Approximation: Assessing the Impact of Conformational and Kinetic Broadening on the Description of TADF Emitters
-
BaSnF4 transforms at 10 GPa then again at 32 GPa
Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
-
High-pressure anomaly signals local distortions in entropy fluorite oxides
Comparative high-pressure study on rare-earth entropy fluorite-type oxides
-
GW hierarchy reduces dynamics to static self-energy matching qsGW
From Full Dynamic to Pure Static: A Family of $GW$-Based Approximations
-
Crossing seam blocks singlet fission channel in H4
Crossing Seam Blockade
-
Dataset gives DFT properties for 159k transition metal complexes
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
-
Odd viscosity creates persistent directional asymmetries in sphere electrophoresis
Linear odd electrophoresis of a sphere in a charged chiral active fluid