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994 papers in physics.chem-ph · page 13
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Automatic differentiation optimizes atomic charges
opt-DDAP: Optimisable density-derived atomic point charges via automatic differentiation
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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
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Squeezed bath states suppress transmission at quantum saddles
Symplectic Constraints in Quantum Reaction Dynamics: Squeezed-State Suppression and Candidate Width Scales
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Aluminum critical point fixed at 6531-6576 K
Location of the liquid-vapor critical point in aluminum
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Hybrid platform cuts covalent drug barrier calculations to 1/20 cost
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
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Biasing bath modes induces finite-time reaction delays
Symplectic Constraints in Classical Reaction Dynamics: From Gromov's Camel to Reaction Rates
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Generative AI pipelines enable inverse design for inorganic compounds
Inverse Design of Inorganic Compounds with Generative AI
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Electric field tunes g-factors of RaOCH3 K-doublets
Electric field dependent g factors of RaOCH$_3$ molecule
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Intercalation turns birnessite into tunable magnetic semiconductors
How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
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Mirror enables 100% absorption in dense molecular films
Interference Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces
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Odors rely on unique molecular features
Heterogeneous Molecular Signatures of Human Odor Perception
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Signals replace wave functions as the foundation of quantum mechanics
After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective
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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
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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
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Triplet reference flips distort MRSF-TDDFT excited-state curves
Limitations of MRSF-TDDFT for Applications in Photochemistry
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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
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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
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Lab CO2 ices fail to match Europa JWST spectra
The Fate of Frozen Carbonated Water at Europa-like Conditions
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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
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Active learning yields largest CHNO explosives database
Active Learning for Generalizable Detonation Performance Prediction of Energetic Materials
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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
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BaSnF4 transforms at 10 GPa then again at 32 GPa
Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
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High-pressure anomaly signals local distortions in entropy fluorite oxides
Comparative high-pressure study on rare-earth entropy fluorite-type oxides
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GW hierarchy reduces dynamics to static self-energy matching qsGW
From Full Dynamic to Pure Static: A Family of $GW$-Based Approximations
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Crossing seam blocks singlet fission channel in H4
Crossing Seam Blockade
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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
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Odd viscosity creates persistent directional asymmetries in sphere electrophoresis
Linear odd electrophoresis of a sphere in a charged chiral active fluid
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ML framework embeds electric potential to predict forces and densities
Explicit Electric Potential-Embedded Machine Learning Framework: A Unified Description from Atomic to Electronic Scales
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Full density Hessian separates atomic and bond limits in meta-GGA
Self-consistent Hessian-level meta-generalized gradient approximation
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Scheme computes energy-dependent Hubbard parameters for TDDFT
Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
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Spin symmetry added to neural backflow wavefunctions
Spin-adapted neural network backflow for symmetry-preserving simulations of strongly correlated electrons
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Database supplies dissociation trajectories for 19,037 complexes
A Massively Scalable Ligand-Protein Dissociation Dynamic Database Derived from Atomistic Molecular Modelling
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Closed-form neural weights derived for Z_N cluster SPT states
Projector, Neural, and Tensor-Network Representations of $\mathbb{Z}_N$ Cluster and Dipolar-cluster SPT States
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Three-body terms raise accuracy of layered-material exfoliation energies
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
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Three-body terms improve DFT exfoliation energies for layered materials
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
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Three-body terms raise accuracy of layered-material exfoliation energies
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
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PLGA coating slows burst release from bredigite antibiotic scaffolds
Drug-delivery Ca-Mg silicate scaffolds encapsulated in PLGA
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Resorption rate outweighs drug release in microsphere biocompatibility
Competition of carrier bioresorption and drug release kinetics of vancomycin-loaded silicate macroporous microspheres to determine cell biocompatibility
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Energy variance minima guide coupled-cluster amplitudes
Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
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Core excitons in NaF decohere faster than 8 fs
Probing of Core Excitons in Solid NaF with Polarization-Selective Attosecond Time-Resolved Four-Wave Mixing Spectroscopy
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Iterative workflow assigns charges to 66,810 ligands
The BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands
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84 non-relativistic core IPs computed exactly at full CI
Reference Energies for Non-Relativistic Core Ionization Potentials
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Coincidence data maps pyridine ionization paths by H-atom position
Dissociative Single and Double Ionization of Pyridine
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Orbital-optimized DFT matches CO2 excited-state curves to 0.3 eV
Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations
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Koopman neural nets recover transition rates from molecular data
Effective Dynamics and Transition Pathways from Koopman-Inspired Neural Learning of Collective Variables
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ORION force field hits near-DFT accuracy at 215 times ReaxFF speed
ORION: Unifying Top-Down and Bottom-Up Chemical Space Sampling for a Universal Organic Force Field
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Energy difference method succeeds for core levels in molecules up to 40 atoms
Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
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RI-CC2 matches pyrazine's 26 fs excited-state decay
Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
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Phases in H2 ionization jump with final vibrational state
Two-colour coherent control of nuclear and electron dynamics in photoionization of molecular hydrogen with FEL pulses
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LAK meta-GGA nears QMC for silicon defect energies
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals