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chemical-physics
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chemical-physics
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· documents ABOUT chemical-physics across the archive
517
Documents about chemical-physics
Documents about chemical-physics
Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
#652169
arXiv (All)
Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface
#674316
arXiv (OAI Expanded)
Quantum Dynamical and isotopic effects for Hydrogen isotopes scattering at W(110) surface
#677514
arXiv (All)
Chemically Resolved Topological Coordinates Link Structural Dynamics and Configurational Thermodynamics
#799716
arXiv (All)
Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-space
#808916
arXiv (OAI Expanded)
Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchange
#809670
arXiv (OAI Expanded)
Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-space
#818908
arXiv (All)
Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchange
#819666
arXiv (All)
AdaptNTK: Adaptive Uncertainty Quantification and Active Learning for Neural Network Potentials
#819932
arXiv (All)
Phase structure of magnetized quark matter at imaginary chemical potential
#821316
arXiv (All)
Liquid-liquid phase transitions in dipolar liquids. Insights into Supercooled Water
#920577
arXiv (OAI Expanded)
Liquid-liquid phase transitions in dipolar liquids. Insights into Supercooled Water
#924811
arXiv (All)
Activated Migration of Localized Ligand-Field Excitons in Atomically Thin CrCl3
#927348
arXiv (All)
Spectral singularities in the surface modes of a spherical gain medium
#954605
Koc University Digital Collections
Toward Machine Learning Enhancement of Accelerated Surface Hopping with Scaled Spin--Orbit Couplings
#973145
arXiv (All)
Performance of a minimally empirical local-hybrid density functional for molecular chemistry
#973764
arXiv (All)
Barrierless Water Dissociation on Rare-Earth Sesquioxide Surfaces from First Principles
#973931
arXiv (All)
Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating
#974022
arXiv (All)
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
#974354
arXiv (All)
Direct separation of intra- and inter-molecular contributions in pulse dipolar EPR experiments
#997110
arXiv (All)
Hydrodynamic memory in overdamped colloidal dynamics
#1011404
arXiv (All)
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
#1013555
arXiv (All)
On the Statistical Mechanics of Mass Accommodation at Liquid-Vapor Interfaces
#1014454
arXiv (All)
Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent Electrolytes
#1034319
arXiv (All)
Phonon chirality as an additive control of CISS: a symmetry-protected law
#1035164
arXiv (All)
XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species
#1037173
arXiv (All)
A quantum chemistry dataset containing S0-S1 conical-intersection structures of 259k molecules
#1048655
arXiv (All)
Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H$_2^+$/HD$^+$ Complexes
#1049153
arXiv (All)
Attosecond charge migration timescales are dominated by transition dipoles, not correlations
#1049354
arXiv (All)
Rachel: A general-purpose language model directs and revises retrosynthetic routes
#1051611
arXiv (All)
Reversed interfacial fractionation of carbonate and bicarbonate evidenced by X-ray photoemission spectroscopy
#614800
eScholarship
SAKE: Spectral Autodiff Kernel Expansion for Geometric Liouvillian Transport. A Differential-Geometric Framework for Response Transport in Quantum Dynamical Systems
#661442
arXiv (OAI Expanded)
SAKE: Spectral Autodiff Kernel Expansion for Geometric Liouvillian Transport. A Differential-Geometric Framework for Response Transport in Quantum Dynamical Systems
#662492
arXiv (All)
Non-Markovian Second-Order Quantum Master Equation and Its Markovian Limit: Electronic Energy Transfer in Model Photosynthetic Systems
#971599
arXiv (All)
Tailored coupled cluster method with sample-based quantum diagonalization: Application to titanium-based metallocene catalytic reactions for 1-hexene production
#1013714
arXiv (All)
The molecular chemistry of nanoscale organic matter in asteroid Ryugu
#141764
arXiv (OAI)
The Photochemical Birth of the Hydrated Electron in Liquid Water
#147153
arXiv (OAI)
On Using Machine-Learning Techniques to Predict Two-phase Flow Characteristics in Inclined Pipes
#280701
KFUPM ePrints
Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal Spectra
#609153
arXiv (OAI Expanded)
A Generative Deep Learning Workflow for Inverse Molecular Design of Fuels
#617316
arXiv (OAI Expanded)
A Generative Deep Learning Workflow for Inverse Molecular Design of Fuels
#617816
arXiv (All)
Optical Lineshape Models and the Generalized Einstein Relation between Absorption and Stimulated Emission
#664224
arXiv (OAI Expanded)
Optical Lineshape Models and the Generalized Einstein Relation between Absorption and Stimulated Emission
#665724
arXiv (All)
Limiting distribution of the chemical distance in high dimensional critical percolation
#789478
arXiv (OAI Expanded)
Limiting distribution of the chemical distance in high dimensional critical percolation
#793482
arXiv (All)
Size-Dependent Growth Rates Amplify Infinitesimal Asymmetry in Nanocrystals
#809619
arXiv (OAI Expanded)
Size-Dependent Growth Rates Amplify Infinitesimal Asymmetry in Nanocrystals
#819615
arXiv (All)
A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
#920899
arXiv (OAI Expanded)
Unraveling the PFAS helix: A statistical approach
#921082
arXiv (OAI Expanded)
A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
#925133
arXiv (All)
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