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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
Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization
#611192
arXiv (OAI Expanded)
Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons
#612661
arXiv (All)
Spin Polarization and Dispersion Effects in Emergence of Roaming Transition State for Nitrobenzene Isomerization
#612669
arXiv (All)
Unravelling carbene moiety role in the N-heterocyclic carbene-phosphinidenes coordination chemistry: bonding and reactivity in gold chemistry
#622790
arXiv (OAI Expanded)
Unravelling carbene moiety role in the N-heterocyclic carbene-phosphinidenes coordination chemistry: bonding and reactivity in gold chemistry
#625063
arXiv (All)
A differentiable photon-by-photon likelihood for continuous free-energy landscapes and diffusion coefficients from single-molecule FRET
#661187
arXiv (OAI Expanded)
A differentiable photon-by-photon likelihood for continuous free-energy landscapes and diffusion coefficients from single-molecule FRET
#662237
arXiv (All)
Acep$K_{\rm a}$: Thermodynamics-Informed p$K_{\rm a}$ Prediction and Protonation-State Generation in PlayMolecule AI
#797416
arXiv (OAI Expanded)
Acep$K_{\rm a}$: Thermodynamics-Informed p$K_{\rm a}$ Prediction and Protonation-State Generation in PlayMolecule AI
#798830
arXiv (All)
Mode-Specific Dynamics of $\text{CO}_2$ Hydrogenation on Copper: The Hidden Role of Molecular Rotation
#808666
arXiv (OAI Expanded)
Mode-Specific Dynamics of $\text{CO}_2$ Hydrogenation on Copper: The Hidden Role of Molecular Rotation
#818658
arXiv (All)
Collisional excitation of cyclopentadiene by helium. A complete set of rate coefficients and astrophysical applications
#821263
arXiv (All)
Prototype-guided transfer of sparse literature knowledge for electrolyte additive discovery
#822602
arXiv (All)
Mechanistic Framework for Multicomponent Nanoparticle Assembly: Predicting RNA-lipid and PEI-DNA nanoparticle assembly
#926878
arXiv (All)
Quantum-metric contribution to the pair mass in spin-orbit-coupled Fermi superfluids
#955281
Koc University Digital Collections
Coupled structural and electronic evolution under pressure in CuIr2Se4, CuRh2S4, and CuRh2Se4
#975166
arXiv (All)
Simulation-Supervised Foundation Models for Retention Time Prediction in High-Performance Liquid Chromatography beyond Experimental Data Coverage
#984447
arXiv (All)
MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials
#985755
arXiv (All)
ThermoLIB -- A Python Library for Constructing and Post-Processing Free Energy Surfaces to Extract Thermodynamic and Kinetic Properties
#1012112
arXiv (All)
Attosecond Charge Migration Induced by Core-Level Ionization: A Relativistic Real-Time Time-Dependent Density Functional Theory Perspective
#1012614
arXiv (All)
Atomic-scale structure of static screening in noble-metal nanoparticles from clusters to the conductor limit
#1012945
arXiv (All)
Spectroscopy of deprotonated anions of cold chlorophyll pigments, an approach to their photosynthetic properties
#1012951
arXiv (All)
Uncertainty quantification design principles for machine learning interatomic potentials: lessons learned from hierarchical Bayesian inference
#1014438
arXiv (All)
Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
#1014730
arXiv (All)
Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach
#1048635
arXiv (All)
From Heuristics to Machine Learning: The Performance Ceiling for Single-Ion Magnets and Its Electronic Origin
#1050224
arXiv (All)
Statistical Fluctuations as Primordial Correlators in the CMB: Finite Chemical Potential Thermodynamics
#1051390
arXiv (All)
Unveiling the three-dimensional melting fraction of SiC nano-enhanced paraffin wax PCM in Li-ion battery pack cooling plates
#428831
Universiti Putra Malaysia Institutional Repository
A new satellite of manganese revealed by extended-range high-energy-resolution fluorescence detection
#1038754
Figshare
Rational Design of Metal Oxide/g-C₃N₄ Composites via Mechanochemical Synthesis for Removal of Hazardous Dyes in Wastewater
#193279
KFUPM ePrints
Theoretical study of structural and electronic properties of H-silsesquioxanes
#463893
Digital Commons @ Michigan Tech
Probing of Core Excitons in Solid NaF with Polarization-Selective Attosecond Time-Resolved Four-Wave Mixing Spectroscopy
#609902
arXiv (All)
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
#614221
arXiv (OAI Expanded)
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
#615188
arXiv (All)
Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
#617607
arXiv (OAI Expanded)
Resolving Finite-Size Errors in EOM-CCSD Band Gaps of Solids with Interacting-Bath Dynamical Embedding Theory
#618107
arXiv (All)
Nonadiabatic Dynamics near Multiple Light-Induced Conical Intersections under Bichromatic Driving: Quantum Wave-Packet Dynamics versus Floquet Surface Hopping
#618956
arXiv (OAI Expanded)
Nonadiabatic Dynamics near Multiple Light-Induced Conical Intersections under Bichromatic Driving: Quantum Wave-Packet Dynamics versus Floquet Surface Hopping
#620635
arXiv (All)
Rotation modified QCD equation of state across crossover at finite chemical potential
#622794
arXiv (OAI Expanded)
Rotation modified QCD equation of state across crossover at finite chemical potential
#625067
arXiv (All)
A unified gas-kinetic wave-particle method for multiscale gas-mixture flow with an elementary chemical reaction
#797672
arXiv (OAI Expanded)
A unified gas-kinetic wave-particle method for multiscale gas-mixture flow with an elementary chemical reaction
#799095
arXiv (All)
Optimizing diffusion-limited transport, with applications to electrochemical systems
#820853
arXiv (All)
Chemical investigations of isotope separation on line target units for carbon and nitrogen beams
#965948
CERN CDS
Derivation of the Sample-Size Scaling of TWO-NN Intrinsic-Dimension Estimates from Molecular Dynamics Trajectories
#971572
arXiv (All)
Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N$_2$
#986305
arXiv (All)
Examining Convergence of Cluster Perturbation Theory and Cluster Coupled Cluster for J1-J2 Heisenberg Spin Lattices
#986406
arXiv (All)
A theoretical and experimental assessment of adiabatic losses in force-gradient-detected magnetic resonance of nitroxide spin labels
#1011063
arXiv (All)
Hybrid Artificial Neural Network-Genetic Algorithm Technique for Modeling and Optimization of Plasma Reactor
#1015181
Diponegoro University | Institutional Repository (UNDIP-IR)
Adsorption of Phosgene Gas on Pristine and Noble Metal-Doped B12N12 Nanocages: Insights from Density Functional Theory
#1036070
arXiv (All)
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