DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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Toward reliable density func tional methods without adjustable parameters: The PBE0 model
12 Pith papers cite this work, alongside 18,875 external citations. Polarity classification is still indexing.
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MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
Crystal-field tensor rank in non-magnetic molecular solids sets selection rules for nuclear-spin conversion of embedded H2, demonstrated via IR spectra showing rank-dependent Delta-m channels in CO2, N2O, and NO2 hosts.
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.
Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
A finite-displacement phonon workflow for MOF-5 demonstrates that spurious imaginary modes can be eliminated by tighter force/grid convergence and careful cell/symmetry choice, with a residual soft A2g mode mapping to a shallow Fm-3 displacive minimum.
Orbital-optimized DFT is surveyed as a variational, state-specific alternative to TDDFT for balanced treatment of diverse molecular electronic excitations.
citing papers explorer
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Polaron Transport in TiO$_{2}$ from Machine Learning Molecular Dynamics
DeepPolaron ML-MD simulations show rutile electrons form Ti-localized polarons hopping along [001] with 39 meV barrier and 4.4e-2 cm2/Vs mobility, while anatase holes form O-localized polarons hopping to second neighbors with 139 meV barrier and 1.4e-3 cm2/Vs mobility.
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Reduction of finite-size effects for second-order M{\o}ller-Plesset perturbation theory with singularity subtraction
MP2SS reduces finite-size errors in periodic MP2 to millihartree accuracy at coarser k-point meshes for gapped systems via auxiliary function subtraction.
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Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal Storage
BN doping renders the planar-to-Dewar isomerization asymmetric via a B-C stabilized metastable intermediate whose transition state resembles an S0/S1 conical intersection, and targeted substitution red-shifts S1 while boosting oscillator strength and Dewar yield.
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Environment-imposed selection rules for nuclear-spin conversion of H$_2$ in molecular crystals
Crystal-field tensor rank in non-magnetic molecular solids sets selection rules for nuclear-spin conversion of embedded H2, demonstrated via IR spectra showing rank-dependent Delta-m channels in CO2, N2O, and NO2 hosts.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
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Tunable Flat Bands and magnetism in Triangulene-based Superatomic Graphene
Experimental synthesis of phosphorus-doped triangulene superatomic graphene exhibiting tunable flat bands and half-metallic magnetism via oxygen functionalization.
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Acenaphthene Derivatives as Signatures of C$_{11}$H$_9^+$ Reactivity with Methylated Naphthalenes
Experiments identify acenaphthene derivatives from C11H9+ reactivity with methylated naphthalenes and link them to efficient formation of acenaphthylene-like species in cold clouds.
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Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
New gas-phase measurements of C 1s binding energies in anthrone agree with ΔSCF calculations, and a benchmark of 44 core levels in molecules with 10-40 atoms yields a mean absolute error of 0.19 eV.
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A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
A finite-displacement phonon workflow for MOF-5 demonstrates that spurious imaginary modes can be eliminated by tighter force/grid convergence and careful cell/symmetry choice, with a residual soft A2g mode mapping to a shallow Fm-3 displacive minimum.
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Orbital-optimized density functional calculations of excited electronic states: Recent advances and perspectives
Orbital-optimized DFT is surveyed as a variational, state-specific alternative to TDDFT for balanced treatment of diverse molecular electronic excitations.
- Determination of Density Functional Tight Binding Models for Cerium-containing Materials