SLayerGen generates crystals invariant to any space or layer group via autoregressive lattice and Wyckoff sampling plus equivariant diffusion, achieving gains over bulk models on diperiodic materials after correcting a prior loss inconsistency for hexagonal groups.
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Effect of the damping function in disper- sion corrected density functional theory,
Tool reference. 83% of classified Pith citations use this work as a method, library, or software dependency, not as a substantive claim.
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UNVERDICTED 13representative citing papers
First epitaxial Na2KSb films grown and their (111) surface electronic structure mapped via ARPES and DFT, showing termination-dependent states preserved after Cs/Sb activation.
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
Polarization-resolved high-harmonic generation spectra in bilayer Td-WTe2 exhibit robust signatures of mirror-symmetry breaking from sliding ferroelectricity, enabling all-optical identification of the polarization state.
Natural LH2 complexes with 9-fold symmetry show lower quasistatic disorder than 6- and 12-fold analogues, with hydrogen bonding identified as the key stabilizer.
DFT and atomistic spin dynamics calculations predict that 1T-CrSI, 1H-CrSeI, and 1H-CrSI Janus monolayers are ferromagnets with perpendicular magnetic anisotropy and Curie temperatures of 210-410 K.
Infrared spectroscopy and DFT show a pressure-induced electronic phase transition at 7-8 GPa in NbIrTe4 and TaIrTe4, with reduced free carriers and a new low-energy phonon mode.
Thin CrSBr on gold shows ferromagnetic interlayer coupling stabilized by electron transfer from the substrate, confirmed by direct magnetic imaging and supported by DFT and spectroscopy.
The designed ternary liquid crystal mixture stabilizes a broad antiferroelectric SmC_A* phase, vitrifies the hexatic SmX_A* phase, and shows evidence of altered molecular organization between SmC* and SmC_A* phases based on X-ray, dielectric, and calorimetric data.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
Cooling rate controls whether 10OS5 forms glass or crystallizes into conformationally disordered Cr1/Cr2 phases whose cold-crystallization energy output can be tuned by thermal history.
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Ternary liquid crystalline mixture showing broad antiferroelectric smectic C$_A$* and glassy hexatic smectic X$_A$* phases
The designed ternary liquid crystal mixture stabilizes a broad antiferroelectric SmC_A* phase, vitrifies the hexatic SmX_A* phase, and shows evidence of altered molecular organization between SmC* and SmC_A* phases based on X-ray, dielectric, and calorimetric data.