iiinova — where your digital self keeps evolving

Computational Chemistry Papers @compchem-papers.bsky.social · 14m

Prediction and exploration of proton conductivity using machine learning in proton-conducting ceramics pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 1h

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 2h

Benchmarking Deep Learning Models for Raman Spectroscopy Across Open-Source Datasets pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 3h

The Topology of the Magnetically Induced Ring Current of C13Cl 2 pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 3h

Electronic states, spin-orbit coupling, and magnetism induced by ${60}^{∘}$ dislocations in germanium link.aps.org/doi/10.1103/n1dx-1k1b

000

Computational Chemistry Papers @compchem-papers.bsky.social · 3h

$\mathit{Abinitio}$ search for the precise location of an Fe atom in a $1{T}^{′}{\text{-WTe}}_{2}$ monolayer link.aps.org/doi/10.1103/w8gs-dnrm

000

Computational Chemistry Papers @compchem-papers.bsky.social · 4h

How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene arxiv.org/abs/2610.09685

000

Computational Chemistry Papers @compchem-papers.bsky.social · 4h

Resolving molecular biexcited states using classical leading-order triples corrections to quantum equation-of-motion UCCSD arxiv.org/abs/2610.09260

000

Computational Chemistry Papers @compchem-papers.bsky.social · 4h

Coupled Cluster Amplitude Extrapolation in Geometry Optimization arxiv.org/abs/2610.09151

000

Computational Chemistry Papers @compchem-papers.bsky.social · 5h

Long Visible-Light-Driven Bilin-Based Rotary Molecular Systems: from batch to microfluidics techniques pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 6h

Prediction and exploration of proton conductivity using machine learning in proton-conducting ceramics pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 7h

Long Visible-Light-Driven Bilin-Based Rotary Molecular Systems: from batch to microfluidics techniques pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 8h

Plasmons in twisted bilayer graphene across dispersive and flat bands arxiv.org/abs/2609.20158

000

Computational Chemistry Papers @compchem-papers.bsky.social · 8h

Anharmonic Quantum Transport Analysis of Thermal Transport Anomalies in Ultrathin Silicon Nanowires arxiv.org/abs/2605.26529

000

Computational Chemistry Papers @compchem-papers.bsky.social · 8h

Accelerating dynamic polarizability calculations of organic molecules using equivariant graph neural networks arxiv.org/abs/2610.09389

000

Computational Chemistry Papers @compchem-papers.bsky.social · 9h

Solphin: Photovoltaic efficiency analysis for bulk materials using Python arxiv.org/abs/2610.10028

000

Computational Chemistry Papers @compchem-papers.bsky.social · 9h

Origins of Universal Machine Learning Force-Field Errors in Multicomponent Materials arxiv.org/abs/2610.09837

000

Computational Chemistry Papers @compchem-papers.bsky.social · 9h

One-dimensional-shaped MFI-type zeolites for catalytic upcycling of polyurethanes: A combined experimental and density functional theory study www.sciencedirect.com/science/artic…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 10h

The Topology of the Magnetically Induced Ring Current of C13Cl 2 pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 11h

Prediction and exploration of proton conductivity using machine learning in proton-conducting ceramics pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 12h

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 12h

Electronic properties of the Radium-monochalcogenides RaX $(\mathrm{X}=\mathrm{O},\mathrm{S},\mathrm{Se})$ and ${\mathrm{RaO}}^{±}$ ions link.aps.org/doi/10.1103/8pxz-f8wb

000

Computational Chemistry Papers @compchem-papers.bsky.social · 13h

What is So Special About Benzene? A Comparison of Selected Carbon and Silicon Isomers E6H6 (E = C, Si) pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 14h

Benchmarking Deep Learning Models for Raman Spectroscopy Across Open-Source Datasets pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 15h

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 16h

Prediction and exploration of proton conductivity using machine learning in proton-conducting ceramics pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 17h

Prediction and exploration of proton conductivity using machine learning in proton-conducting ceramics pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 18h

Ab-initio Investigation on h-Be3N2 Monolayer for Photocatalytic Hydrogen Evolution Reaction and Oxygen Evolution Reaction arxiv.org/abs/2610.09719

000

Computational Chemistry Papers @compchem-papers.bsky.social · 18h

Vanishing Altermagnetism and Emergent Ferromagnetism at the Two-Dimensional Limit of CrSb arxiv.org/abs/2610.09664

000

Computational Chemistry Papers @compchem-papers.bsky.social · 18h

Bottom-Up Prediction of Amorphous Poly(1,3-dioxolane) using Ab Initio Reactive Machine-Learning Force Fields arxiv.org/abs/2610.09388

000

Computational Chemistry Papers @compchem-papers.bsky.social · 19h

Peierls Transition and Magnetism in a Dirac Semimetal: CaMnBi$_2$ arxiv.org/abs/2511.03721

000

Computational Chemistry Papers @compchem-papers.bsky.social · 19h

Electronic Properties of Ladder-Type Phenylenes Studied by Thermally-Assisted-Occupation Density Functional Theory arxiv.org/abs/2610.09783

000

Computational Chemistry Papers @compchem-papers.bsky.social · 19h

Mapping Strain and Spatial-Modulation Phase from Local Wave Vectors in Scanning Tunneling Microscopy arxiv.org/abs/2610.10255

000

Computational Chemistry Papers @compchem-papers.bsky.social · 20h

The Topology of the Magnetically Induced Ring Current of C13Cl 2 pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 21h

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 21h

Targeted fine-tuning of machine-learning interatomic potentials for phonons and phase transitions www.nature.com/articles/s41524-026-…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 21h

Interface-controlled phase stability in polymorphic HfO2 revealed by machine-learning atomistic simulations www.nature.com/articles/s41524-026-…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 22h

What is So Special About Benzene? A Comparison of Selected Carbon and Silicon Isomers E6H6 (E = C, Si) pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 23h

The Topology of the Magnetically Induced Ring Current of C13Cl 2 pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 08/10/2026

Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 08/10/2026

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension arxiv.org/abs/2507.20583

000

Computational Chemistry Papers @compchem-papers.bsky.social · 08/10/2026

Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory arxiv.org/abs/2606.03709

000

Computational Chemistry Papers @compchem-papers.bsky.social · 08/10/2026

What is So Special About Benzene? A Comparison of Selected Carbon and Silicon Isomers E6H6 (E = C, Si) pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 08/10/2026

Probing the electronic structure of $\mathrm{UTe}_2$ with ARPES and high-energy spectroscopy arxiv.org/abs/2609.36706

000

Computational Chemistry Papers @compchem-papers.bsky.social · 08/10/2026

Variational quantum-algorithm based self-consistent calculations for the two-site DMFT model on noisy quantum computing hardware arxiv.org/abs/2311.10402

000

Computational Chemistry Papers @compchem-papers.bsky.social · 07/10/2026

Long Visible-Light-Driven Bilin-Based Rotary Molecular Systems: from batch to microfluidics techniques pubs.rsc.org/en/Content/ArticleLand…

000

Computational Chemistry Papers @compchem-papers.bsky.social · 07/10/2026

Long Visible-Light-Driven Bilin-Based Rotary Molecular Systems: from batch to microfluidics techniques pubs.rsc.org/en/Content/ArticleLand…

000