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Computational Chemistry Papers @compchem-papers.bsky.social · 34m

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

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

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

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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…

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

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

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

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

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

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

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

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

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

Qcombo: A Python Package for Automated Commutator Calculations of Quantum Many-Body Operators arxiv.org/abs/2603.24399

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

The role of the apical oxygen in cuprate high-temperature superconductors arxiv.org/abs/2601.16017

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

MyTm: An Automated Melting Temperature Calculation Toolkit arxiv.org/abs/2609.39686

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

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

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

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

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

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

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

${G}^{0}{W}^{0}$ implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks link.aps.org/doi/10.1103/47j8-8kll

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

Finite-temperature enhancement of magnetic interactions from first principles link.aps.org/doi/10.1103/fh3c-61jn

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

Enabling Domain-Specific Atomistic Models: A Machine Learning Potential for the Solid Acid Family arxiv.org/abs/2609.38531

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

Stress-based structure optimization for a range-separated hybrid van der Waals density functional arxiv.org/abs/2609.38478

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

Ab initio calculated diamagnetic and paramagnetic susceptibility of carbonate minerals arxiv.org/abs/2609.38451

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

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

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

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

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

Deep Learning GW Quasiparticle Hamiltonians for Many-Body Excited-State Electronic Structure at Scale arxiv.org/abs/2609.36962

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

Photoelectron and electron microscopy investigation of laboratory grown Mg-silicate space dust analogues arxiv.org/abs/2609.35925

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

How Thermodynamically Accessible are Quaternary Mixed-Metal Chalcohalides? arxiv.org/abs/2609.38125

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

Electronic Coupling and Charge-Transfer Landscape of Graphene on Ge(001)/Si(001): Multiscale Analysis Assisted by Machine Learning arxiv.org/abs/2609.37827

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

Nonrelativistic and Relativistic Contributions to Spin-Momentum Locking and Spin Photogalvanic Effect in an Altermagnetic Multiferroic arxiv.org/abs/2609.37763

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

Defect-controlled electrical and optical properties of CrN thin films: experiment and first-principles study arxiv.org/abs/2609.37075

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

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

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

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

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

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

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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…

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

Linear-Scaling Quantum Transport from Machine-Learning Density Functional Theory Hamiltonians arxiv.org/abs/2609.37058

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

Orbital-engineered px,y-kagome lattice in a halogen monolayer arxiv.org/abs/2609.36450

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

Linking Topological Medium Range Order and Density-Wave Coherence to Metallic Glass Ductility arxiv.org/abs/2609.36041

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

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

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

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

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns Model arxiv.org/abs/2609.27000

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

Quantifying Teleportation Overhead in Distributed Unitary Coupled-Cluster Ans\"atze arxiv.org/abs/2609.36266

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals arxiv.org/abs/2609.37571

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces arxiv.org/abs/2609.37166

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

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

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

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 · 30/09/2026

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

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Computational Chemistry Papers @compchem-papers.bsky.social · 30/09/2026

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 · 30/09/2026

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

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