Topic
Computational chemistry research, explained
12 open-access computational chemistry studies, each with a flashcard deck and a quiz.
- Halogen bonds are not purely electrostatic
Relativistic DFT shows halogen and hydrogen bonds share HOMO–LUMO covalency; halogen bonds have weaker electrostatics but stronger orbital mixing.
- DFT: graphene SACs break CO2 scaling relations
Single metal atoms in graphene vacancies are predicted to reduce CO2 to methanol or methane at milder limiting potentials than metal terraces by weakening *CO more than *CHO.
- Anion–π contacts are common in the PDB
A PDB-wide search finds anion–π interactions in most protein structures, with Asp/Glu carboxylates packing on aromatics and frequent cation–π partners opposite.
- Intramolecular vibrations relax a molecular magnet
CASSCF plus lattice dynamics on [(tpaPh)Fe]− show acoustic phonons are silent; intramolecular modes modulate D far more than rotations.
- Neural nets predict TM spin states and bonds
Graph-based ANNs trained on 2690 DFT geometries of Cr–Ni octahedral complexes predict spin splitting and metal–ligand distances without 3D coordinates.
- ML plus transition states predict SNAr barriers
A Gaussian-process model that includes SNAr transition-state features predicts experimental activation energies with 0.77 kcal mol−1 MAE, beating raw DFT.
- Defect hydroxides in UiO-66 shuttle protons
Simulations of missing-linker UiO-66 put charge-balancing OH on under-coordinated Zr and show those sites swap between hydroxide and water by rapid proton transfer with extra-framework water.
- Modelled peptides inhibit SARS-CoV-2 main protease
Simulations prefer a neutral His41/Cys145 dyad and guided four designed peptides that bind the Mpro dimer and inhibit substrate cleavage with IC50 values of 3–5 μM.
- Volcano plots for homogeneous Suzuki catalysts
Linear scaling of Suzuki intermediates yields volcano plots that place Ni/Pd/Pt near the top and coinage metals on the wrong slope.
- AIMD maps GFP's excited-state proton shuttle
TD-DFT AIMD and wavelet spectra show GFP ESPT is concerted once low-frequency chromophore modes planarize the H-bond wire.
- Hammett σ from composition predicts SN2 barriers
A data-enhanced Hammett model maps SN2 barrier heights across substituent and leaving-group space using additive σ values that depend only on group identity and distance to the reacting carbon.
- NN potentials map gold–water ORR paths
Equivariant neural-network potentials drive nanosecond metadynamics showing associative ORR on Au(100) in which *OOH is reduced to two *OH, with a ~0.3 eV barrier.