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amily-of-hybrid-density-functionals/2026-03-17T12:46:41+01:00https://iqcc.udg.edu/publication/benchmark-study-on-the-smallest-bimolecular-nucleophilic-substitution-reaction-h%e2%88%92ch4-%e2%86%92ch4h%e2%88%92/2026-03-17T12:46:41+01:00https://iqcc.udg.edu/publication/nuclear-magnetic-resonance-shieldings-of-water-clusters-is-it-possible-to-reach-the-complete-basis-set-limit-by-extrapolation/2026-03-17T12:46:42+01:00https://iqcc.udg.edu/publication/a-change-in-the-oxidation-state-of-iron-scandium-is-not-innocent/2026-03-17T12:46:42+01:00https://iqcc.udg.edu/publication/intramolecular-halogen-halogen-bonds/2026-03-17T12:46:43+01:00https://iqcc.udg.edu/publication/computational-study-of-the-spin-state-energies-and-uv-visspectra-of-bis147-triazacyclononane-complexes-of-some-first-row-transition-metal-cations/2026-03-17T12:46:43+01:00https://iqcc.udg.edu/publication/spin-states-of-bioinorganic-systems-successes-and-pitfalls/2026-03-17T12:46:44+01:00https://iqcc.udg.edu/publication/synthesis-characterization-dft-calculations-and-biological-activity-of-derivatives-of-3-acetylpyridine-and-the-zincii-complex-with-the-condensation-product-of-3-acetylpyridine-and-semicarbazide/2026-03-17T12:46:45+01:00https://iqcc.udg.edu/publication/a-new-dft-functional-based-on-spin-states-and-sn2-barriers/2026-03-17T12:46:45+01:00https://iqcc.udg.edu/publication/chemical-bonding-in-supermolecular-flowers/2026-03-17T12:46:46+01:00https://iqcc.udg.edu/publication/solvent-effects-on-hydrogen-bonds-in-watson-crick-mismatched-and-modified-dna-base-pairs/2026-03-17T12:46:46+01:00https://iqcc.udg.edu/publication/ab-initioabsorption-spectrum-of-nio-combining-molecular-dynamics-with-the-embedded-cluster-approach-in-a-discrete-reaction-field/2026-03-17T12:46:47+01:00https://iqcc.udg.edu/publication/subtle-effects-control-the-polymerisation-mechanism-in-%ce%b1-diimine-iron-catalysts/2026-03-17T12:46:48+01:00https://iqcc.udg.edu/publication/selectivity-in-dna-replication-interplay-of-steric-shape-hydrogen-bonds-%cf%80-stacking-and-solvent-effects/2026-03-17T12:46:48+01:00https://iqcc.udg.edu/publication/is-the-pig-a-good-umami-sensing-model-for-humans-a-comparative-taste-receptor-study/2026-03-17T12:46:49+01:00https://iqcc.udg.edu/publication/atomic-radii-in-molecules-for-use-in-a-polarizable-force-field/2026-03-17T12:46:49+01:00https://iqcc.udg.edu/publication/the-minimum-polarizability-principle-for-spin-states/2026-03-17T12:46:55+01:00https://iqcc.udg.edu/publication/inter%e2%80%90-and-intramolecular-dispersion-interactions/2026-03-17T12:46:56+01:00https://iqcc.udg.edu/publication/nuclear-shieldings-with-the-ssb-d-functional/2026-03-17T12:46:57+01:00https://iqcc.udg.edu/publication/magnetizabilities-at-self-interaction-corrected-density-functional-theory-level/2026-03-17T12:46:58+01:00https://iqcc.udg.edu/publication/density-functional-calculations-of-e2-and-sn2-reactions-effects-of-the-choice-of-method-algorithm-and-numerical-accuracy/2026-03-17T12:46:59+01:00https://iqcc.udg.edu/publication/spin-state-corrected-gaussian-type-orbital-basis-sets/2026-03-17T12:47:00+01:00https://iqcc.udg.edu/publication/accurate-description-of-spin-states-and-its-implications-for-catalysis/2026-03-17T12:47:01+01:00https://iqcc.udg.edu/publication/differential-stabilization-of-adenine-quartets-by-anions-and-cations/2026-03-17T12:47:01+01:00https://iqcc.udg.edu/publication/adenine-versus-guanine-quartets-in-aqueous-solution-dispersion-corrected-dft-study-on-the-differences-in-%cf%80-stacking-and-hydrogen-bonding-behavior/2026-03-17T12:47:02+01:00https://iqcc.udg.edu/publication/spin-state-splittings-of-ironii-complexes-with-trispyrazolyl-ligands/2026-03-17T12:47:02+01:00https://iqcc.udg.edu/publication/the-minimum-polarizability-principle-for-spin-states-2/2026-03-17T12:47:03+01:00https://iqcc.udg.edu/publication/switching-between-optx-and-pbe-exchange-functionals/2026-03-17T12:47:04+01:00https://iqcc.udg.edu/publication/role-of-the-variable-active-site-residues-in-the-function-of-thioredoxin-family-oxidoreductases/2026-03-17T12:47:04+01:00https://iqcc.udg.edu/publication/rare-tautomers-of-1%e2%80%90methyluracil-and-1%e2%80%90methylthymine-tuning-relative-stabilities-through-coordination-to-ptii-complexes/2026-03-17T12:47:05+01:00https://iqcc.udg.edu/publication/stepwise-walden-inversion-in-nucleophilic-substitution-at-phosphorus/2026-03-17T12:47:05+01:00https://iqcc.udg.edu/publication/a-new-all-round-density-functional-based-on-spin-states-and-sn2-barriers/2026-03-17T12:47:06+01:00https://iqcc.udg.edu/publication/accurate-spin-state-energies-for-iron-complexes/2026-03-17T12:47:06+01:00https://iqcc.udg.edu/publication/importance-of-the-basis-set-for-the-spin-state-energetics-of-iron-complexes/2026-03-17T12:47:07+01:00https://iqcc.udg.edu/publication/quild-quantum%e2%80%90regions-interconnected-by-local-descriptions/2026-03-17T12:47:08+01:00https://iqcc.udg.edu/publication/mechanism-of-thioredoxin-catalyzed-disulfide-reduction-activation-of-the-buried-thiol-an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