Works matching IS 1432881X AND DT 2023 AND VI 142 AND IP 10
Results: 18
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03053-1
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Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03051-3
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Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03050-4
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N-methyl acetamide asymmetric vibrational activation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03049-x
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Perturbed reactivity descriptors in the two parabolas model of fractional electron number.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03048-y
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Something for nothing: improved solvation free energy prediction with Δ-learning.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03047-z
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Optimal clustering for quantum refinement of biomolecular structures: Q|R#4.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03046-0
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Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03045-1
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Microkinetic modelling in computational homogeneous catalysis and beyond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03044-2
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Reactivity of alloxydim herbicide: force and reaction electronic flux profiles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03042-4
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Yttrium decorated fullerene C<sub>30</sub> as potential hydrogen storage material: Perspectives from DFT simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03041-5
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Finishing (off) the Klopman–Salem model: the importance of density polarization energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03040-6
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Reaction mechanism of methyl trifluoroacetate (CH<sub>3</sub>TFA) with lithium polysulfides (Li<sub>2</sub>S<sub>6</sub>) in gas and solvent phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03039-z
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A computational study of two promising tweezers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03038-0
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Game of basis sets pinpointing charge transfer states: example for LiH.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03037-1
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On the aromaticity of substituted benzene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03032-6
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Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03029-1
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Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03011-x
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