Works matching IS 1432881X AND DT 2023 AND VI 142 AND IP 8
Results: 19
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03025-5
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Pair density functional theory for excited states of Coulomb systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03023-7
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A density functional theory study on aurantinidin.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03021-9
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Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03019-3
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CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03018-4
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Vibrational spectrum and randomness of water at the interface of a protein–DNA complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03017-5
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Salt bridge: key interaction between antipsychotics and receptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03016-6
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Transition metal-N<sub>2</sub>P<sub>2</sub> embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03015-7
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What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03014-8
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Influence of Lewis acids on the symmetric S<sub>N</sub>2 reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03013-9
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New computational tools for chemical kinetics: the Cathedral Package.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03012-w
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A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03010-y
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Excitation and ionization energies of unnatural nucleic acid bases: a computational approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03009-5
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Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of pKa.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03008-6
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Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03007-7
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Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03006-8
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Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03005-9
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Probing the sensitivity of ab initio multiple spawning to its parameters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03004-w
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Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03003-x
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