Results 91 to 100 of about 2,578 (158)

Comparing Symmetry-Adapted Perturbation Theory to Intermolecular Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals. [PDF]

J Chem Theory Comput
Puthillathu N, Gray M, Herbert JM.
europepmc   +1 more source

How fluorine substituents strengthen aryl C-H bonds. [PDF]

Chem Sci
Santos Oliveira DA, Rodrigues Silva D, Braga AAC, Fonseca Guerra C, Perutz RN, Eisenstein O, Bickelhaupt FM.   +6 more
europepmc   +1 more source

Decoding Stability and Selectivity in Unnatural DNA Base Pairs with Spatially Separated Recognition Interfaces. [PDF]

J Org Chem
Bermejo A, Bofill JM, Poater J.
europepmc   +1 more source

Solution-Phase Energy Decomposition Analysis (SP-EDA): Theory and Applications. [PDF]

J Comput Chem
Paragi G, Fonseca Guerra C, Bickelhaupt FM.   +2 more
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Toward Expanded Genetic Alphabets: Insights into Functionalized Ds-Px Unnatural Base Pairs. [PDF]

ACS Phys Chem Au
Bermejo A, Bofill JM, Poater J.
europepmc   +1 more source

Multilevel DFT Response Theory. [PDF]

J Chem Theory Comput
Barlini A, Bloino J, Koch H, Giovannini T.   +3 more
europepmc   +1 more source

Understanding the Electronic Structure and Diels-Alder Reactivity of Nitrilium-Type <i>N</i>-Hetarynes. [PDF]

J Org Chem
González-Pinardo D, Fernández I.
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Bonding Nature of B2L2-SiR2 (L = NHC, Silylene; R = H, Cl): Metallomimetic, Silylene, or Diboryne? [PDF]

Inorg Chem
Zhang H, Ma R, Sun H, Song J, Duan Y, Mo Y.   +5 more
europepmc   +1 more source

Mechanistic elucidation of the uncatalyzed allylation of carbonyl compounds: a combined DFT and nudged elastic band study. [PDF]

J Mol Model
Da Silva WDAB, Da Silva JAB, Freitas JCR, Dias RP, Da Silva JCS.   +4 more
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A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry. [PDF]

Chem Sci
Just GH, Lefebvre C, Rajamani A, Khartabil H, Pilmé J, Éric Hénon.   +5 more
europepmc   +1 more source