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Understanding non-covalent interactions in larger molecular complexes from first principles
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Anharmonic force fields and thermodynamic functions using density functional theory
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R12 methods in explicitly correlated molecular electronic structure theory
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Adsorption and diffusion of water on graphene from first principles
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Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
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Density functional theory is straying from the path toward the exact functional
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Synthesis, X-ray Crystal Structure, and Computational Characterization of Tetraphenylborate, 3-(5H-Dibenzo[a,d] cyclohepten-5-ylidene)-N, N-Dimethyl-1-propanamine
inferred← citeshttps://doi.org/10.3390/gels7030087openalex-snapshot
Computational Tools to Rationalize and Predict the Self-Assembly Behavior of Supramolecular Gels
inferred← citeshttps://doi.org/10.3390/ijms232415773openalex-snapshot
A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes
inferred← citeshttps://doi.org/10.3390/molecules26247479openalex-snapshot
DFT-D4 Insight into the Inclusion of Amphetamine and Methamphetamine in Cucurbit[7]uril: Energetic, Structural and Biosensing Properties
inferred← citeshttps://doi.org/10.3390/molecules27092963openalex-snapshot
External Electric Field Effect on the Strength of σ-Hole Interactions: A Theoretical Perspective in Like⋯Like Carbon-Containing Complexes
inferred← citeshttps://doi.org/10.3390/molecules27206935openalex-snapshot
Synthesis, Conformational Analysis and Evaluation of the 2-aryl-4-(4-bromo-2-hydroxyphenyl)benzo[1,5]thiazepines as Potential α-Glucosidase and/or α-Amylase Inhibitors
inferred← citeshttps://doi.org/10.35376/10324/52048openalex-snapshot
Molecular aggregation of thiols and alcohols: study of non-covalent interactions by microwave spectroscopy
inferred← citeshttps://doi.org/10.35376/10324/52894openalex-snapshot
Non-covalent interactions in thiol aggregates and nucleoside-amino acid binding models
inferred← citeshttps://doi.org/10.3847/1538-4357/accae8openalex-snapshot
Theoretical Water Binding Energy Distribution and Snowline in Protoplanetary Disks
inferred← citeshttps://doi.org/10.5463/thesis.635openalex-snapshot
The Strong Interaction Limit of the Møller-Plesset Adiabatic Connection
inferred← citeshttps://doi.org/10.70675/0fe60b5dzff0az4eb2zb044z37812959b81fopenalex-snapshot
Astrochemical reaction networks : bringing order to chaos
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