335 papers found
Refreshing results…
New Insights and Horizons from the Linear Response Function in Conceptual DFT
Towards the Design of Optically Active Thiophene S‐Oxides using Quantum Chemistry
Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties
Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory
Water distribution at the electrified interface of deep eutectic solvents
Correction: Water distribution at the electrified interface of deep eutectic solvents
Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept
Baird’s Rule in Substituted Fulvene Derivatives: An Information-Theoretic Study on Triplet-State Aromaticity and Antiaromaticity
Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length
Toward the Design of Bithermoelectric Switches
Atomistic Insight into the Electrochemical Double Layer of Choline Chloride–Urea Deep Eutectic Solvents: Clustered Interfacial Structuring
Trifluoromethylated proline surrogates as part of 'Pro-Pro' turn-inducing templates for the design of beta-hairpin mimetics
Towards a better understanding of the parameters determining the competition between bromine halogen bonding and hydrogen bonding: An FTIR spectroscopic study of the complexes between bromodifluoromethane and trimethylamine
Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids
Qualitative Insights into the Transport Properties of Hückel/Möbius (Anti)Aromatic Compounds: Application to Expanded Porphyrins
Solvent and Autocatalytic Effects on the Stabilisation of the σ-Complex during Electrophilic Aromatic Chlorination
Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60
Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes
Heavier Pnictinidene Gold(I) Complexes.
Trifluoromethylated proline surrogates as part of ‘Pro-Pro’ turn-inducingtemplates for the design of b -hairpin mimetics
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