330 papers found
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The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from Deep Eutectic Solvents - an experimental and modelling study
Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study
Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach
Front Cover: Rationalising Supramolecular Hydrogelation of Bis‐Urea‐Based Gelators through a Multiscale Approach (ChemPlusChem 2/2020)
Improving the turn-inducing properties of the d-Pro-l-Pro template with an α-trifluoromethyl proline surrogate
Do Diradicals Behave Like Radicals?
Trifluoromethylated Proline Surrogates as Part of “Pro–Pro” Turn‐Inducing Templates
Special Collection: Computational Chemistry
Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones
Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers
Organocatalytic, Enantioselective Dichlorination of Unfunctionalized Alkenes
Organokatalytische, enantioselektive Dichlorierung unfunktionalisierter Alkene
Acceleration of Inverse Molecular Design by Using Predictive Techniques
Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrins
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
Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept
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