329 papers found
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A sustainable way of recycling polyamides: dissolution and ammonolysis of polyamides to diamines and diamides using ammonia and biosourced glycerol
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Conceptual and Computational DFT‐based In Silico Fragmentation Method for the Identification of Metabolite Mass Spectra
Extending conceptual DFT to include additional variables: oriented external electric field
Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.
Synthesis and Reactivity of Spirocarbocycles as Scaffolds for Nucleoside Analogues
Mechanochemically triggered topology changes in expanded porphyrins
Alkaline Earth Metals Activate N 2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study
Tribute to Paul Geerlings
Stereoselective Reductions of 3-Substituted Cyclobutanones: a Comparison Between Experiment and Theory
How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective
Can Water be an Additive? - Towards the Understanding of the Water Content Effect on Ni and Cr Electrodeposition from Choline Chloride-Based Deep Eutectic Solvent
New Insight into Electrochemical Nucleation and Growth of Metal Nanoparticles through Multiscale Approach
Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses
Performance of Electronic Structure Methods for the Description of Hückel–Möbius Interconversions in Extended π-Systems
Diferulate: A highly effective electron donor
Conceptual density functional theory: status, prospects, issues
Molecular dynamics based descriptors for predicting supramolecular gelation
The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations
The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from Deep Eutectic Solvents - an experimental and modelling study
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