121 papers found
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Computer-Aided Design of Organic Host Architectures for Selective Chemosensors
The hydration and complexation of copper (II): New insights from density functional theory and the COSMO solvation model
ChemInform Abstract: Two-Electron Three-Centered Bond in Side-On (η 2 ) Uranyl(V) Superoxo Complexes.
Hydration of Copper(II): New Insights from Density Functional Theory and the COSMO Solvation Model
ChemInform Abstract: Anion-Arene Adducts: C-H Hydrogen Bonding, Anion-π Interaction, and Carbon Bonding Motifs
Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
Two-Electron Three-Centered Bond in Side-On (η2) Uranyl(V) Superoxo Complexes
Anion–arene adducts: C–H hydrogen bonding, anion–π interaction, and carbon bonding motifs
pKaCalculations of Aliphatic Amines, Diamines, and Aminoamides via Density Functional Theory with a Poisson−Boltzmann Continuum Solvent Model
COMP 439-Development of the reaxFF water potential to describe reactions involving proton transfer in the aqueous phase
INOR 456-Structural criteria for the design of anion receptors: Interaction of anions with electron-deficient arenes
COMP 477-Complexation of copper (II) ion in aqueous solution: New insight from DFT and cosmo solvation model
COMP 11-ReaxFF simulations on reactive processes at the water/metal/metal oxide interface
Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Electron-Deficient Arenes
Conformational Preferences and Internal Rotation in Alkyl- and Phenyl-Substituted Thiourea Derivatives
De Novo Structure-Based Design of Bisurea Hosts for Tetrahedral Oxoanion Guests
Anion Coordination in Metal−Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups
Influence of Substituents on the Strength of Aryl C−H···Anion Hydrogen Bonds
Using the MMFF94 model to predict structures and energies for hydrogen-bonded urea–anion complexes
Are C−H Groups Significant Hydrogen Bonding Sites in Anion Receptors? Benzene Complexes with Cl-, NO3-, and ClO4-
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