• Publications
  • Influence
Predicting stability constants for uranyl complexes using density functional theory.
The ability to predict the equilibrium constants for the formation of 1:1 uranyl/ligand complexes (log K1 values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity in UO2(2+) complexes with 18 donor ligands.
Expanding Ripeness Beyond Push and Pull: The Relevance of Mutually Enticing Opportunities (MEOs)
  • S. Vuković
  • Political Science
  • 6 December 2021
Abstract Building on the existing notions of ‘push and pull’ in ripeness theory—the perceptions of a Mutually Hurting Stalemate (MHS) and of a Way Out (WO)—this article aims to explore a less
How amidoximate binds the uranyl cation.
This study identifies how the amidoximate anion, AO, interacts with the uranyl cation, UO(2)(2+) and establishes the η(2) motif to be the most stable form.
Fluorescence Enhancement of Chromophores Close to Metal Nanoparticles. Optimal Setup Revealed by the Polarizable Continuum Model
A direct estimate of changes in the radiative and nonradiative decay rates of a chromophore near metal nanoparticles is obtained using a quantum mechanical description coupled to the polarizable
De novo structure-based design of bis-amidoxime uranophiles.
This paper presents a computational approach to the deliberate design of host architectures that recognize and bind specific guests that is interfaced with molecular mechanics software, PCModel, providing a tool for generating and screening millions of potential structures.
Quantitative metrics for drug-target ligandability.
Coping with Complexity: Analyzing Cooperation and Coordination in Multiparty Mediation Processes
Abstract Crucial challenges for multiparty mediation processes include the achievement of adequate cooperation among the mediators and consequent coordination of their activities in the mediation
Mediating Closure: Driving toward a MEO
Intramolecular competition in the photodissociation of C(3)D(3) radicals at 248 and 193 nm.
The results probe the extent of propargyl and propynyl isomerization prior to dissociation at 248 and 193 nm and deliver a comprehensive picture of all ongoing molecular dynamics.