about
The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration.Stable prenucleation mineral clusters are liquid-like ionic polymers.The photochemistry of rhenium(I) tricarbonyl N-heterocyclic carbene complexes.Enhanced deep-blue emission from Pt(II) complexes bound to 2-pyridyltetrazolate and an ortho-xylene-linked bis(NHC)cyclophane.Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes.Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation.Development of accurate force fields for the simulation of biomineralization.Exploring polymorphism: the case of benzene.The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction.Photophysical and photochemical trends in tricarbonyl rhenium(I) N-heterocyclic carbene complexes.Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions.Entropy Drives Calcium Carbonate Ion Association.Uncovering the Atomistic Mechanism for Calcite Step Growth.Negatively charged Ir(iii) cyclometalated complexes containing a chelating bis-tetrazolato ligand: synthesis, photophysics and the study of reactivity with electrophiles.N-heterocyclic carbenes as π*-acceptors in luminescent Re(I) triscarbonyl complexes.Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles".A Supramolecular Ice Growth Inhibitor.Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals.Self-assembling of zinc phthalocyanines on ZnO (1010) surface through multiple time scales.Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach.Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite.Topological defects and bulk melting of hexagonal ice.Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics.Water is the key to nonclassical nucleation of amorphous calcium carbonate.The Multiple Structures of VateritePLUMED: A portable plugin for free-energy calculations with molecular dynamicsA reactive force field for aqueous-calcium carbonate systemsBlue emitting C2-symmetrical dibenzothiazolyl substituted pyrrole, furan and thiopheneA Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous EnvironmentComputational Insight into Calcium–Sulfate Ion Pair FormationWhere Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite–Water InterfaceAnhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction StudyStructure and Dynamics of Water at Step Edges on the Calcite {101̅4} SurfaceThermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous SpeciationStructure of hydrated calcium carbonates: A first-principles studyInfluence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics studyProbing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman SpectroscopyExamining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Paolo Raiteri
@ast
Paolo Raiteri
@en
Paolo Raiteri
@es
Paolo Raiteri
@nl
Paolo Raiteri
@sl
type
label
Paolo Raiteri
@ast
Paolo Raiteri
@en
Paolo Raiteri
@es
Paolo Raiteri
@nl
Paolo Raiteri
@sl
prefLabel
Paolo Raiteri
@ast
Paolo Raiteri
@en
Paolo Raiteri
@es
Paolo Raiteri
@nl
Paolo Raiteri
@sl
P1053
E-1465-2011
P106
P1153
6602613407
P21
P31
P3829
P496
0000-0003-0692-0505