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Verbundprojekt ThermAc - Aufklärung von Thermodynamik und Speziation von Actiniden bei höheren Temperaturen in Kombination mit Schätzmethoden, spektroskopischen und quantenchemischem Methoden; Teilvorhaben E: Quantum Mechanical Modeling of Hydroxo and Carbonato Complexes of Neptunium : Abschlussbericht : Projektlaufzeit 1.3.2015 bis 31.8.2019
Free accessTIBKAT | 2019| -
Toward a Reliable Energetics of Adsorption at Solvated Mineral Surfaces: A Computational Study of Uranyl(VI) on 2:1 Clay Minerals
American Chemical Society | 2016| -
Uranyl adsorption at solvated edge surfaces of 2 : 1 smectites. A density functional study
National licenceRoyal Society of Chemistry | 2015| -
Two hydrogen ligands on tetrairidium clusters: a relativistic density functional study
Online Contents | 2006| -
Density Functional Model Studies of Uranyl Adsorption on (001) Surfaces of Kaolinite
American Chemical Society | 2008| -
Single-Hydroxide Bridged Dimers of U and Np Actinyls: A Density Functional Study on Their Existence and Structure in Aqueous Solution
American Chemical Society | 2023| -
The DFT+Umol method and its application to the adsorption of CO on platinum model clusters
American Institute of Physics | 2014| -
Monolayer Nanoislands of Pt on Au and Cu: A First-Principles Computational Study
American Chemical Society | 2014| -
Relativistic density functional study of gold coated magnetic nickel clusters
Online Contents | 2001| -
Uranyl adsorption on solvated edge surfaces of pyrophyllite: a DFT model study
National licenceRoyal Society of Chemistry | 2012| -
Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential
American Chemical Society | 2013| -
Quantum mechanical modeling of the complexation of actinides by humic substances : Abschlussbericht für das Teilprojekt "Quantenmechanische Modellierung der Komplexierung von Actinoiden durch Huminstoffe" im Rahmen des Verbundprojektes "Migration von Actinoiden im System Ton, Huminstoff, Aquifer" ; Projektlaufzeit: Juli 2003 bis Juni 2006
TIBKAT | 2007| -
Density Functional Model Study of Uranyl Adsorption on the Solvated (001) Surface of Kaolinite
American Chemical Society | 2010| -
Uranyl monocarboxylates of aromatic acids: A density functional model study of uranyl humate complexation
National licenceRoyal Society of Chemistry | 2009| -
Quantum mechanical modeling of sorption of actinides on mineral surfaces and complexation with clay organics under conditions of deep geological repositories : Abschlussbericht für das Teilprojekt "Quantenmechanische Modellierung zur Sorption von Actiniden an Mineraloberflächen und Komplexierung mit Tonorganika unter Endlagerbedingungen" : im Rahmen des Verbundprojektes "Rückhaltung endlagerrelevanter Radionuklide im natürlichem Tongestein und in salinaren Systemen" : Projektlaufzeit Juli 2011 bis August 2015
TIBKAT | 2016|
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