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List of works by Laura Gagliardi

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Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

scientific article
The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

article by Per Åke Malmqvist et al published 28 May 2008 in Journal of Chemical Physics
The Ru-Hbpp water oxidation catalyst

scientific article
Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites

scientific article published on 18 May 2014
On the mechanism of the cis-trans isomerization in the lowest electronic states of azobenzene: S0, S1, and T1.

scientific article published in March 2004
Local properties of quantum chemical systems: the LoProp approach

scientific article
Reaching the maximum multiplicity of the covalent chemical bond

scientific article
Ab initio carbon capture in open-site metal-organic frameworks

scientific article published on 19 August 2012
Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

scientific article
Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

article
The coordination of uranyl in water: a combined quantum chemical and molecular simulation study

scientific article
The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

article
A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]:trans-Bent versus Linear Geometry

scientific article (publication date: 2 June 2006)
Catalytic silylation of dinitrogen with a dicobalt complex

scientific article
Metal-organic framework nodes as nearly ideal supports for molecular catalysts: NU-1000- and UiO-66-supported iridium complexes

scientific article
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks

article
Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000.

scientific article published on 15 October 2014
Copper(I)-alpha-ketocarboxylate complexes: characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes

scientific article published on 25 October 2007
Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactions

scientific article published in January 2009
The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited

scholarly article by Xavier Sala et al published 6 September 2010 in Angewandte Chemie International Edition
Harnessing redox activity for the formation of uranium tris(imido) compounds

scientific article published on 27 July 2014
Multiconfigurational quantum chemical methods for molecular systems containing actinides

scientific article published on 18 January 2007
Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

article by Laura Vigara et al published 2012 in Chemical Science
Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

scientific article published on 2 February 2016
Self-sorting chiral subcomponent rearrangement during crystallization

scientific article published on 26 June 2007
Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄.

scientific article published on 30 December 2013
Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

scientific article published on 18 July 2014
Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

article by Mehmed Z. Ertem et al published 2012 in Chemical Science
Are Zr6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

scientific article published on 01 August 2014
Systematic variation of metal-metal bond order in metal-chromium complexes

scientific article
Multiconfiguration Pair-Density Functional Theory

scientific article published in September 2014
Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure During Guest Binding

scientific article published on 28 October 2014
Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity

scientific article
Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models

article
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2.

scientific article published on 5 July 2013
Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

scientific article
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

scientific article
An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

scientific article
Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc).

scientific article
Unusual structure, bonding and properties in a californium borate

scientific article published on 23 March 2014
Electronic Structure of Oxidized Complexes Derived fromcis-[RuII(bpy)2(H2O)2]2+and Its Photoisomerization Mechanism

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

scientific article published on 8 December 2010
Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000.

scientific article published on 28 October 2016
On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds

scientific article published in June 2010
Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

scientific article published on 6 November 2013
Reaching the Maximum Multiplicity of the Covalent Chemical Bond

article by Björn O. Roos et al published 19 February 2007 in Angewandte Chemie
On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds

DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: how theory can help when X-ray analysis is inadequate

scientific article

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