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8 results in Authors: Paolo Raiteri

Theoretical and Computational Chemistry

Working Paper

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Paolo Raiteri, Alicia Schuitemaker, Julian Gale

Version 2 posted 02 April 2020

954

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Physical Chemistry

Working Paper

Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

Paolo Raiteri, Peter Kraus, Julian Gale

Version 1 posted 01 September 2020

378

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Earth, Space, and Environmental Chemistry

Working Paper

Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal

Blake Armstrong, Alessandro Silvestri, Marco De La Pierre, Paolo Raiteri, Julian Gale

Version 2 posted 29 June 2023

242

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Theoretical and Computational Chemistry

Working Paper

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

Alessandro Silvestri, Evren Ataman, Akin Budi, Susan Stipp, Julian D Gale, Paolo Raiteri

Version 1 posted 13 September 2019

733

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Physical Chemistry

Working Paper

Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs

Blake Armstrong, Alessandro Silvestri, Raffaella Demichelis, Paolo Raiteri, Julian Gale

Version 2 posted 30 January 2023

249

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Materials Chemistry

Working Paper

Computational workflows for novel materials: Case study for lanthanide manganese perovskites

Peter Kraus, Paolo Raiteri, Julian D. Gale

Version 1 posted 04 January 2023

240

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Organometallic Chemistry

Working Paper

Synthesis and Photochemical Properties of Re(I) Tricarbonyl Complexes Bound to Thione and Thiazole-2-ylidene Ligands

Matthew Stout, Brian Skelton, Alexandre N. Sobolev, Paolo Raiteri, Massimiliano Massi, Peter Simpson

Version 1 posted 19 May 2020

426

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Physical Chemistry

Working Paper

The Calcite (104) Surface - Electrolyte Structure: A 3D Comparison of Surface X-Ray Diffraction and Simulations

Sander Brugman, Paolo Raiteri, Paolo Accordini, Frank Megens, Julian Gale, Elias Vlieg

Version 1 posted 12 May 2020

504

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8 results in Paolo Raiteri in Authors: Paolo Raiteri

Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics

Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface

Determining the Complete Stability of Calcite Kink Sites: Real vs Ideal

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects

Solubility-consistent force field simulations for aqueous metal carbonate systems using GPUs

Computational workflows for novel materials: Case study for lanthanide manganese perovskites

Synthesis and Photochemical Properties of Re(I) Tricarbonyl Complexes Bound to Thione and Thiazole-2-ylidene Ligands

The Calcite (104) Surface - Electrolyte Structure: A 3D Comparison of Surface X-Ray Diffraction and Simulations

8 results in Authors: Paolo Raiteri