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Theoretical and Computational Chemistry

Working Paper

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Sigbjørn Løland Bore, Hima Bindu Kolli, Toshihiro Kawakatsu, Giuseppe Milano, Michele Cascella

Version 1 posted 30 November 2018

553

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Materials Science

Working Paper

Dispersion State Phase Diagram of Citrate-Coated Metallic Nanoparticles in Saline Solutions

Sebastian Franco Ulloa, Giuseppina Tatulli, Sigbjørn Løland Bore, Mauro Moglianetti, Pier Paolo Pompa, Michele Cascella, Marco De Vivo

Version 1 posted 23 April 2020

503

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Physical Chemistry

Working Paper

Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

Manuel Carrer, Tatjana Skrbic, Sigbjørn Løland Bore, Giuseppe Milano, Michele Cascella, Achille Giacometti

Version 2 posted 03 July 2020

504

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Organometallic Chemistry

Working Paper

Organozinc reagents in solution: insights from ab initio molecular dynamics and X-ray absorption spectroscopy

Jordan RIO, Quentin PESSEMESSE, Michele CASCELLA, Pierre-Adrien PAYARD, Marie-Eve L. PERRIN

Version 3 posted 25 September 2024

166

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Theoretical and Computational Chemistry

Working Paper

Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

Manuel Carrer, Henrique Musseli Cezar, Sigbjørn Løland Bore, Morten Ledum, Michele Cascella

Version 3 posted 15 May 2024

307

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Physical Chemistry

Working Paper

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Samiran Sen, Henrique Musseli Cezar, Morten Ledum, Xinmeng Li, Michele Cascella

Version 3 posted 28 October 2024

168

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Biological and Medicinal Chemistry

Working Paper

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment

Hima Bindu Kolli, Antonio de Nicola, Sigbjørn Løland Bore, Ken Schäfer, Gregor Diezemann, Jürgen Gauss, Toshihiro Kawakatsu, Zhong-Yuan Lu, You-Liang Zhu, Giuseppe Milano, Michele Cascella

Version 1 posted 14 May 2018

607

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

Antonio De Nicola, Thereza A. Soares, Sigbjørn Løland Bore, G. J. Agur Sevink, Michele Cascella, Giuseppe Milano

Version 1 posted 29 November 2019

413

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Theoretical and Computational Chemistry

Working Paper

HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter

Morten Ledum, Samiran Sen, Xinmeng Li, Manuel Carrer, Yu Feng, Michele Cascella, Sigbjørn Løland Bore

Version 1 posted 21 December 2021

235

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1

Citations

Organometallic Chemistry

Working Paper

Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

Marinella de Giovanetti, Sondre Hilmar Hopen Eliasson, Abril Carolina Castro, Odile Eisenstein, Michele Cascella

Version 2 posted 19 June 2023

226

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Refine Search

15 results in Michele CASCELLA in Authors: Michele CASCELLA

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Dispersion State Phase Diagram of Citrate-Coated Metallic Nanoparticles in Saline Solutions

Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

Organozinc reagents in solution: insights from ab initio molecular dynamics and X-ray absorption spectroscopy

Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment

Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter

Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

15 results in Authors: Michele CASCELLA