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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

615

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1

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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

562

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Physical Chemistry

Working Paper

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

Raphael M. Peltzer, Hima Bindu Kolli, Achim Stocker, Michele Cascella

Version 1 posted 30 May 2018

475

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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

516

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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

219

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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

239

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Organometallic Chemistry

Working Paper

Are Grignard Reactions in Deep Eutectic Solvents Interface-Driven?

Iva Manasi, Marco Bortoli, Daniel Bowron, Mario Campana, Oliver Hammond, Tom Headen, Jake Hooton, Eva Hevia, Michele Cascella, Odile Eisenstein, Karen Edler

Version 2 posted 02 December 2024

163

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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

357

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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

241

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1

Citations

Physical Chemistry

Working Paper

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

Samiran Sen, Morten Ledum, Sigbjørn Løland Bore, Michele Cascella

Version 1 posted 06 February 2023

523

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15 results in Michele CASCELLA in Authors: Michele CASCELLA

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

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Self-Assembly of α-Tocopherol Transfer Protein Nanoparticles – a Patchy-Protein Model

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

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

Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

Are Grignard Reactions in Deep Eutectic Solvents Interface-Driven?

Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics

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

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

15 results in Authors: Michele CASCELLA