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All papers authored by Stephan Mohr

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2024 Didac Martí, Rémi Pétuya

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, Emanuele Bosoni

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, Anne-Claude Dublanchet, Stephan Mohr

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, Fabien Léonforte

Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning

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2023 Stephan Mohr

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, Rémi Pétuya

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, Ioannis N. Tsimpanogiannis

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Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line

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Rémi Pétuya

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, Abhishek Punase, Emanuele Bosoni

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, Antonio Pedro de Oliveira Filho, Juan Sarria, Nirupam Purkayastha, Jonathan J. Wylde, Stephan Mohr

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Molecular Dynamics Simulations of Asphaltene Aggregation: Machine-Learning Identification of Representative Molecules, Molecular Polydispersity, and Inhibitor Performance

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2022 Stephan Mohr

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, Rémi Pétuya

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, Juan Sarria, Nirupam Purkayastha, Scot Bodnar, Jonathan Wylde, Ioannis N. Tsimpanogiannis

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Assessing the effect of a liquid water layer on the adsorption of hydrate anti-agglomerants using molecular simulations

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Robert Schade

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, Tobias Kenter

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, Hossam Elgabarty, Michael Lass

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, Ole Schütt, Alfio Lazzaro, Hans Pabst, Stephan Mohr

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, Jürg Hutter, Thomas D. Kühne

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, Christian Plessl

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Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms

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2021 Pablo Navarro Acero

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, Stephan Mohr

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, Marco Bernabei, Carlos Fernández, Beatriz Domínguez, James P. Ewen

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Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents

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Stephan Mohr

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, Felix Hoevelmann, Jonathan Wylde, Natascha Schelero, Juan Sarria, Nirupam Purkayastha, Zachary Ward, Pablo Navarro Acero, Vasileios K. Michalis

Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations

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Stephan Mohr

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, Rémi Pétuya

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, Jonathan Wylde, Juan Sarria, Nirupam Purkayastha, Zachary Ward, Scot Bodnar, Ioannis N. Tsimpanogiannis

Size dependence of the dissociation process of spherical hydrate particles via microsecond molecular dynamics simulations

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2020 Micael J. T. Oliveira

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, Yann Pouillon

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, Emilio Artacho

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, Damien Caliste

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, Fabiano Corsetti

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, Stefano de Gironcoli

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, Alin M. Elena

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, Alberto García

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, Víctor M. García-Suárez

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, Luigi Genovese

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, William P. Huhn

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, Sebastian Kokott

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and 22 other authors

The CECAM electronic structure library and the modular software development paradigm

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Alberto García

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, Arsalan Akhtar

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, Emilio Artacho

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, Emanuele Bosoni

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, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández and 21 other authors

Siesta: Recent developments and applications

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This paper was not found in any repository, but could be made available legally by the author.

William Dawson

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, Stephan Mohr

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, Laura E. Ratcliff

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, Takahito Nakajima

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, Luigi Genovese

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

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2018 Stephan Mohr

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, Marc Eixarch, Maximilian Amsler, Mervi J. Mantsinen, Luigi Genovese

Linear scaling DFT calculations for large tungsten systems using an optimized local basis

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2017 Stephan Mohr

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, William Dawson, Michael Wagner, Damien Caliste, Takahito Nakajima, Luigi Genovese

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

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2016 Stephan Mohr

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, Michel Masella, Laura E. Ratcliff, Luigi Genovese

Complexity reduction in Large Quantum Systems: Fragment identification and Population Analysis via a local optimized minimal basis

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Laura E. Ratcliff, Stephan Mohr

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, Georg Huhs, Thierry Deutsch, Michel Masella, Luigi Genovese

Challenges in large scale quantum mechanical calculations

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2015 Laura E. Ratcliff, Luigi Genovese, Stephan Mohr

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, Thierry Deutsch

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Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies Wavelets

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Stephan Mohr

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, Laura Elizabeth Ratcliff, Luigi Genovese

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, Damien Caliste, Paul Boulanger, Stefan Goedecker, Thierry Deutsch

Accurate and efficient linear scaling DFT calculations with universal applicability

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