Search Results - "Mohr, Stephan"

Metrics for measuring distances in configuration spaces by Sadeghi, Ali, Ghasemi, S Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A, Goedecker, Stefan

“…In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to…”
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Challenges in large scale quantum mechanical calculations by Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, Genovese, Luigi

“…During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of…”
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Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents by Acero, Pablo Navarro, Mohr, Stephan, Bernabei, Marco, Fernández, Carlos, Domínguez, Beatriz, Ewen, James P

“…The performance of organic friction modifiers (OFMs) depends on their ability to adsorb onto surfaces and form protective monolayers. Understanding the…”
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Extending the coherence of spin defects in hBN enables advanced qubit control and quantum sensing by Rizzato, Roberto, Schalk, Martin, Mohr, Stephan, Hermann, Jens C., Leibold, Joachim P., Bruckmaier, Fleming, Salvitti, Giovanna, Qian, Chenjiang, Ji, Peirui, Astakhov, Georgy V., Kentsch, Ulrich, Helm, Manfred, Stier, Andreas V., Finley, Jonathan J., Bucher, Dominik B.

“…Negatively-charged boron vacancy centers ( V B − ) in hexagonal Boron Nitride (hBN) are attracting increasing interest since they represent…”
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Linear scaling DFT calculations for large tungsten systems using an optimized local basis by Mohr, Stephan, Eixarch, Marc, Amsler, Maximilian, Mantsinen, Mervi J., Genovese, Luigi

“…•The code BigDFT allows to perform accurate DFT simulations for large metallic systems.•Calculations for Tungsten systems containing several thousand atoms…”
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Automatic Determination of Fiber-Length Distribution in Composite Material Using 3D CT Data by Teßmann, Matthias, Mohr, Stephan, Gayetskyy, Svitlana, Haßler, Ulf, Hanke, Randolf, Greiner, Günther

“…Determining fiber length distribution in fiber reinforced polymer components is a crucial step in quality assurance, since fiber length has a strong influence…”
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On the drivers of drug shortages: empirical evidence from Germany by Francas, David, Mohr, Stephan, Hoberg, Kai

“…PurposeDisruptions and shortages of drugs have become severe problems in recent years, which has triggered strong media and public interest in the topic…”
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Automatic Determination of Fiber-Length Distribution in Composite Material Using 3D CT Data by Teßmann, Matthias, Mohr, Stephan, Gayetskyy, Svitlana, Haßler, Ulf, Hanke, Randolf, Greiner, Günther

“…Determining fiber length distribution in fiber reinforced polymer components is a crucial step in quality assurance, since fiber length has a strong influence…”
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Enthalpy of dissociation of the mixed methane + propane sII hydrate along the three-phase equilibrium line by Mohr, Stephan, Pétuya, Rémi, Tsimpanogiannis, Ioannis N.

“…We present a detailed overview of the calculation of the enthalpy of dissociation of structure II pure propane or mixed methane + propane hydrates, focussing…”
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Full operator preconditioning and the accuracy of solving linear systems by Mohr, Stephan, Nakatsukasa, Yuji, Urzúa-Torres, Carolina

“…Abstract Unless special conditions apply, the attempt to solve ill-conditioned systems of linear equations with standard numerical methods leads to…”
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Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding by Dawson, William, Mohr, Stephan, Ratcliff, Laura E, Nakajima, Takahito, Genovese, Luigi

“…With the development of low order scaling methods for performing Kohn–Sham density functional theory, it is now possible to perform fully quantum mechanical…”
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Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library by Mohr, Stephan, Dawson, William, Wagner, Michael, Caliste, Damien, Nakajima, Takahito, Genovese, Luigi

“…We present CheSS, the “Chebyshev Sparse Solvers” library, which has been designed to solve typical problems arising in large-scale electronic structure…”
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Modeling Transformation Pathways of European Final Energy Consumption in the Transport and Buildings Sector Using Country Clustering by Engwerth, Veronika, Kigle, Stephan, Ruprecht, David, Mohr, Stephan, Guminski, Andrej

“…To mitigate greenhouse gas emissions in the European transport and buildings sector, it is imperative to transform their final energy consumption (FEC). This…”
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Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms by Schade, Robert, Kenter, Tobias, Elgabarty, Hossam, Lass, Michael, Schütt, Ole, Lazzaro, Alfio, Pabst, Hans, Mohr, Stephan, Hutter, Jürg, Kühne, Thomas D., Plessl, Christian

“…We push the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable…”
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The Emergent Yo-yo Movement of Nuclei Driven by Cytoskeletal Remodeling in Pseudo-synchronous Mitotic Cycles by Lv, Zhiyi, Rosenbaum, Jan, Mohr, Stephan, Zhang, Xiaozhu, Kong, Deqing, Preiß, Helen, Kruss, Sebastian, Alim, Karen, Aspelmeier, Timo, Großhans, Jörg

“…Many aspects in tissue morphogenesis are attributed to a collective behavior of the participating cells. Yet, the mechanism for emergence of dynamic tissue…”
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Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis by Mohr, Stephan, Masella, Michel, Ratcliff, Laura E, Genovese, Luigi

“…We present, within Kohn–Sham density functional theory calculations, a quantitative method to identify and assess the partitioning of a large…”
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Ranking the Efficiency of Gas Hydrate Anti-agglomerants through Molecular Dynamic Simulations by Mohr, Stephan, Hoevelmann, Felix, Wylde, Jonathan, Schelero, Natascha, Sarria, Juan, Purkayastha, Nirupam, Ward, Zachary, Navarro Acero, Pablo, Michalis, Vasileios K

“…Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles…”
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Unveiling the Zero-Phonon Line of the Boron Vacancy Center by Cavity-Enhanced Emission by Qian, Chenjiang, Villafañe, Viviana, Schalk, Martin, Astakhov, G. V., Kentsch, Ulrich, Helm, Manfred, Soubelet, Pedro, Wilson, Nathan P., Rizzato, Roberto, Mohr, Stephan, Holleitner, Alexander W., Bucher, Dominik B., Stier, Andreas V., Finley, Jonathan J.

“…Negatively charged boron vacancies (V B –) in hexagonal boron nitride (hBN) exhibit a broad emission spectrum due to strong electron–phonon coupling and…”
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Predicting the Glass Transition Temperature of Biopolymers via High-Throughput Molecular Dynamics Simulations and Machine Learning by Martí, Didac, Pétuya, Rémi, Bosoni, Emanuele, Dublanchet, Anne-Claude, Mohr, Stephan, Léonforte, Fabien

“…Nature has only provided us with a limited number of biobased and biodegradable building blocks. Therefore, the fine-tuning of the sustainable polymer…”
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High-throughput droplet PCR by Markey, Amelia L., Mohr, Stephan, Day, Philip J.R.

“…The polymerase chain reaction has facilitated the ready analysis of nucleic acids. A next challenge requires the development of means to unravel the complexity…”
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