Search Results - "MOHR STEPHAN" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

by Ratcliff, Laura E, Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D'Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, Genovese, Luigi
Published in The Journal of chemical physics (21.05.2020)

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Metrics for measuring distances in configuration spaces

Metrics for measuring distances in configuration spaces

by Sadeghi, Ali, Ghasemi, S Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A, Goedecker, Stefan
Published in The Journal of chemical physics (14.11.2013)

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Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways

Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways

by Schaefer, Bastian, Mohr, Stephan, Amsler, Maximilian, Goedecker, Stefan
Published in The Journal of chemical physics (07.06.2014)

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Molecular Simulations of Surfactant Adsorption on Iron Oxide from Hydrocarbon Solvents

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
Published in Langmuir (21.12.2021)

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Extending the coherence of spin defects in hBN enables advanced qubit control and quantum sensing

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.
Published in Nature communications (22.08.2023)

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Daubechies wavelets for linear scaling density functional theory

Daubechies wavelets for linear scaling density functional theory

by Mohr, Stephan, Ratcliff, Laura E, Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, Goedecker, Stefan
Published in The Journal of chemical physics (28.05.2014)

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Fragment approach to constrained density functional theory calculations using Daubechies wavelets

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

by Ratcliff, Laura E, Genovese, Luigi, Mohr, Stephan, Deutsch, Thierry
Published in The Journal of chemical physics (21.06.2015)

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

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
Published in Nuclear materials and energy (01.05.2018)

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Journal Article Publication

Automatic Determination of Fiber-Length Distribution in Composite Material Using 3D CT Data

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
Published in EURASIP journal on advances in signal processing (01.01.2010)

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Precision milled flow-cells for chemiluminescence detection

Precision milled flow-cells for chemiluminescence detection

by MOHR, Stephan, TERRY, Jessica M, ADCOCK, Jacqui L, FIELDEN, Peter R, GODDARD, Nick J, BARNETT, Neil W, WOLCOTT, Duane K, FRANCIS, Paul S
Published in Analyst (London) (01.01.2009)

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On the drivers of drug shortages: empirical evidence from Germany

On the drivers of drug shortages: empirical evidence from Germany

by Francas, David, Mohr, Stephan, Hoberg, Kai
Published in International journal of operations & production management (12.10.2023)

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Journal Article

Automatic Determination of Fiber-Length Distribution in Composite Material Using 3D CT Data

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
Published in EURASIP journal on advances in signal processing (01.01.2010)

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

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

by Mohr, Stephan, Pétuya, Rémi, Tsimpanogiannis, Ioannis N.
Published in Molecular physics (02.05.2024)

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Journal Article

Efficient moves for global geometry optimization methods and their application to binary systems

Efficient moves for global geometry optimization methods and their application to binary systems

by Sicher, Michael, Mohr, Stephan, Goedecker, Stefan
Published in The Journal of chemical physics (28.01.2011)

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Accurate and efficient linear scaling DFT calculations with universal applicability

Accurate and efficient linear scaling DFT calculations with universal applicability

by Mohr, Stephan, Ratcliff, Laura E, Genovese, Luigi, Caliste, Damien, Boulanger, Paul, Goedecker, Stefan, Deutsch, Thierry
Published in Physical chemistry chemical physics : PCCP (01.01.2015)

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

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
Published in Journal of chemical theory and computation (12.05.2020)

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감압하에서 알룰로스의 결정화

감압하에서 알룰로스의 결정화

by MOHR STEPHAN, KOCH TIMO JOHANNES
Year of Publication 02.02.2023

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Patent

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

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
Published in Journal of chemical theory and computation (10.10.2017)

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Journal Article Publication

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

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
Published in Parallel computing (01.07.2022)

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The Emergent Yo-yo Movement of Nuclei Driven by Cytoskeletal Remodeling in Pseudo-synchronous Mitotic Cycles

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
Published in Current biology (06.07.2020)

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