„thermodynamic integration“

Suchergebnisse

1.000+ Treffer

• Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration
  Huang, Jinfeng ; Zhu, Yali ; Sun, Bin ; Yao, Yuan ; Liu, Junjun
• Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG‐MD) of Taxol in Worm‐Like PEG‐PCL Micelles
  Loverde, Sharon M. ; Klein, Michael L. ; Discher, Dennis E.
• An adaptive scheduling scheme for calculating Bayes factors with thermodynamic integration using Simpson’s rule
  Hug, Sabine ; Schwarzfischer, Michael ; Hasenauer, Jan ; Marr, Carsten ; Theis, Fabian J.
• Generating Excess Protons in Microsolvated Acid Clusters under Ambient Conditions: An Issue of Configurational Entropy versus Internal Energy
  Pérez de Tudela Ortega, Ricardo ; Marx, Dominik
• Combined Simulation and Mutation Studies to Elucidate Selectivity of Unsubstituted Amphetamine‐like Cathinones at the Dopamine Transporter
  Seddik, Amir ; Geerke, Daan P. ; Stockner, Thomas ; Holy, Marion ; Kudlacek, Oliver ; Cozzi, Nicholas V. ; Ruoho, Arnold E. ; Sitte, Harald H. ; Ecker, Gerhard F.
• BIM integration in prefabricated additive construction projects, case study
  Henao-Rios, Laura M. ; Orobio, Armando ; Campaña, Wilmer
• Integration of aqueous (micellar) two-phase systems on the proteins separation
  Vicente, Filipa A. ; Santos, João H. P. M. ; Pereira, Inês M. M. ; Gonçalves, Cátia V. M. ; Dias, Ana C. R. V. ; Coutinho, João A. P. ; Ventura, Sónia P. M.
• Thermodynamically consistent space-time discretization of non-isothermal mechanical systems in the framework of GENERIC
  Schiebl, Mark Georg ; Betsch, P. 2021 KIT Scientific Publishing
• Quantifying topological transformation in lipid self-assemblies – Free-Energy Calculations in Complex Systems
  Endter, Laura Josefine 2021 Niedersächsische Staats- und Universitätsbibliothek Göttingen
• Integration of natural organic-based materials for building thermal insulation
  Ketfi, Omar ; Abdi, Hamid ; Brahimi, Rabah ; Boudiaf, Ahmed
• Integration of a grey-box refrigerated case model in EnergyPlus via Python plugin
  Chinde, Venkatesh ; Woldekidan, Korbaga ; Bonnema, Eric ; Xiong, Jie ; Saha, Avijit ; Saunders, Mike ; Wheeler, Grant
• Urban scale vehicle-to-building-to-grid integration leveraging human mobility modeling for enhanced grid flexibility
  Liu, Yapan ; Dong, Bing
• Erratum to: Performance Analysis of an Efficient Integration System of Coal-Fired Power Plant, Solar Thermal Energy and CO2 Capture
  Wang, Yuhao ; Wang, Ruilin ; Liu, Lanhua ; Xing, Chenjian ; Guo, Yafei ; Yang, Qingshan ; Ying, Jiaheng ; Sun, Jian ; Li, Wenjia ; Liu, Yuanyuan ; Zhao, Chuanwen
• Integration of active control and intelligent algorithms: achieving precise tunability of the band gap of piezoelectric phononic crystals mimicking propellers
  Liu, Zhenqiao ; Qian, Denghui ; Zhang, Zhiwen ; He, Feiyang
• Optimization of passive solar design and integration of building integrated photovoltaic/thermal (BIPV/T) system in northern housing
  Ma, Li ; Ge, Hua ; Wang, Lin ; Wang, Liangzhu Leon
• Absolute nodal coordinate formulation beam element with arbitrary cross-section based on Monte Carlo integration
  Shuo, Li ; Hongsheng, Zhang ; Zuqing, Yu ; Yue, Wang
• An improvement for the Euler-Bernoulli fiber force-based beam through Simpson Integration
  Savvides, Ambrosios Antonios ; Tsotoulidi, Vasiliki
• Error propagation of direct pressure gradient integration and a Helmholtz–Hodge decomposition-based pressure field reconstruction method for image velocimetry
  Li, Lanyu ; McClure, Jeffrey ; Wright, Grady B. ; Whitehead, Jared P. ; Wang, Jin ; Pan, Zhao
• Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange
  Wan, Shunzhou ; Tresadern, Gary ; Pérez‐Benito, Laura ; van Vlijmen, Herman ; Coveney, Peter V.
• Thermodynamically consistent space-time discretization of non-isothermal mechanical systems in the framework of GENERIC
  Schiebl, Mark Georg 2022 KIT Scientific Publishing