Results 191 to 200 of about 1,994,057 (402)

Molecular dynamics simulation of zirconia melting

Open Physics, 2010
Davis Sergio, Belonoshko Anatoly, Rosengren Anders, Duin Adri, Johansson Börje   +4 more
doaj   +1 more source

Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

Data in Brief, 2016
The data described here supports the research article “Unraveling HIV Protease Flaps Dynamics by Constant pH Molecular Dynamics Simulations” (Soares et al., 2016) [1].
Rosemberg O. Soares, Pedro H.M. Torres, Manuela L. da Silva, Pedro G. Pascutti   +3 more
doaj  

Correlation analysis between micro and macro indicators of high modulus modified asphalt for asphalt pavement.

PLoS ONE
The relationship between the micro technical indexes and the macro road performance of high modulus asphalt (HMA) is helpful for understanding its mechanism and performance, and promoting its application.
Jiarong Wang, Zhengqi Zhang, Zhongnan Tian   +2 more
doaj   +1 more source

Mobility of adsorbed species in zeolites: a molecular dynamics simulation of xenon in silicalite [PDF]

, 1990
Stephen D. Pickett, Andreas Nowak, James M. Thomas, Brian K. Peterson, J. F. P. Swift, Anthony K. Cheetham, C. J. J. Den Ouden, Berend Smit, M.F.M. Post   +8 more
openalex   +1 more source

Over 18% Efficiency from Halogen‐Free Solvent‐Processed Polymer Solar Cells Enabled by Asymmetric Small Molecule Acceptors with Fluoro‐Thienyl Extended Terminal

Advanced Functional Materials, EarlyView.
An asymmetric non‐fullerene acceptor BTP‐FT is developed by extending the end group of Y6‐BO with thiophene. The conformation of the molecule is determined by the noncovalent F···S interaction as demonstrated by 2D NMR and simulations. An efficiency of 18.39% is achieved in the resulting ternary solar cells processed from toluene.
Jingnan Wu, Fengbo Sun, Xinxin Xia, Leandro R. Franco, Qiaonan Chen, Yúang Fu, Rafael B. Ribeiro, Xinhui Lu, C. Moyses Araujo, Xunchang Wang, Renqiang Yang, Xia Guo, Donghong Yu, Maojie Zhang, Ergang Wang   +14 more
wiley   +1 more source

Molecular Dynamics Simulations of Ionized Cluster Beam Deposition

, 1989
Horngming Hsieh, R. S. Averback, R. Benedek   +2 more
openalex   +2 more sources

Brownian dynamics simulations of molecular recognition in an antibody‐antigen system [PDF]

, 1993
Richard E. Kozack, Shankar Subramaniam
openalex   +1 more source

Enhancing UV Stability and Charge Extraction in Organic Solar Cells with Phenyl‐Linked Aromatic Self‐Assembled Monolayer

Advanced Functional Materials, EarlyView.
The phenyl‐linked self‐assembled monolayer exhibits robust intrinsic stability and hole extraction capability compared to the alkyl‐linked counterparts, thus facilitating the device stability with T80 over 1000 h and efficiency of 19.7% in advancing organic solar cells.
Nan Zhang, Wenlin Jiang, Yidan An, Qi Liu, Gengxin Du, Tian Xia, Desui Chen, Chun‐To Wong, Xiao Cheng Zeng, Francis R. Lin, Alex K.‐Y. Jen, Hin‐Lap Yip   +11 more
wiley   +1 more source

Molecular Dynamics Simulation of Atom-Scale Wear of Thin Film on Metal Surface.

, 1994
Naoya SASAKI, Tomio Iwasaki, Norimasa Chiba, Yasuo Abe   +3 more
openalex   +2 more sources

Molecular dynamics simulations of adsorption and diffusion of Xe on bare and Xe covered Pt(111) [PDF]

, 1994
F. de Jong, A. P. J. Jansen
openalex   +1 more source