Results 121 to 130 of about 3,429,176 (324)

Novel Grafted Hydrogel for Iron and Ammonia Removal from Groundwater: A Synthesis and Computational Chemistry Study. [PDF]

Gels, 2023
Abd El-Salam HM, El Shafey AM, Samadi A, Abdel-Latif MK.   +3 more
europepmc   +1 more source

Women in Computational Chemistry [PDF]

Journal of Chemical Information and Modeling, 2018
Habibah A Wahab, Rommie E. Amaro, Zoe Cournia   +2 more
openaire   +3 more sources

Internal Temperature Evolution Metrology and Analytics in Li‐Ion Cells

Advanced Functional Materials, EarlyView.
This study investigates the non‐linear evolution of internal temperatures across diverse operating conditions, highlighting the disparities between internal and external measurements and the resulting thermal asymmetries. The coupled thermo‐electrochemical modeling framework provides a comprehensive analysis of various heat generation modes, examining ...
Anuththara S. J. Alujjage, Bairav S. Vishnugopi, Avijit Karmakar, David P. Magee, Yevgen Barsukov, Partha P. Mukherjee   +5 more
wiley   +1 more source

Computational Chemistry

, 2017
Polly, R., Trumm, M., Schimmelpfennig, B., Tasi, A., Gaona, X., Pidchenko, I., Vitova, T., Adam, C., Maiwald, M., Panak, P. J., Skerencak-Frech, A., Geist, A.   +11 more
openaire   +3 more sources

Design and Synthesis of D₃R Bitopic Ligands with Flexible Secondary Binding Fragments: Radioligand Binding and Computational Chemistry Studies. [PDF]

Molecules, 2023
Tian GL, Hsieh CJ, Taylor M, Lee JY, Luedtke RR, Mach RH.   +5 more
europepmc   +1 more source

Computational Chemistry Column: Combined Quantum Mechanical and Molecular Mechanical Approaches

, 1998
Tiziana Mordasini, Walter Thiel
openalex   +2 more sources

The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry [PDF]

, 2003
Gary D. Black, Karen Schuchardt, Deborah K. Gracio, Bruce Palmer   +3 more
openalex   +1 more source

Deciphering the Origin of Higher Shell Coordination on Single Iron Catalysts for Resilient Modulating Persulfate Oxidation Into Singlet Oxygen Pathway

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
This study reveals that higher shell S coordination can effectively modulate the spin state of FeN4 site via long‐range electronic interactions, giving rise to the oriented generation of singlet oxygen from peroxymonosulfate activation. Abstract Precise manipulation of coordination structure of single‐atom sites and establishment of schematic ...
Liang Zhang, Kai Cheng, Zhizhi Yang, Ye Zhang, Shiro Kubuki, Paul A. Bingham, Yang‐Chun Yong, Bofan Zhang, Xiaoguang Duan   +8 more
wiley   +1 more source

Computational Fluid Dynamics Simulation of Chemical Reactors: Application of in Situ Adaptive Tabulation to Methane Thermochlorination Chemistry

, 1999
Jimmy J. Shah, Rodney O. Fox
openalex   +2 more sources

Appendix: Examination of the Employment Environment for Computational Chemistry [PDF]

, 2003
Donald B. Boyd, Kenny B. Lipkowitz
openalex   +1 more source