Results 121 to 130 of about 192,980 (275)

Progresses Towards the Advanced Computational Chemistry of Increasingly Complex Systems

, 2000
Jacques Weber
openalex   +2 more sources

Computational Chemistry Using the PC, 3rd Edition (Donald W. Rogers) [PDF]

, 2004
Andrew J. Pounds
openalex   +1 more source

Session Computational Chemistry

CHIMIA, 2018
David Spichiger
doaj   +2 more sources

Bioinformatics and computational chemistry approaches to explore the mechanism of the anti-depressive effect of ligustilide. [PDF]

Sci Rep, 2023
Zhang K, Zhang C, Teng X, Wang K, Chen M.   +4 more
europepmc   +1 more source

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

Three-dimensional Structure-activity Relationship of Vitamin D Based on Computational and Synthetic Chemistries.

, 2001
Keiko Yamamoto, Hiroyuki Masuno, Sachiko Yamada   +2 more
openalex   +2 more sources

Session Computational Chemistry

CHIMIA, 2019
David Spichiger
doaj   +2 more sources

Unraveling the thermal decomposition and chemical ionization of methionine using ion mobility spectrometry and computational chemistry. [PDF]

Sci Rep
Amiri M, Vahedpour M, Bahrami H, Douroudgari H.   +3 more
europepmc   +1 more source

Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. [PDF]

Front Chem, 2023
Ahmad I, Kuznetsov AE, Pirzada AS, Alsharif KF, Daglia M, Khan H.   +5 more
europepmc   +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