Results 181 to 190 of about 663,798 (288)

Computational Chemistry: Abstracts 143-195

CHIMIA, 2010
Swiss Chemical Society
doaj   +1 more source

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software. [PDF]

Molecules
Zhu X, Wei Y, Liu X.
europepmc   +1 more source

Anti-corrosion and adsorption properties of 2-(2-Methyl-5-nitro-1H-imidazol-1-yl) ethanol: electrochemical and computational chemistry investigation

Abima Julian Ogoba, Stephen Adie Adalikwu, F. E. Abeng, Alexander I. Ikeuba   +3 more
openalex   +1 more source

Implementation of Protocols To Enable Doctoral Training in Physical and Computational Chemistry of a Blind Graduate Student

, 2015
Mona S. Minkara, Michael N. Weaver, Jim Gorske, Clifford R. Bowers, Kenneth M. Merz   +4 more
openalex   +2 more sources

Current Applications of Computational Chemistry in JACS—Molecules, Mechanisms, and Materials [PDF]

, 2011
Weston Thatcher Borden
openalex   +1 more source

Pentagonal 2D Altermagnets: Material Screening and Altermagnetic Tunneling Junction Device Application

Advanced Functional Materials, EarlyView.
From a database of 170 pentagonal 2D materials, 4 candidates exhibiting altermagnetic ordering are screened. Furthermore, the spin‐splitting and unconventional boundary states in the pentagonal 2D altermagnetic monolayer MnS2 are investigated. A MnS2‐based altermagnetic tunneling junction is designed and, through ab initio quantum transport simulations,
Jianhua Wang, Xingyue Yang, Zongmeng Yang, Jing Lu, Pin Ho, Wenhong Wang, Yee Sin Ang, Zhenxiang Cheng, Shibo Fang   +8 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2016
David Spichiger
doaj   +2 more sources

A computational chemistry-based approach to optimizing PD-1/PD-L1 inhibitors. [PDF]

Front Chem
Zhai M, Ji S, Hu H, Wu Y, Shi Y, Zhu R, Jiang Y, Yang Y.   +7 more
europepmc   +1 more source

Merging cultures and disciplines to create a drug discovery ecosystem at Virginia commonwealth university: Medicinal chemistry, structural biology, molecular and behavioral pharmacology and computational chemistry. [PDF]

SLAS Discov, 2023
Kellogg GE, Cen Y, Dukat M, Ellis KC, Guo Y, Li J, May AE, Safo MK, Zhang S, Zhang Y, Desai UR.   +10 more
europepmc   +1 more source

Computational Methods in Medicinal Chemistry : Mechanistic Investigations and Virtual Screening Development

, 2015
Fredrik Svensson
openalex   +1 more source