Results 161 to 170 of about 611,383 (325)

Exploring Dipolar Dynamics and Ionic Transport in Metal‐Organic Frameworks: Experimental and Theoretical Insights

Advanced Functional Materials, EarlyView.
In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund, Arthur Schulz, Peter Lunkenheimer, Maryana Kraft, Thomas Bergler, Harald Oberhofer, Dirk Volkmer   +6 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2018
David Spichiger
doaj   +2 more sources

Computational Chemistry Column

CHIMIA, 1990
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

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

In‐Situ Growth of 2D MOFs as a Molecular Sieving Layer on SnS2 Nanoflakes for Realizing Ultraselective H2S Detection

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
The ultraselective H2S detection of the ZIF‐L/SnS2 heterostructure is demonstrated. The introduction of 2‐dimensional (2D) breathable ZIF‐L results in a substantial increase in H2S selectivity attributable to the molecular sieving effect, which impedes the permeation of gases with large kinetic diameters and high polarity.
Soo Min Lee, Yeong Jae Kim, Seon Ju Park, Woo Seok Cheon, Jaehyun Kim, Gi Baek Nam, Youngeun Kim, Ho Won Jang   +7 more
wiley   +1 more source

Absorption Spectrum of Hydroperoxymethyl Thioformate: A Computational Chemistry Study. [PDF]

Molecules
Catalán-Fenollosa D, Carmona-García J, Borrego-Sánchez A, Saiz-Lopez A, Roca-Sanjuán D.   +4 more
europepmc   +1 more source

Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry. [PDF]

Int J Mol Sci, 2022
Stratilová B, Stratilová E, Hrmova M, Kozmon S.   +3 more
europepmc   +1 more source

Fibrous Pb(II)‐Based Coordination Polymer Operable as a Photocatalyst and Electrocatalyst for High‐Rate, Selective CO2‐to‐Formate Conversion

Advanced Functional Materials, EarlyView.
A coordination polymer [Pb(tadt)]n prepared by a microwave‐assisted solvothermal method selectively reduces CO2 into formate under visible light with a high apparent quantum yield of ≈25% at 400 nm. It can function as a pre‐catalyst, along with conductive Ketjen Black, to form an active PbCO3/Pb3(CO3)2(OH)2 mixture that exhibits a high Faradaic ...
Chomponoot Suppaso, Ryosuke Nakazato, Shoko Nakahata, Yoshinobu Kamakura, Fumitaka Ishiwari, Akinori Saeki, Daisuke Tanaka, Kazuhide Kamiya, Kazuhiko Maeda   +8 more
wiley   +1 more source

Target screening and optimization of candidate compounds for breast cancer treatment using bioinformatics and computational chemistry approaches. [PDF]

Front Pharmacol
Xu J, Li X, Jia Y.
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