Results 111 to 120 of about 192,980 (275)

The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]

Chemistry, 2022
Rozza AM, Papp M, McFarlane NR, Harvey JN, Oláh J.   +4 more
europepmc   +1 more source

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer

CHIMIA, 1992
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

Tetra-tert-butyl-s-indacene is a Bond-Localized C_2h Structure and a Challenge for Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2023
Karas LJ, Jalife S, Viesser RV, Soares JV, Haley MM, Wu JI.   +5 more
europepmc   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

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

Registering the Amica electronic structure code in the Extensible Computational Chemistry Environment [PDF]

, 2004
Robert J. Gdanitz, Gary D. Black, Carina Lansing, Bruce Palmer, Karen Schuchardt   +4 more
openalex   +1 more source

Session Computational Chemistry

CHIMIA, 2023
Céline Wittwer
doaj  

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review. [PDF]

ACS Eng Au, 2023
Alizadeh Sahraei A, Azizi D, Mokarizadeh AH, Boffito DC, Larachi F.   +4 more
europepmc   +1 more source

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