Results 131 to 140 of about 663,691 (274)

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

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

Selective Benzene Capture by Metal‐Organic Frameworks

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han, Ankit Mondal, Jiatong Huo, Yihao Yang, Hong‐Cai Zhou   +4 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2016
David Spichiger
doaj   +2 more sources

Generative AI for computational chemistry: A roadmap to predicting emergent phenomena. [PDF]

Proc Natl Acad Sci U S A
Tiwary P, Herron L, John R, Lee S, Sanwal D, Wang R.   +5 more
europepmc   +1 more source

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

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

Advanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler, Hesam Makki, Dorothee Silbernagl, Mathias Dimde, Kai Ludwig, Bengt E. Tegner, Christopher Greve, Konstantin Rausch, Eva M. Herzig, Anna Köhler, Alex J. Plajer   +10 more
wiley   +1 more source

Computational Chemistry Advances in the Development of PARP1 Inhibitors for Breast Cancer Therapy. [PDF]

Pharmaceuticals (Basel)
Twala C, Govender P, Govender K.
europepmc   +1 more source

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

Patterning the Void: Combining L‐Systems with Archimedean Tessellations as a Perspective for Tissue Engineering Scaffolds

Advanced Functional Materials, EarlyView.
This study introduces a novel multi‐scale scaffold design using L‐fractals arranged in Archimedean tessellations for tissue regeneration. Despite similar porosity, tiles display vastly different tensile responses (1–100 MPa) and deformation modes. In vitro experiments with hMSCs show geometry‐dependent growth and activity. Over 55 000 tile combinations
Maria Kalogeropoulou, Kenny A. van Kampen, Pierpaolo Fucile, Carlos Mota, Lorenzo Moroni   +4 more
wiley   +1 more source