Results 221 to 230 of about 663,798 (288)

Challenges and opportunities of theoretical and computational chemistry in the new era [PDF]

Wei Li, Shuhua Li, Xiangjian Shen
openalex   +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

MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]

J Chem Theory Comput
Dral PO, Ge F, Hou YF, Zheng P, Chen Y, Barbatti M, Isayev O, Wang C, Xue BX, Pinheiro M, Su Y, Dai Y, Chen Y, Zhang L, Zhang S, Ullah A, Zhang Q, Ou Y.   +17 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

Substrate Stress Relaxation Regulates Cell‐Mediated Assembly of Extracellular Matrix

Advanced Functional Materials, EarlyView.
Silicone‐based viscoelastic substrates with tunable stress relaxation reveal how matrix mechanics regulates cellular mechanosensing and cell‐mediated matrix remodelling in the stiff regime. High stress relaxation promotes assembly of fibronectin fibril‐like structures, increased nuclear localization of YAP and formation of β1 integrin‐enriched ...
Jonah L. Voigt, Jens Timmer, Elisabetta Ada Cavalcanti‐Adam   +2 more
wiley   +1 more source

MiMiC: Multiscale Modeling in Computational Chemistry. [PDF]

Front Mol Biosci, 2020
Bolnykh V, Olsen JMH, Meloni S, Bircher MP, Ippoliti E, Carloni P, Rothlisberger U.   +6 more
europepmc   +1 more source

Defect Analysis of the β– to γ–Ga2O3 Phase Transition

Advanced Functional Materials, EarlyView.
The role of defects at all the relevant stages of the β$\beta$‐ to γ$\gamma$‐Ga2O3 polymorph transition is investigated using a multi method approach. The positron annihilation spectroscopy based results show that the defect density decreases after the transition, and that changes in defect configuration within the γ phase occur with increasing ...
Umutcan Bektas, Maciej O. Liedke, Huan Liu, Fabian Ganss, Maik Butterling, Nico Klingner, René Hübner, Ilja Makkonen, Andreas Wagner, Gregor Hlawacek   +9 more
wiley   +1 more source

Computational Chemistry: Abstracts 106-128

CHIMIA, 2009
doaj   +1 more source

Brief history of computational chemistry: Three distinct eras and the relative importance of theoretical insights and computing power in advancing the field

, 2017
Wenfa Ng
openalex   +1 more source

Modulating Electrochemical CO2 Reduction Pathways via Interfacial Electric Field

Advanced Functional Materials, EarlyView.
Engineering interfacial electric fields in Cu/ITO electrodes enables precise control of CO2 reduction pathways. Charge transfer from Cu to ITO generates positively charged Cu species that steer selectivity from ethylene toward methane. This work demonstrates how interfacial electric‐field modulation can direct reaction intermediates and transform ...
Mahdi Salehi, Zhengyuan Gao, Sai Phani Kumar Vangala, Amirhossein Farzi, Hamed Heidarpour, Morgan McKee, Nikolay Kornienko, Ali Seifitokaldani   +7 more
wiley   +1 more source