Results 151 to 160 of about 663,691 (274)

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms. [PDF]

ChemistryOpen
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +1 more source

Exploring the Supramolecular Interactions and Thermal Stability of Dapsone:Bipyridine Cocrystals by Combining Computational Chemistry with Experimentation. [PDF]

Cryst Growth Des, 2023
Racher F, Petrick TL, Braun DE.
europepmc   +1 more source

Selective and Precise Editing of Digital Polymers Through Parallel or Series Toehold‐Mediated Strand Displacement

Advanced Functional Materials, EarlyView.
A sequence‐encoded supramolecular construct containing two accessible toeholds is developed herein for enabling multiple editing operations. By introducing specific input strands, it is possible to selectively erase or rewrite digital content through parallel or series toehold‐mediated strand displacement (PTMSD or STMSD).
Jakub Ossowski, Cyril Antheaume, Jean‐François Lutz, Maria Nerantzaki   +3 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2015
David Spichiger
doaj   +2 more sources

Computational Chemistry: Abstracts 143-195

CHIMIA, 2010
Swiss Chemical Society
doaj   +1 more source

Deepmol: an automated machine and deep learning framework for computational chemistry. [PDF]

J Cheminform
Correia J, Capela J, Rocha M.
europepmc   +1 more source

Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry. [PDF]

Cryst Growth Des, 2023
Guidetti M, Hilfiker R, Kuentz M, Bauer-Brandl A, Blatter F.   +4 more
europepmc   +1 more source

Decoupling Size and Electronic Effects in Doped SrTiO3 Photocatalysts Through Surface Area–Normalized CO2 Hydrogenation Rates

Advanced Functional Materials, EarlyView.
Exploring the photocatalytic reverse water–gas shift (RWGS) reaction on doped SrTiO3 nanoparticle films, reveals that normalizing catalytic rates by the catalyst's specific surface area (SSA) disentangled surface area effects from the catalyst's intrinsic material properties.
Dikshita Bhattacharyya, Baliana Shani, Isaac Holmes‐Gentle, Gerardo T Martinez, Martyn McLachlan, Nicola Seriani, Ludmilla Steier   +6 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

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