Results 141 to 150 of about 672,138 (280)

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

All‐in‐One Analog AI Hardware: On‐Chip Training and Inference with Conductive‐Metal‐Oxide/HfOx ReRAM Devices

Advanced Functional Materials, EarlyView.
An all‐in‐one analog AI accelerator is presented, enabling on‐chip training, weight retention, and long‐term inference acceleration. It leverages a BEOL‐integrated CMO/HfOx ReRAM array with low‐voltage operation (<1.5 V), multi‐bit capability over 32 states, low programming noise (10 nS), and near‐ideal weight transfer.
Donato Francesco Falcone, Victoria Clerico, Wooseok Choi, Tommaso Stecconi, Folkert Horst, Laura Bégon‐Lours, Matteo Galetta, Antonio La Porta, Nikhil Garg, Fabien Alibart, Bert Jan Offrein, Valeria Bragaglia   +11 more
wiley   +1 more source

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

Computational Medicinal Chemistry

Future Medicinal Chemistry, 2011
openaire   +2 more sources

Printed Integrated Logic Circuits Based on Chitosan‐Gated Organic Transistors for Future Edible Systems

Advanced Functional Materials, EarlyView.
Edible electronics needs integrated logic circuits for computation and control. This work presents a potentially edible printed chitosan‐gated transistor with a design optimized for integration in circuits. Its implementation in integrated logic gates and circuits operating at low voltage (0.7 V) is demonstrated, as well as the compatibility with an ...
Giulia Coco, Valerio Francesco Annese, Valerio Galli, Ilaria Penna, Debora Russo, Marina Veronesi, Rita Scarpelli, Stefania Sabella, Mario Caironi   +8 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

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

Accuracy and feasibility analysis of computational chemistry in drug spectral simulation-a case study of acetylsalicylic acid. [PDF]

BMC Chem
Cao H, Zeng J, Xue L.
europepmc   +1 more source