Results 211 to 220 of about 4,096,407 (285)

Computational Chemistry: Abstracts 121-148

CHIMIA, 2008
doaj   +1 more source

A Geometric Approach for the Calculation of the Nonrandomness Factor Using Computational Chemistry. [PDF]

J Chem Eng Data
Velho P, Barroca LR, Macedo EA.
europepmc   +1 more source

Electrostatic Superlattices Beyond 1:1 Stoichiometry

Advanced Functional Materials, EarlyView.
Polymer‐mediated charge regulation drives two hierarchical routes to higher‐stoichiometry nanoparticle superlattices. Tuning the polymer's molecular weight promotes progressive interstitial filling, transforming ZnS into the fully occupied CaF2${\rm CaF}_2$ lattice. Exchanging polymer assignment between large and small nanoparticles instead breaks CsCl
Binay P. Nayak, Prapti Kakkar, Wesley P. Korba, Honghu Zhang, Wenjie Wang, Surya K. Mallapragada, Alex Travesset, David Vaknin   +7 more
wiley   +1 more source

Coordinated Architectural and Chemical Reinforcement in the Crushing Mandible of a Soldier Termite

Advanced Functional Materials, EarlyView.
The crushing mandible of a soldier termite withstands substantial biting loads despite lacking mineral. Its cuticle is partitioned: convex teeth pair hardness and zinc enrichment with aligned chitin fibers for contact durability, while stiffer concave regions between teeth carry bending loads.
Andrew Tran Nguyen, Patryk Wąsik, Juan Fernando Cucuyame Morales, Marie Kate Palau, Adrian Francisco Duran Ornelas, Phani Saketh Dasika, Jin Hee Kim, Radhika Laxminarayana, Eric Hintsala, Greta Chang, Junzhi Liao, Lizhi Sun, Nathan Lord, Atsushi Arakaki, Paul Bardunias, Pablo Zavattieri, David Kisailus   +16 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

Light‐Induced Field‐Tunneling Synapses in Solution‐Processed Van Der Waals Heterostructures for Scalable, Retina‐Inspired Optical Sensing

Advanced Functional Materials, EarlyView.
A scalable, solution‐processed WSe2/ZrO2‐x van der Waals heterostructure realizes a light‐induced field‐tunneling synapse (LIFTS) that activates exclusively under bright illumination, emulating the photopic adaptation of the human retina at the device level.
Kijeong Nam, Jihyun Kim, Soobeen Ji, In Soo Kim, Sejin Kim, Eungseon Yeon, Do Kyung Hwang, Iva Plutnarová, Zdeněk Sofer, Sang Min Won, Joohoon Kang   +10 more
wiley   +1 more source

Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach. [PDF]

ACS Omega
McPherson PAC, McKenna N, Johnston BM.
europepmc   +1 more source

Memristive‐Gated RC‐Delay Synaptic Transistors for Time‐Encoded Analog in‐Memory Computing

Advanced Functional Materials, EarlyView.
A Memristive‐Gated Transistor for Time‐Encoded Analog In‐Memory Computing — By exploiting the RC delay of a self‐rectifying interface‐type memristor, nonlinear I–V distortion is structurally bypassed, enabling 3‐bit nonvolatile memory, spike‐timing‐based analog encoding, and hardware‐calibrated reservoir‐computing validation within a unified device ...
Yun‐Seo Shin, Eunjoo Yoo, Ki‐Hoon Son, Hyun‐Sik Kim, Dae‐Hee Han, Jeong Hyeon Son, Seung Hwan Lee, Hong‐Sub Lee   +7 more
wiley   +1 more source

Balancing Hydrophobicity and Hydrophilicity: Dual Filler‐Engineered Proton Exchange Membranes for Durable, High‐Power Fuel Cells

Advanced Functional Materials, EarlyView.
Polarity‐matched Zr–MOFs program Nafion's nanoscale morphology during solution casting. Hydrophilic UiO‐66 preserves hydrated pathways, while hydrophobic UiO‐67 increases the proton hopping sites by densifying ionic clusters. Combining both fillers yields a membrane that delivers 176 mS cm−1 conductivity, reaches 1.46 W cm−2 under 200 kPa, and triples ...
Yonghwi Cho, Yunseong Ji, Minkyu Choi, Junsu Kim, Yejin Kim, Su Jeong Lee, Wooyoung Choi, Choong Hoo Lee, Ju Yeon Kim, Ohchan Kwon, Hanim Kim, Du Yeol Ryu, Ki Chul Kim, Dae Woo Kim   +13 more
wiley   +1 more source

Emerging Post‐CMOS Hardware Neurons for Brain‐Inspired Computing: Devices, Circuits, and System Integration

Advanced Functional Materials, EarlyView.
The physical realization of artificial neurons is a critical challenge for energy‐efficient neuromorphic computing. This review presents a comprehensive analysis of the evolution of artificial neuron implementations from conventional CMOS to emerging post‐CMOS technologies.
Kannan Udaya Mohanan, Hocheon Yoo, Benoît H. Lessard, Ioannis Kymissis, Chang‐Hyun Kim   +4 more
wiley   +1 more source