Results 171 to 180 of about 199,008 (263)

Accurate Atomic Correlation and Total Energies for Correlation-Consistent Effective Core Potentials II: Rb-Xe Elements. [PDF]

J Chem Theory Comput
Shaikh A, Madany O, Kincaid B, Mitas L.
europepmc   +1 more source

High‐Performance n‐Type Organic Thermoelectrics Enabled by Control Over Microstructure, Orientation and Contact Plane in Naphthalenediimide‐Bithiazole‐Copolymer Films

Advanced Functional Materials, EarlyView.
Effective control over the crystalline contact plane and microstructure of a naphthalenediimide‐bithiazole copolymer enables high‐performance n‐type thermoelectrics. While rubbing alignment induces a detrimental edge‐on orientation, subsequent solvent vapor‐induced re‐orientation facilitates a favorable mixed face‐on/edge‐on morphology.
Suhao Wang, Said Oummouch, Huan Wei, Karl Thorley, Adam Marks, Arianna Magni, Xiuming Sun, Alessandra Pistillo, Bruno Schmaltz, Olivier Bardagot, Sabine Ludwigs, Alberto Salleo, Yuanyuan Hu, Martin Brinkmann   +13 more
wiley   +1 more source

Reaction-Diffusion Dynamics Simulations of Bimolecular Quenching in Solution. [PDF]

J Chem Theory Comput
Liedtke SA, Trulsson M, Persson P.
europepmc   +1 more source

A Thermodynamic Model of Antiferroelectics and Its Application to Electric Field Induced Antiferroelectric‐Ferroelectric Transition in PbZrO3

Advanced Functional Materials, EarlyView.
A thermodynamic model that incorporates ferroelectric, antiferroelectric, and antiferrodistortive orders of PbZrO3${\rm PbZrO}_3$ is established and parameterized based on experimental measurements and first‐principles calculations. We derive a Clapeyron‐like equation for describing the temperature‐dependence of critical electric fields for the ...
Zhiyang Wang, Guodong Zhao, Aiden Ross, Long‐Qing Chen   +3 more
wiley   +1 more source

Mechanistic insights into azo compound back-isomerization from spin-flip time-dependent DFT combined with Marcus theory. [PDF]

Chem Sci
Serez A, Aleotti F, Gerbaux P, Muccioli L, Cornil J.   +4 more
europepmc   +1 more source

Reconstructing Quantum Dot Surfaces via Dual‐Functional Ligand Pairing Enables Efficient Shortwave Infrared Optoelectronics

Advanced Functional Materials, EarlyView.
This work presents a ligand‐pairing strategy that reconstructs lead sulfide quantum dot surfaces for efficient short‐wave infrared optoelectronics. A low‐reactivity thiourea precursor combined with hydrobromic acid enables monodisperse and fully passivated quantum dots.
Dongeon Kim, Minjung Yang, Yunjin Lee, Gaeun Cho, Min‐Jae Si, Jaewoo Jeong, Seoryeon Jeong, Sol‐Hee Kim, Taeho Han, Seungin Jee, Byeong‐Chan Kim, Woong Kim, Seungmin Lee, Jun Hong Noh, Han Seul Kim, Yujin Jung, Se‐Woong Baek   +16 more
wiley   +1 more source

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO-CCSDTQ). [PDF]

J Chem Theory Comput
Jiang A, Matthews DA, Poole D, Briggs CG, Turney JM, Sherrill CD, Schaefer Iii HF.   +6 more
europepmc   +1 more source

Acid Site Design for Low Hydration Proton Exchange Membranes

Advanced Functional Materials, EarlyView.
α‐CF2 substitution adjacent to sulfonic acid increases acid strength and enables efficient proton transport under low hydration conditions. This molecular design reduces the dependence of hydrocarbon proton exchange membranes on excessive water uptake, addressing a key limitation of conventional hydrocarbon PEMs while maintaining favorable conductivity
Ajay Kumar, Lorena Alzate‐Vargas, Mayra Rodriguez‐Pena, Douglas I. Kushner, Marina Pacheco, Panagiotis Bexis, Ahmet Kusoglu, Siddharth Komini Babu, Edward F. Holby, Jacob S. Spendelow, Eun Joo S. Park   +10 more
wiley   +1 more source

Feasibility of a blended learning approach to teaching comprehensive geriatric assessment: a mixed-methods educational study. [PDF]

BMC Med Educ
Huang X, Karpageshwary KS, Wang Y, Chowdhury AR, Yap AHW, Ng RQM.   +5 more
europepmc   +1 more source

Increasing Inter‐Micellar Connectivity Toughens and Imparts Cooling‐Induced Shape Memory in Micellar Hydrogels

Advanced Functional Materials, EarlyView.
Oligomerizing Pluronic triblock copolymers provides a processing strategy for tuning the mechanical properties and stimuli‐responsive behaviors of micellar hydrogels. Varying oligomer fraction produces hydrogels spanning brittle to highly extensible responses; maintaining micellar architectures enables cooling‐induced reverse thermal shape memory and ...
Gourav Kumbhojkar, Eric Yang, Arman Moussavi, EunBi Oh, Haeji Kim, Wei Chen, Junsoo Kim, Sinan Keten, Ryan L. Truby   +8 more
wiley   +1 more source