Results 201 to 210 of about 379,294 (295)

Probabilistic single-particle cryo-EM ab initio 3D reconstruction in SIMPLE. [PDF]

Acta Crystallogr D Struct Biol
Van CTS, Reboul CF, Caesar JJE, Meana-Pañeda R, Lountos GT, Deme JC, Bryant OJ, Johnson S, Piczak CT, Valkov E, Lea SM, Elmlund H.   +11 more
europepmc   +1 more source

High‐Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation

Advanced Science, EarlyView.
ABSTRACT Methane's efficient catalytic removal is vital for sustainable development. Bimetallic catalysts, though promising for methane activation, pose a design challenge due to their complex compositional space. This work introduces an integrated framework that combines high‐throughput density functional theory (DFT) and interpretable machine ...
Mingzhang Pan, Tian Zhang, Jiawei Dong, Yubao Xie, Kaifeng Zhong, Wei Guan, Haiqiao Wei, Changcheng Fu, Yaqiong Su   +8 more
wiley   +1 more source

<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide.

Chem Soc Rev
Chilton NF.
europepmc   +1 more source

Ab-initio amino acid sequence design from protein text description with ProtDAT. [PDF]

Nat Commun
Guo XY, Li YF, Liu Y, Pan X, Shen HB.
europepmc   +1 more source

Interfacially Reinforced Crosslinked Binder with Structural Integrity for Stable Micro‐Sized Silicon Anodes in All‐solid‐state Batteries

Advanced Science, EarlyView.
ABSTRACT All‐solid‐state batteries (ASSBs) have attracted considerable attention as next‐generation energy storage systems owing to their high energy density and safety. However, their performance is critically limited by insufficient solid–solid interfacial contact and severe chemomechanical degradation, particularly for micro‐sized silicon (µSi ...
Chanho Lee, Yuri Nam, Incheol Jeong, Seo Eun Lee, Taewook Kim, Jinhyung Kim, Wooseup Jo, Moonsu Yoon, Jongkyeong Lim, Seho Sun, Junghyun Choi, Chan Ho Park, Dongsoo Lee   +12 more
wiley   +1 more source

Chemical Bonding in Monosubstituted Aromatic Molecules from Full-Valence Modern Ab Initio Valence Bond Calculations. [PDF]

J Phys Chem A
Barbosa AGH, Monteiro JGS.
europepmc   +1 more source

Surface‐Interaction‐Driven Polarity Switching in II–V Cd3P2 Colloidal Quantum Dots for Infrared Photodiodes

Advanced Science, EarlyView.
. ABSTRACT Colloidal quantum dots (CQDs) based on II–V semiconductors offer attractive optical absorption and carrier transport properties for infrared optoelectronics, yet their device‐relevant electronic behavior remains poorly understood. In particular, Cd3P2 CQDs have been constrained by limited control over nanocrystal growth and carrier polarity.
Ha‐Chi V. Tran, Doeun Shim, Youngsang Park, Mahnmin Choi, Hyeonjun Jeong, Guillaume Bonifas, Liyan Ouyang, Celine Nayral, Fabien Delpech, Joongoo Kang, Sohee Jeong   +10 more
wiley   +1 more source

Hydroxide Mobility in Aqueous Systems: Combining Ab Initio Accuracy with Millisecond Timescales. [PDF]

Small
Hänseroth J, Sebastiani D, Jimenez Siegert JA, Scholl J, Skadell K, Dreßler C.   +5 more
europepmc   +1 more source

Morphotropic Phase Boundary in Graft Poly(Vinylidene Fluoride‐co‐Tetrafluoroethylene) With High Curie Temperature

Advanced Science, EarlyView.
The first TrFE‐free ferroelectric polymers exhibiting concurrently a morphotropic phase boundary and high Curie temperature are reported through a grafting strategy, which is completely different from previous methods to design MPB by composition and irradiation. This finding offers a cost‐effective solution to decode the long‐standing inverse relation
Zekai Fei, Chenyi Li, Yuquan Liu, Yang Li, Yun Zhang, Huamin Zhou, Yang Liu   +6 more
wiley   +1 more source

Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics. [PDF]

J Chem Theory Comput
Zhang ZT, Vaníček JJL.
europepmc   +1 more source