Results 171 to 180 of about 170,778 (310)

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Ab Initio Polariton Spectra of ZnTPP Molecules Collectively Coupled Inside an Optical Cavity. [PDF]

J Am Chem Soc
Weight BM, Rury AS, Shao Y, Huo P.
europepmc   +1 more source

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source

<i>Ab initio</i> insights into hydrogen-rich polynuclear non-metallic superalkali cations. [PDF]

Front Chem
Srivastava AK.
europepmc   +1 more source

Deciphering Short‐Range Order in 2D Transition Metal Dichalcogenides: From Origin to Multi‐Scale Property Modulation

Advanced Science, EarlyView.
Short‐range order in 2D transition metal dichalcogenides is revealed as a new design paradigm. Driven by chemical affinity and atomic size, it governs properties across scales. Weak ordering tunes site‐resolved magnetism and d‐band centers, while strong ordering eliminates gap states to open band gaps.
Hanyu Liu, Linggang Zhu, Jian Zhou, Zhimei Sun   +3 more
wiley   +1 more source

Ab Initio Molecular Dynamics Simulations for Organic Chemists─It is About Time! [PDF]

J Am Chem Soc
Nielsen MM, Wagen CC, Gomes LA, Tantillo DJ, Lopez SA, Jacobsen EN.   +5 more
europepmc   +1 more source

Computational study of the structure of indium alloys at low temperatures using ab initio methods

Crystals are solid materials with periodic and symmetric molecular patterns. The structure of a crystalline solid determines its properties, making it essential to study its structures.
Shin, Hongsik (Jay)
core  

New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S) + H2

, 2011
New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S ...
翟红生, 韩克利
core  

Diverse Landscape of Tunable Magnetic, Topological, and Ferroelectric States in 2D Ti3Se3Te2

Advanced Science, EarlyView.
Ti3Se3Te2 emerges as a multifunctional 2D van der Waals platform. The monolayer is a dynamically stable ferromagnetic quantum anomalous Hall insulator. In bilayers, two stacking configurations yield distinct phases: AA‐stacking hosts an altermagnetic quantum spin Hall insulator, while AA′‐stacking exhibits three‐state in‐plane ferroelectricity ...
Jiangtao Yu, Jingbo Bai, Yali Yang, Shifeng Qian, Xiaotian Wang, Zhuhong Liu   +5 more
wiley   +1 more source

Direct Ab Initio Simulation of the Synthesis of BaZrO₃ and the Microstructure Impacts on Proton Transport. [PDF]

ACS Nano
Bunting RJ, Paul R, Rampal N, Wood BC, Ogitsu T, Varley JB, Pham TA.   +6 more
europepmc   +1 more source