Results 221 to 230 of about 1,610,034 (354)

Thermodynamic modeling of the Th-In system using a hybrid approach combining CALPHAD and ab initio calculations

Nadia Namat, Khadija Achgar, Fatima Zahra Chrifi-Alaoui, Fatima-ezzahra Kerkoubi, Fadoua El Aissaoui, Meriam Boulgana, Tiskatine Rachid, Mohamed Idbenali   +7 more
openalex   +1 more source

Matrix-free algorithms for fast ab initio calculations on distributed CPU architectures using finite-element discretization [PDF]

Gourab Panigrahi, Phani Motamarri
openalex   +1 more source

Harnessing Li‐Ion Binding Energy for Solvation‐Guided Electrolyte Additive Design and Robust Solid Electrolyte Interphase Reinforcement

Advanced Science, EarlyView.
A solvation‐guided design strategy for electrolyte additives is established, identifying Li‐ion binding energy as a crucial determinant for effective interface reinforcement. ABSTRACT The rational design of electrolyte systems is essential for stabilizing the electrode−electrolyte interface to enhance the electrochemical performance of lithium‐ion ...
Jooeun Byun, Ho Yeon Jang, Myung‐Jun Kwak, Chae Rim Lee, Chihyun Hwang, Seoin Back, Hyun‐seung Kim   +6 more
wiley   +1 more source

Approaches to ab-initio GIPAW-DFT calculations of NMR parameters in disordered materials

Stephen Paul Day
openalex   +1 more source

Triple‐Helix Biomolecules Construct Self‐Adaptive Multi‐Phase Interfaces for Dendrites Immunized Zinc Metal Anodes

Advanced Science, EarlyView.
A bio‐derived triple‐helix framework enables adaptive interphase engineering for aqueous Zn metal batteries. Directional Zn2+ migration channels and dynamic transformation into β‐sheet domains construct an optimized solid electrolyte interphase with flexible–rigid synergy, delivering dendrite‐free Zn deposition and exceptional long‐term battery cycling
Tianyi Wang, Jiahui Lu, Wei Gu, Jianfei Shi, Yuting Qin, Jian Yang, Di He, Zixia Lin, Jiabao Li, Bing Sun, Guoxiu Wang, Chengyin Wang   +11 more
wiley   +1 more source

Studying the Hemibond: High-Level <i>Ab Initio</i> Calculations on Complexes of Atomic Fluorine with Halogenated Organic Molecules. [PDF]

J Phys Chem A
Bucher G.
europepmc   +1 more source

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys. [PDF]

ACS Omega, 2020
Cao Long V, Duong Quoc V, Nguyen Trong D.   +2 more
europepmc   +1 more source

High-Throughput Calculation of Ab Initio Data for Automated Kinetic Model Development

Andreas V. Copan
openalex   +1 more source

TiO6 as a Compensatory Structural Unit in Co‐Free, High‐Ni Layered Oxide for Durable Lithium‐Ion Batteries

Advanced Science, EarlyView.
Ti substitution stabilizes Co‐free high‐Ni layered oxides through both structural and electronic effects. TiO6 octahedra act as compensatory structural units that help interrupt cooperative Jahn–Teller distortion and suppress detrimental phase transitions, while the electron‐withdrawing inductive effect of Ti stabilizes the oxygen lattice. As a result,
Bixian Ying, Zhenjie Teng, Jun Wang, Honghong Tian, Charlotte von Petersdorff‐Campen, Rommel T. Tolla, Iuliia Mikulska, Linus Voigt, Sascha Nowak, Verena Naber, Alexander Schökel, Yuanming Liu, Michael Merz, Peter Nagel, Stefan Schuppler, Katja Frenzel, Adrian Jonas, Lena Mathies, Martin Winter, Karin Kleiner   +19 more
wiley   +1 more source

Theoretical Study of Ground-State Barium-Rare Gas Van der Waals Complexes: Combining Rule Modeling and Ab Initio Calculations. [PDF]

ACS Omega
Saidi S, Bejaoui M, Berriche H.
europepmc   +1 more source