Results 231 to 240 of about 1,006,885 (295)

The CP2K Program Package Made Simple. [PDF]

J Phys Chem B
Iannuzzi M, Wilhelm J, Stein F, Bussy A, Elgabarty H, Golze D, Hehn AS, Graml M, Marek S, Gökmen BS, Schran C, Forbert H, Khaliullin RZ, Kozhevnikov A, Taillefumier M, Meli R, Rybkin VV, Brehm M, Schade R, Schütt O, Pototschnig JV, Mirhosseini H, Knüpfer A, Marx D, Krack M, Hutter J, Kühne TD.   +26 more
europepmc   +1 more source

Synchrotron Radiation for Quantum Technology

Advanced Functional Materials, EarlyView.
Materials and interfaces underpin quantum technologies, with synchrotron and FEL methods key to understanding and optimizing them. Advances span superconducting and semiconducting qubits, 2D materials, and topological systems, where strain, defects, and interfaces govern performance.
Oliver Rader, Sakura Pascarelli, Klaus Attenkofer, Anna A. Makarova, Karsten Holldack, Kai Rossnagel, Kristiaan Temst, George Kourousias, Stefano Carretta, Caterina Biscari, Helmut Dosch   +10 more
wiley   +1 more source

Electronic and Optical Properties of Transition-Metal-Modified BiFeO₃: A First Principles Study. [PDF]

Materials (Basel)
Aslla Quispe AP, Huamani Aslla LC, Barzola Moscoso B, Clemente Arenas MD, Rivera PH, Guerra JDS.   +5 more
europepmc   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source

Materials Informatics Framework for Accelerated Discovery of High-Refractive-Index 2D Materials. [PDF]

ACS Nano
Klimova LA, Kruglov IA, Ermolaev GA, Grudinin D, Arsenin A, Volkov VS, Novoselov KS.   +6 more
europepmc   +1 more source

Unlocking Ultra‐Long Cycle Stability of Li Metal Electrode by Separators Modified by Porous Red Phosphorus Nanosheets

Advanced Functional Materials, EarlyView.
Coating the standard polypropylene separator with a porous red phosphorous nanosheet greatly improves cycling performance in Li electrode cells. The phosphorus‐based surface chemistry deactivates electrolyte solvent decomposition and enhances the cleavage of F‐containing salt, resulting in an inorganic‐dominated electrolyte interphase (SEI) composition
Jiangpeng Wang, Mingzi Sun, Feng Lang, Zhijun Cai, Xitao Hu, Yao Gao, Chao Lin, Xueqiang Zhang, Bolong Huang, Quan Li   +9 more
wiley   +1 more source

Understanding the formation mechanism and structural aspects of anti-cancer drug platinum uracil blue by quantum chemical studies. [PDF]

RSC Adv
Ghatak A, Banerjee S.
europepmc   +1 more source

Substituent Effects in the Thermal Decomposition of 1,2,4-Triazol-3(2H)-Ones and Their Thione Analogues: A DFT Study with Functional Performance. [PDF]

Molecules
Ipanaque-Chávez R, Loroño M, Cordova-Sintjago T, Paz JL.   +3 more
europepmc   +1 more source

Quantum computation of the electronic structure of some prototype solids. [PDF]

Sci Rep
Khandelwal N, Verma N, Jamdagni P, Kumar A.   +3 more
europepmc   +1 more source

A Method for the Analysis of the Symmetry of Excited States from GW-BSE. [PDF]

Int J Mol Sci
Maymoun M, Alrahamneh MJ, Saccomani A, Tolbatov I, Umari P.   +4 more
europepmc   +1 more source