Results 161 to 170 of about 515,767 (328)

CF₂XCF₂X and CF₂XCF₂• Radicals (X = Cl, Br, I): Ab Initio and DFT Studies and Comparison with Experiments [PDF]

, 2001
Hyotcherl Ihee, Jeremy Kua, William A. Goddard, Ahmed H. Zewail   +3 more
openalex   +1 more source

The Frontiers of Aqueous Zinc–Iodine Batteries: A Comprehensive Review on Mechanisms, Optimization, and Industrial Prospects

Advanced Functional Materials, EarlyView.
This review provides an in‐depth understanding of all theoretical reaction mechanisms to date concerning zinc–iodine batteries. It revisits the inherent issues and solutions of zinc–iodine batteries from the perspective of industrial application. By integrating existing examples of energy storage applications, it identifies the challenges faced on the ...
Haokun Wen, Hanyu Wen, Ying Sun, Jiazhuo Li, Changlei Zhuang, Minghui Liu, Hui Li, Hua Fan, Bosi Yin, Siwen Zhang, Tianyi Ma   +10 more
wiley   +1 more source

Structure and conformational stability of XC(O)OY (X, Y=F and Cl) molecules – ab initio and DFT studies

, 1999
P. Kolandaivel, Sundaram Arulmozhiraja
openalex   +1 more source

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source

A Comprehensive DFT API for Scientific Computing [PDF]

, 2001
Ping Tang
openalex   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

Computer simulation of defibrillation threshold (DFT) for pre-cordial electrodes replacing the RV electrode [PDF]

, 2001
K.F.A.A. Smits, Marek Malík
openalex   +1 more source

Identification and Reversible Optical Switching of NV+ Centers in Diamond

Advanced Functional Materials, EarlyView.
NV+ centers in diamond are predicted to coexist with NV0 and NV– centers, but direct experimental confirmation remains challenging. Using positron annihilation spectroscopy with in situ light illumination, a charge transition NV+/0 is observed at 1.234(8) eV.
Marcel Dickmann, Lucian Mathes, Ricardo Helm, Vassily Vadimovitch Burwitz, Werner Egger, Johannes Mitteneder, Christoph Hugenschmidt, Peter Sperr, Maik Butterling, Maciej Oskar Liedke, Andreas Wagner, Joachim Dorner, Thomas Schwarz‐Selinger, Günther Dollinger   +13 more
wiley   +1 more source

One-Electron Reduction Product of a Biphosphinine Derivative and of Its Ni⁽⁰⁾ Complex: Crystal Structure, EPR/ENDOR, and DFT Investigations on (tmbp)^•- and [Ni(tmbp)₂]^•-

, 2000
Sylvie Choua, Helena Sidorenkova, Théo Berclaz, Michel Geoffroy, Patrick Rosa, Nicolas Mézailles, Louis Ricard, François Mathey, Pascal Le Floch   +8 more
openalex   +2 more sources

A CLOSE ACCORD ON DFT BASED FREQUECY AND PHASOR ESTIMATORS USED IN NUMERICAL RELAYS [PDF]

, 2001
H.A. Darwish
openalex   +1 more source