Results 61 to 70 of about 1,180,755 (291)

DFT calculations.

, 2012
Stick-ball representation of ferroxidase center from DFT calculations superimposed on the Fe-soaked crystal structure. The ligand to Fe1 is (A) a water molecule, with mixed valence and high multiplicity; (B) a hydroxide ion, with Fe1 reduced and Fe2 ...
Weixiao Y. Wahlgren (129039), Gergely Katona (129053), Antoine Royant (129046), Hadil Omran (129040), David von Stetten (129043), Sjoerd van der Post (129050)   +5 more
core   +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

Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

Computation, 2019
We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations.
E. San-Fabián, J. C. Sancho-García
doaj   +1 more source

Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain

Data in Brief, 2022
The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti   +3 more
doaj   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2 [PDF]

, 2019
When exposed to environmental conditions, LCO can release Co cations, a known toxicant. In this study, we build on previous work (Bennett et al., Environ. Sci. Technol., 52, 5792-5802, 2018, Bennett et al., Inorg.
Diamond T., Jones, Sara E., Mason, Elizabeth D., Laudadio, Natalia, Cartagena-Gonzalez, ali, abbaspour tamijani, Robert, Hamers, Joseph W., Bennett, Zachary R., Jones, Juan A., Santana   +8 more
core   +1 more source

Robust Electrocaloric Performance Enabled by Highly‐Polar Frustrated Nanodomains in NaNbO3‐Based Ferrodistortive Relaxor

Advanced Functional Materials, EarlyView.
P4bm framework in NaNbO3‐Ba(Ti, Hf)O3 ferrodistortive relaxor entails short‐range and highly‐polar ferrodistortive orders. The abundant highly‐polar orders facilitate to increase entropy change, and robust octahedral oxygen tilt enables to impede thermal perturbations.
Feng Li, Changshun Dai, He Qi, Jiecheng Liu, Xiaoming Shi, Heng Zhou, Qiong Yang, Mingsheng Long, Lei Shan, Chunchang Wang, Jianli Wang, Zhenxiang Cheng   +11 more
wiley   +1 more source

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations

Journal of Physics: Conference Series, 2010
A short introduction to periodic bandstructure methods suitable for the calculation of Mossbauer parameters is presented. These methods are based on density functional theory (because we want to treat big and complicated systems) and must be accurate not only in the bonding region (like pseudopotential approaches), but also near the atomic nuclei since
openaire   +1 more source

Entangling remote nuclear spins linked by a chromophore [PDF]

, 2010
Molecular nanostructures may constitute the fabric of future quantum technologies, if their degrees of freedom can be fully harnessed. Ideally one might use nuclear spins as low-decoherence qubits and optical excitations for fast controllable ...
Lovett, Brendon, Anderson, Harry, Giustino, F, Karlen, SD, Briggs, G. A. D., Ardavan, A., Giustino, F., Benjamin, S.C., Henbest, KB, Briggs, GAD, Maeda, K, Henbest, K. B., Briggs, G.A.D., Lovett, BW, Gauger, EM, Karlen, S. D., Schaffry, M, Briggs, GA, Anderson, H.L., Benjamin, SC, Schaffry, M., Lovett, B. W., Giustino, Feliciano, Gauger, E. M., Anderson, HL, Maeda, K., Gauger, E.M., Benjamin, S. C., Ardavan, A, Morton, J. J. L., Benjamin, Simon, Morton, J.J.L., Filidou, V, Briggs, George, Filidou, V., Anderson, H. L., Karlen, S.D., Lovett, B.W., Morton, JJL, Henbest, K.B., Ardavan, Arzhang, Morton, JJ   +41 more
core   +1 more source

Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor

Advanced Functional Materials, EarlyView.
Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben, Nicolas Gauquelin, Arno Annys, Zhaoliang Liao, Jo Verbeeck, Guus Rijnders, Gertjan Koster   +6 more
wiley   +1 more source