Results 111 to 120 of about 22,644 (262)

Basics of the density functional theory

AIMS Materials Science, 2017
The density functional theory (DFT) established itself as a well reputed way to compute the electronic structure in most branches of chemistry and materials science.
Jean-Louis Bretonnet
doaj   +1 more source

Spin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

, 2016
The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra.
Gordon, Elijah E., Köhler, Jürgen, Whangbo, Myung-Hwan, Xiang, Hongjun   +3 more
core   +1 more source

Maya Blue‐Inspired Hybrid Coating for Robust and Superhydrophilic Solar Evaporators Using Commercial Black Acrylic Paint

Advanced Functional Materials, EarlyView.
This study demonstrates a Maya blue‐inspired hybrid solar evaporator using commercial black acrylic paint, achieving 98% solar‐thermal conversion efficiency and 2.39 kg m−2 h−1 water evaporation rate through a durable, hydrophilic organic–inorganic structure that enables scalable, cost‐effective desalination and wastewater purification.
Dao Thi Dung, Do Van Lam, Young Kim, Wonzee Jung, Kanghoon Yim, Seung‐Mo Lee   +5 more
wiley   +1 more source

Fitness landscapes in natural rocks system evolution: A conceptual DFT treatment#

Journal of Chemical Sciences, 2012
The chemical reactivity descriptors, such as electronegativity, hardness and electrophilicity of major oxides computed from density functional theory are reported in this paper. These parameters are plotted within a fitness landscape diagram, showing that the principles of minimum electrophilicity (MEP) and maximum hardness (MHP) act as guides towards ...
SOMA DULEY, JEAN-LOUIS VIGNERESSE, PRATIM KUMAR CHATTARAJ   +2 more
openaire   +2 more sources

‘Oxygen Bound to Magnesium’ as High Voltage Redox Center Causes Sloping of the Potential Profile in Mg‐Doped Layered Oxides for Na‐Ion Batteries

Advanced Functional Materials, EarlyView.
Na‐ion batteries ‐ Impact of doping on the oxygen redox: The sloping potential of NaMg0.1Ni0.4Mn0.5O2 above 4.0 V is caused by a new redox center (arising from the ‘O bound to Mg’), having a higher potential but being more irreversible compared to the ‘O bound to Ni’.
Yongchun Li, Konstantin Köster, Katherine A. Mazzio, Yanan Sun, Annica I. Freytag, Deniz Wong, Christian Schulz, Götz Schuck, Volodymyr Baran, Alba San Jose Mendez, Marcin Zając, Payam Kaghazchi, Philipp Adelhelm   +12 more
wiley   +1 more source

Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate

Computation
In the search to cover the urgent need to combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated from the plant Helichrysum caespititium of the Asteraceae family, is used in traditional ...
Andrea Moreno-Ceballos, María Eugenia Castro, Norma A. Caballero, Liliana Mammino, Francisco J. Melendez   +4 more
doaj   +1 more source

Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide. [PDF]

Front Chem, 2022
Rangel-Galván M, Castro ME, Perez-Aguilar JM, Caballero NA, Melendez FJ.   +4 more
europepmc   +1 more source

Multiple Unpinned Dirac Points in Group-Va Single-layers with Phosphorene Structure

, 2016
Emergent Dirac fermion states underlie many intriguing properties of graphene, and the search for them constitute one strong motivation to explore two-dimensional (2D) allotropes of other elements.
Chang, Guoqing, Chen, Weiguang, Feng, Yuan Ping, Guan, Shan, Jiang, Jianzhong, Jiang, Yinzhu, Kawazoe, Yoshiyuki, Lin, Hsin, Lu, Yunhao, Wang, Xue-sen, Yang, Shengyuan A., Zhou, Di   +11 more
core   +1 more source

Melt Grafting of Geometry‐Tailored Voltage Stabilizers for High‐Performance Polypropylene Insulation

Advanced Functional Materials, EarlyView.
A scalable one‐step melt grafting strategy is developed to enhance the dielectric properties of isotactic polypropylene by covalently incorporating thermally stable aromatic voltage stabilizers. This solvent‐free approach improves volume resistivity and DC breakdown strength through deep trap formation and charge localization, offering a sustainable ...
Nazirul Mubin bin Normansah, Taehoon Kwon, Hana Kim, Shin‐Ki Hong, Seung Won Lee, Se Hee Lee, Ik‐Su Kwon, Masahiro Kozako, Minhee Kim, Seunggun Yu   +9 more
wiley   +1 more source

Selective Charge Injection via Topological van der Waals Contacts for Barrier‐Free p‐Type TMD Transistors

Advanced Functional Materials, EarlyView.
 Topological van der Waals contacts represent a new class of electrodes for 2D semiconductors, enabling precise control of the Schottky barrier height (SBH) and contact resistance (RC) through interlayer distance and orbital hybridization engineering. In Se‐based transition metal dichalcogenides, these contacts achieve an ultralow SBH of 7 meV, RC of 0.
Soheil Ghods, Ho‐Chan Jang, Jun‐Hui Choi, Min Woo Kim, Hyunjin Lee, Tae‐Hoon Kim, Keun Heo, Hyung Jun Kwun, Taehun Lee, Yoon Kyeung Lee, Sang Hoon Lee, Seung‐Il Kim, Woonhyuk Baek, Sukang Bae, Ji‐Yun Moon, Jae‐Hyun Lee   +15 more
wiley   +1 more source