Results 121 to 130 of about 22,644 (262)

Transport through correlated systems with density functional theory

, 2017
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems.
Kurth, S., Stefanucci, G.
core   +1 more source

Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach

Journal of Molecular Modeling
In a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway.
Courbière, Bastien, Pilmé, Julien
openaire   +3 more sources

Mesoporous Carbon Thin Films with Large Mesopores as Model Material for Electrochemical Applications

Advanced Functional Materials, EarlyView.
Mesoporous carbon thin films possessing 70 nm mesopores are prepared on titanium substrates by soft templating of resol resins with a self‐synthesized poly(ethylene oxide)‐block‐poly(hexyl acrylate) block copolymer. A strategy to avoid corrosion of the metal substrate is presented, and the films are extensively characterized in terms of morphology ...
Lysander Q. Wagner, Joshua Schober, Pascal Dippell, Chantal Glatthaar, Smail Mekhilef, David Schäfer, Hannes Hergert, Marcus Rohnke, Matthias T. Elm, Bernd M. Smarsly   +9 more
wiley   +1 more source

Experimental and theoretical insights into the stability and reactivity of Isatin-derived Schiff bases

Next Materials
This study explores the stability and reactivity of two isatin-derived Schiff bases, ISSB1 and ISSB2, via experimental and computational approaches.
C. Raksha, N. Ansiya, Jayasree Elambalassery, Akhil Sivan   +3 more
doaj   +1 more source

Overcoming the Stability Issue for Hydrophobic Hole Transporting Layers Utilized in Tin‐Lead Perovskite and Tandem Solar Cells

Advanced Functional Materials, EarlyView.
A non‐annealed process is developed for non‐PEDOT:PSS inverted tin‐lead perovskite solar cells to attain PCE 22.67% for the PTAA‐based device. When PTAA is applied in an all‐perovskite tandem solar cell, a record efficiency of 28.14% is obtained with great stability for the efficiency maintaining 96% of its original value for 500 h under one‐sun ...
Chun‐Hsiao Kuan, Xianyuan Jiang, Qilin Zhou, Xin Wen, Sung‐Fu Hung, Hsin‐Lung Chen, Yun‐Sheng Shih, Sudhakar Narra, Mingyu Ma, Jau‐Wern Chiou, Jhih‐Min Lin, Yi Hou, Eric Wei‐Guang Diau   +12 more
wiley   +1 more source

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies. [PDF]

PLoS One, 2022
Gowtham HG, Murali M, Singh SB, Shivamallu C, Pradeep S, Shivakumar CS, Anandan S, Thampy A, Achar RR, Silina E, Stupin V, Ortega-Castro J, Frau J, Flores-Holguín N, Amruthesh KN, Kollur SP, Glossman-Mitnik D.   +16 more
europepmc   +1 more source

In Materia Shaping of Randomness with a Standard Complementary Metal‐Oxide‐Semiconductor Transistor for Task‐Adaptive Entropy Generation

Advanced Functional Materials, EarlyView.
This study establishes a materials‐driven framework for entropy generation within standard CMOS technology. By electrically rebalancing gate‐oxide traps and Si‐channel defects in foundry‐fabricated FDSOI transistors, the work realizes in‐materia control of temporal correlation – achieving task adaptive entropy optimization for reinforcement learning ...
Been Kwak, Ryun‐Han Koo, Youngchan Cho, Changhyeon Han, Dongbin Kim, Soi Jeong, Yunho Shin, Joonhyeok Choi, Jiseong Im, Jonghyun Ko, Jong‐Ho Lee, Jangsaeng Kim, Youngho Kang, Wonjun Shin, Daewoong Kwon   +14 more
wiley   +1 more source

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies. [PDF]

Molecules, 2022
Murali M, Gowtham HG, Shilpa N, Krishnappa HKN, Ledesma AE, Jain AS, Shati AA, Alfaifi MY, Elbehairi SEI, Achar RR, Silina E, Stupin V, Ortega-Castro J, Frau J, Flores-Holguín N, Amruthesh KN, Shivamallu C, Kollur SP, Glossman-Mitnik D.   +18 more
europepmc   +1 more source

Toward Scalable Solutions for Silver‐Based Gas Diffusion Electrode Fabrication for the Electrochemical Conversion of CO2 – A Perspective

Advanced Functional Materials, EarlyView.
In this study, the preparation techniques for silver‐based gas diffusion electrodes used for the electrochemical reduction of carbon dioxide (eCO2R) are systematically reviewed and compared with respect to their scalability. In addition, physics‐based and data‐driven modeling approaches are discussed, and a perspective is given on how modeling can aid ...
Simon Emken, K. Ashoke Raman, Alexander Bauer, Violeta Karyofylli, Eva Jodat, André Karl, Rüdiger‐A. Eichel   +6 more
wiley   +1 more source

Atomic‐Level Dual‐Cation Engineering Enables High‐Performance Na4VMn(PO4)3 Cathodes for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
Dual‐cation site engineering unlocks stable and fast sodium storage in Na4VMn(PO4)3 cathodes. Li+ at Na2 suppresses Jahn‐Teller distortion, while K+ at Na1 expands ion channels, enabling synchronized V/Mn redox and quasi‐single‐phase kinetics. This atomic‐level strategy achieves ultralong cycling stability, high‐rate capability, and full cell viability
Jiaze Sun, Xiaoyu Hu, Xianhe Meng, Nengjun Yu, Qiaoling Kang, Lijing Yan, Meiqiang Fan, Chubin Wan, Tingli Ma   +8 more
wiley   +1 more source