Results 61 to 70 of about 305,085 (308)

Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT

, 2022
Excited-state absorption (ESA) spectra of π-conjugated compounds are frequently calculated by (quadratic response) time-dependent density functional theory, (QR) TD-DFT, often giving a reasonable representation of the experimental results despite the ...
Begoña Milián-Medina (1295832), Eliezer Fernando Oliveira (3991982), Daniel Roca-Sanjuán (1352694), Juan Carlos Roldao (8375484), Johannes Gierschner (1295835)   +4 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

DFT-MF: Enhanced deepfake detection using mouth movement and transfer learning

, 2022
DFT-MF: Enhanced deepfake detection using mouth movement and transfer ...
ST Jafar (19503787), M Al-Fawa'reh (19503781), Mousa Tayseer Mousa Ja'far (14697634), A Elhassan (19503778), M Ababneh (19503784)   +4 more
core  

An Overview of the Adaptive Robust DFT [PDF]

EURASIP Journal on Advances in Signal Processing, 2010
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Alexey A. Roenko, Vladimir V. Lukin, Igor Djurovic   +2 more
openaire   +5 more sources

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

SeungJay/DFT-CES_MD: DFT-CES

, 2022
No description ...
Seung-Jae
core   +1 more source

Identification and in silico screening of natural phloroglucinols as potential PI3Kα inhibitors: A computational approach for drug discovery

Open Chemistry
Breast cancer is the biggest cause of death among women worldwide. Natural chemicals from medicinal plants offer promise for cancer therapy. This research screens 29 Dryopteris species plant-derived chemicals, mostly phloroglucinols, for breast cancer ...
Siddique Farhan, Daoui Ossama, Ayoub Monisa, Elkhattabi Souad, Chtita Samir, Afzal Samina, Mohyuddin Abrar, Kaukab Iram, Ejaz Syeda Abida, Salamatullah Ahmad Mohammad, Ibenmoussa Samir, Wondmie Gezahign Fentahun, Bourhia Mohammed   +12 more
doaj   +1 more source

Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

Mongolian Journal of Chemistry, 2023
Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency.
Dyari Mustafa Mamand, Yousif Hussein Azeez, Hiwa Mohammad Qadr   +2 more
doaj   +1 more source

Partition-DFT on the water dimer [PDF]

The Journal of Chemical Physics, 2017
As is well known, the ground-state symmetry group of the water dimer switches from its equilibrium Cs-character to C2h-character as the distance between the two oxygen atoms of the dimer decreases below RO–O∼2.5 Å. For a range of RO–O between 1 and 5 Å, and for both symmetries, we apply Partition Density Functional Theory (PDFT) to find the unique ...
Gómez, Sara, Nafziger, Jonathan, Restrepo, Albeiro, Wasserman, Adam   +3 more
openaire   +3 more sources

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