Results 81 to 90 of about 96,682 (290)

Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

, 2011
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank.
Rudberg, Elias
core   +1 more source

Establishing a Model Precursor System: Over a Decade of Research on Carbon Dots from the Citric Acid‐Urea System

Advanced Functional Materials, EarlyView.
The citric acid/urea (CA‐Urea) precursor system offers a versatile, scalable route to carbon dots with tunable luminescence and multifunctionality. Mechanistic insights into precursor chemistry and reaction parameters have enabled doping, surface modification, and hybridization strategies, yielding CDs for luminescent devices, sensing, catalysis ...
Yupeng Liu, Zhiqi Cai, Xiangxin Sun, Hanyi Zhang, Yiming Hao, Jun Wu, Zekun Yan, Xue Wu, Yiqi Liang, Liming Wang, Songnan Qu   +10 more
wiley   +1 more source

Switching and Rectification of a Single Light-sensitive Diarylethene Molecule Sandwiched between Graphene Nanoribbons

, 2011
The 'open' and 'closed' isomers of the diarylethene molecule that can be converted between each other upon photo-excitation are found to have drastically different current-voltage characteristics when sandwiched between two graphene nanoribbons (GNRs ...
Cai, Yongqing, Feng, Yuan Ping, Zhang, Aihua, Zhang, Chun   +3 more
core   +1 more source

Toward Stable Multivalent Metal Batteries: Understanding the Interfacial Chemistry for Magnesium and Calcium Metal Anodes

Advanced Functional Materials, EarlyView.
Interphase chemistry governs the stability of multivalent metal batteries. We summarize state‐of‐the‐art developments in calcium and magnesium metal batteries by focusing on the correlation among electrolytes, interphase layers, and the electrochemical performance of corresponding metal anodes.
Huijun Lin, Qi Meng, Juncai Long, Chuheng Cao, Zheng‐Long Xu   +4 more
wiley   +1 more source

Synthesis Cytotoxic Effect and DFT Investigation of some Benzoyl Thiourea Compounds

Proceedings of the International Conference on Applied Innovations in IT
Benzoyl thiourea derivatives have garnered significant interest due to their diverse biological and pharmacological properties. A series of benzoyl thiourea derivatives (L1–L5) were synthesized using 4-nitrobenzoyl chloride and 4-methoxybenzoyl chloride ...
Ahmed Hamed Al-Yaqoubi, Rafid H. Al-Asadi   +1 more
doaj   +1 more source

Evaluation of using hardening soil model for predicting wall deflections caused by deep excavation: A case study at the Ho Chi Minh metro line 1, Vietnam [PDF]

Archives of Civil Engineering
The goal of this study is to assess the application of the Hardening soil model in predicting the deformation of retaining walls of excavations in 2D and 3D finite element analysis at the Ho Chi Minh Metro project.
Luc Manh Bui, Li Wu, Yao Cheng, Dao Jun Dong   +3 more
doaj   +1 more source

Engineering Negative Differential Conductance with the Cu(111) Surface State

, 2011
Low-temperature scanning tunneling microscopy and spectroscopy are employed to investigate electron tunneling from a C60-terminated tip into a Cu(111) surface.
B. W. Heinrich, D.-J. Choi, L. Limot, M. V. Rastei, R. L. Carter, T. Frederiksen   +5 more
core   +1 more source

Temperature‐Robust Interphase Enables Carboxylate‐Ester Electrolyte for Stabilizing High‐Voltage Sodium Batteries

Advanced Functional Materials, EarlyView.
A synergistic electrolyte engineering strategy of employing ethyl acetate (EA) with vinylene carbonate (VC) as multifunctional additives is initially pioneered, making various as‐prepared high‐voltage wide‐temperature sodium batteries work well via the formation of a gradient and temperature‐robust interphase.
Huihua Li, Shuaijie Chang, Hongxu Qu, Jian Wang, Fanglin Wu, Minghua Chen, Huang Zhang   +6 more
wiley   +1 more source

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

, 2009
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system ...
Baruah, T., Manghi, F., Pederson, M. R., Rozzi, C. A., Rubio, A., Spallanzani, N., Varsano, D.   +6 more
core   +1 more source

Investigation of Halogen Substitution Effects in π‐Conjugated Organic Ligands of Chiral Hybrid Perovskites on Their Chiroptical Activity

Advanced Functional Materials, EarlyView.
The role of novel thiophene‐based ligands with halogen substitutions in enhancing the chiroptical and optoelectronic properties of 2D chiral HOIPs has been investigated. By tailoring ligand design, enhanced CD and CPL properties are achieved, with improved CPL discrimination in photodetectors.
Boesung Kwon, Doyeong Yeo, In‐Chul Hwang, In Hwan Jung, Joon Hak Oh   +4 more
wiley   +1 more source