Results 81 to 90 of about 49,207 (274)

Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent

Heliyon, 2020
An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G ...
Bindesh Kumar Shukla, Umesh Yadava
doaj   +1 more source

Towards Structure-Property-Function Relationships for Eumelanin

, 2005
We discuss recent progress towards the establishment of important structure-property-function relationships in eumelanins - key functional bio-macromolecular systems responsible for photo-protection and immune response in humans, and implicated in the ...
Ben J. Powell, Bolivar-Marinez, Boulton, Burkhart, Clancy, Crippa, da Silva, Damjanovic, Evan G. Moore, Forest, Gallas, Galvao, Hanyz, Il'ichev, Jastrzebska, Jennifer Riesz, Jung, Kipp, Kozikowski, Lakowicz, Longuet-Higgins, Mark R. Pederson, McGinnes, Meredith, Meredith, Nighswander-Rempel, Nighswander-Rempel, Nofsinger, Nofsinger, Paul Meredith, Pederson, Powell, Powell, Pullman, Richmond, Rosei, Sarna, Stark, Stark, Stark, Stephen P. Nighswander-Rempel, Teuchner, Tran, Wolbarsht, Zajac, Zhang, Zucca   +46 more
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

Terthiophene on Au(111): A scanning tunneling microscopy and spectroscopy study

Beilstein Journal of Nanotechnology, 2011
Terthiophene (3T) molecules adsorbed on herringbone (HB) reconstructed Au(111) surfaces in the low coverage regime were investigated by means of low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS) under ultra-high vacuum conditions.
Berndt Koslowski, Anna Tschetschetkin, Norbert Maurer, Elena Mena-Osteritz, Peter Bäuerle, Paul Ziemann   +5 more
doaj   +1 more source

Transport in a fullerene terminated aromatic molecular device

Journal of Science: Advanced Materials and Devices, 2018
In this work, we propose fullerene molecule C20 as an anchor to fabricate a robust aromatic molecular junction. The electron transport properties of this fullerene terminated aromatic molecular device at zero bias and finite bias voltage are investigated
Rupan Preet Kaur, Derick Engles
doaj   +1 more source

Spectral, DFT studies, molecular docking and antibacterial activity of Schiff base derived from furan-2-carbaldehyde and their metal (II) complexes

Journal of the Turkish Chemical Society, Section A: Chemistry, 2020
Metal (II) complexes of Cobalt(II) (1), Copper(II) (2), Nickel(II) (3), and Zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1H NMR, magnetic susceptibility measurements ...
Manjuraj T, Yuvaraj TCM, Jayanna N D, Shreedhara S H, Sarvajith M S.   +4 more
doaj   +1 more source

Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional

, 2012
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation theory within the GW approximation.
E. K. U. Gross, Jeffrey B. Neaton, Jochen Autschbach, Leeor Kronik, Niranjan Govind, R. M. Martin, Roi Baer, Sahar Sharifzadeh, Sivan Refaely-Abramson, W. A. Harrison, W. G. Aulbur   +10 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

Investigation on Structural, Relative Stable, and Electronic Properties of Binary AlnLin (n = 2 – 12) Clusters through Density Functional Theory

Medžiagotyra, 2019
In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 – 12) clusters were investigated by density functional theory (DFT).
Lei SHI, Zhiqiang ZHOU, Tao QU, Dachun LIU, Xiumin CHEN, BaoQiang XU, Bin YANG, Yongnian DAI   +7 more
doaj   +1 more source

A new charge-transfer complex in UHV co-deposited tetramethoxypyrene and tetracyanoquinodimethane

, 2010
UHV-deposited films of the mixed phase of tetramethoxypyrene and tetracyanoquinodimethane (TMP1-TCNQ1) on gold have been studied using ultraviolet photoelectron spectroscopy (UPS), X-ray-diffraction (XRD), infrared (IR) spectroscopy and scanning ...
C. Felser, C. J. Cramer, D. Chercka, G. Schönhense, H. J. Elmers, J. M. Williams, K. Medjanik, K. Müllen, M. Baumgarten, M. Huth, M. Rudloff, S. A. Nepijko, S. M. Sze, S. Naghavi, S. Perkert, T. Methfessel, V. Solovyeva   +16 more
core   +1 more source