Results 51 to 60 of about 53,912 (222)

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

Optical Excitations and Field Enhancement in Short Graphene Nanoribbons

, 2012
The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches.
Alice Ruini, Anker J., Avouris P., Barnes W., Barone V., Benisty H., Bergman D. J., Bharadwaj P., Bonaccorso F., Brongersma M. L., Cai J., Caldas M. J., Castro Neto A. H., Caterina Cocchi, Christensen J., Cocchi C., Cocchi C., Deborah Prezzi, Dewar M. J. S., Dragoman M., Eberlein T., Elisa Molinari, Enrico Benassi, Gao S., Gass M., Giannini V., Hod O., Homola J., Hwang E., Jablan M., Ju L., Kelly K., Konstantatos G., Koppens F. H. L., Kramberger C., Lal S., Lian K., Marilia J. Caldas, Matsuda K., Mishchenko E. G., Muehlschlegel P., Nakada K., Nikitin A. Y., Ozbay E., Palma C., Polman A., Prezzi D., Prezzi D., Ridley J., Schnell M., Scholes G., Schuller J., Shemella P., Son Y.-W., Stefano Corni, Stewart M. E., Stockman M., Thongrattanasiri S., Vakil A., Wang W., Wang Z., West P., Willets K., Wu J., Yan J., Yan J., Yang L., Yang X., Yasuike T.   +68 more
core   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

Deep Learning-Driven Molecular Generation and Electrochemical Property Prediction for Optimal Electrolyte Additive Design

Applied Sciences
Recently, generative models have rapidly advanced and are being applied to various domains beyond vision and large language models (LLMs). In the field of chemistry and molecular generation, deep learning-based models are increasingly utilized to reduce ...
Dongryun Yoon, Jaekyu Lee, Sangyub Lee
doaj   +1 more source

Electronic structure and carrier transfer in B-DNA monomer polymers and dimer polymers: Stationary and time-dependent aspects of wire model vs. extended ladder model

, 2016
We employ two Tight-Binding (TB) approaches to study the electronic structure and hole or electron transfer in B-DNA monomer polymers and dimer polymers made up of $N$ monomers (base pairs): (I) at the base-pair level, using the on-site energies of base ...
Chatzieleftheriou, M., Kaklamanis, K., Lambropoulos, K., Lopp, R., Morphis, A., Simserides, C., Tassi, M., Theodorakou, M.   +7 more
core   +1 more source

Intrabandgap States Engineering in Functionalized Nanodiamond to Generate Solvated Electrons for Photocatalysis Under Solar Illumination

Advanced Functional Materials, EarlyView.
The negative electron affinity of diamond allows to emit highly reductive electrons. By introducing intra‐bandgap states and an optimized electron transfer mechanism by surface functionalization with Ru(bpy)3, the formation of solvated electrons is achieved upon solar irradiation.
Benjamin Kiendl, Arsène Chemin, Adam H. Day, Rocio B. Rodriguez, Sneha Choudhury, Franziska Buchner, Kaan Atak, Christoph Merschjann, Emina Hadzifejzovic, Tim D. W. Claridge, Karin Larsson, Amélie Venerosy, Mailis M. Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas J. S. Schubert, Hugues A. Girard, Jean‐Charles Arnault, John S. Foord, Tristan Petit, Anke Krueger   +20 more
wiley   +1 more source

New Charge Transfer Complexes of K⁺-Channel-Blocker Drug (Amifampridine; AMFP) for Sensitive Detection; Solution Investigations and DFT Studies

Molecules, 2021
UV–Vis spectroscopy was used to investigate two new charge transfer (CT) complexes formed between the K+-channel-blocker amifampridine (AMFP) drug and the two π-acceptors 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) and tetracyanoethylene (TCNE) in ...
Reem M. Alghanmi, Maram T. Basha, Saied M. Soliman, Razan K. Alsaeedi   +3 more
doaj   +1 more source

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +1 more source

Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

eXPRESS Polymer Letters, 2009
The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
doaj   +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