Results 21 to 30 of about 149,322 (236)

Theoretical Study of the Use of Cyano Acid Derivatives as Electron Acceptors in Cyanidin as Compounds of Dye Sensitized Solar Cells (DSSC)

Jurnal Kimia Sains dan Aplikasi, 2019
Theoretical study of the use of cyano acid derivatives as electron acceptor groups in cyanidine as dye compounds of dye sensitized solar cells (DSSC) has been carried out based on energy parameters of HOMO-LUMO, LUMO electron localization, spectra, light
Muhammad Nur Maulidin Mahmud, Sudarlin Sudarlin   +1 more
doaj   +1 more source

Visualization and Comprehension of Electronic and Topographic Contrasts on Cooperatively Switched Diarylethene-Bridged Ditopic Ligand

Nanomaterials, 2022
Diarylethene is a prototypical molecular switch that can be reversibly photoisomerized between its open and closed forms. Ligands bpy-DAE-bpy, consisting of a phenyl-diarylethene-phenyl (DAE) central core and bipyridine (bpy) terminal substituents, are ...
Imen Hnid, Lihao Guan, Elarbi Chatir, Saioa Cobo, Frédéric Lafolet, François Maurel, Jean-Christophe Lacroix, Xiaonan Sun   +7 more
doaj   +1 more source

Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.

Acta Chimica Slovenica, 2020
Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LANL2DZ level portrait it as a promising candidate for a complexing agent for cadmium (II) ion (Cd2+) and cadmium sulfide (CdS).
Armando G Rojas-Hernandez, Aned De Leon, Rafael A Sabory-Garcia, Rafael Ramirez-Bon, Dainet Berman-Mendoza, Santos J Castillo   +5 more
doaj   +1 more source

Ion–solvent chemistry in lithium battery electrolytes: From mono-solvent to multi-solvent complexes

Fundamental Research, 2021
The building of safe and high energy-density lithium batteries is strongly dependent on the electrochemical performance of working electrolytes, in which ion–solvent interactions play a vital role. Herein, the ion–solvent chemistry is developed from mono-
Xiang Chen, Nan Yao, Bo-Shen Zeng, Qiang Zhang   +3 more
doaj   +1 more source

Synthesis, photophysical properties and DFT studies of 2-(3-cyano-4-((2-(4,6-dimethyl-5-nitro-1H-pyrazolo[3,4-b]pyridin-3-yl)hydrazono)methyl)-5,5-dimethylfuran-2(5H)-ylidene)malononitrile dye

Journal of Saudi Chemical Society, 2022
The chromophore 2-(3-cyano-4-((2-(4,6-dimethyl-5-nitro-1H-pyrazolo[3,4-b]pyridin-3-yl) hydrazono)methyl)-5,5-dimethylfuran-2(5H)-ylidene)malononitrile (PPHTCF) was synthesized through coupling of diazotized 3-amino-4,6-dimethyl-5-nitropyrazolo[3,4-b ...
Hana M. Abumelha, Abrar Bayazeed, Omaymah Alaysuy, Amerah Alsoliemy, Arwa Alharbi, Turki M. Habeebullah, Nashwa M. El-Metwaly   +6 more
doaj   +1 more source

Homo naledi, a new species of the genus Homo from the Dinaledi Chamber, South Africa [PDF]

, 2015
Homo naledi is a previously-unknown species of extinct hominin discovered within the Dinaledi Chamber of the Rising Star cave system, Cradle of Humankind, South Africa.
Deane, A., Congdon, Kimberly, Congdon, K.A., Matthew W. Tocheri (7247075), Delezene, LK, Lee R Berger, Debra Bolter (7245923), Meyer, Marc R, Drapeau, M, Elliott, Marina C., Garvin, H.M., Musiba, Charles, VanSickle, Caroline, Cofran, Z.D., Matthew W. Tocheri, Berger, Lee R, Harcourt-Smith, W., Drapeau, M., Garcia-Martinez, D., Schroeder, Lauren, Joel D Irish, Ackermann, Rebecca R, Deane, AS, Churchill, SE, Marchi, D., Scott, J.E., Green, David J., Delezene, L., Nalla, S, Scott, J. E., Charles M Musiba, Bogin, Barry, Zipfel, Bernard, Ashley Kruger, Caroline VanSickle (7247078), Brophy, J, Comunicación MNCN, Jill E. Scott (3315741), Garvin, H., Throckmorton, Z, Brophy, Juliet, Delezene, Lucas K, Cameron, N, Cofran, Zachary D, William Harcourt-Smith, Williams, S.A., Ackermann, R., Berger, L., Churchill, S., de Ruiter, D., DeSilva, J., Scott, J., Williams, S., Skinner, M. ; https://orcid.org/, Ackermann, R.R., Peter Schmid, Garvin, HM, Pianpian Wei (7247081), Garcia-Martinez, Daniel, Heather M. Garvin (3315735), Walker, Christopher, Ackermann, Rebecca R., Pianpian, Wei, Zachary Throckmorton, Barry Bogin (1249749), Laird, Myra, Caroline VanSickle, Scott, JE, Irish, J.D., Michelle Drapeau, Tocheri, M.W., Steven E Churchill, David J. Green (7247045), Berger, LR, Wei, P, Garcia-Martinez, D, Radovcic, D, Williams, SA, Debra Bolter, Lauren Schroeder (668743), Congdon, Kimberly A, de Ruiter, DJ, Wei, P., Jeremy M DeSilva, Churchill, S.E., Orr, Caley M, Gurtov, A., Negash, E.W., Congdon, KA, Hawks, J, Congdon, Kimberly A., Bolter, Debra, Zachary D Cofran, Enquye W Negash, Alia Gurtov (7247048), Schmid, Peter, Heather M Garvin, Deane, A. S., John Hawks (440171), Scott A. Williams (7247006), Berger, Lee R., Deane, Andrew S, Feuerriegel, E.M., Laird, MF, Noel Cameron, Bolter, D., Ashley Kruger (819629), Williams, Scott A., Mana Dembo (3315732), Drapeau, Michelle, Ackermann, R, Musiba, Charles M, Berger, L.R., Churchill, S. E., Marchi, D, Musiba, Charles M., Churchill, Steven E., Feuerriegel, E. M., Garvin, Heather M, Gurtov, Alia, Cameron, N., Laird, M., Meyer, MR, Markus Bastir (461211), Rebecca R Ackermann, Lucas K. Delezene (7247000), Meyer, Marc R., Congdon, K., DeSilva, JM, Feuerriegel, Elen, Borphy, Juliet, Daniel Garcia-Martinez, Holliday, Trenton W, Walker, C., Peter Schmid (81036), Mana Dembo, Damiano Marchi, Congdon, K. A., Orr, Caley M., Green, DJ, Meyer, M., Green, D., Barry Bogin, Tocheri, Matthew W, de Ruiter, Darryl J., Matthew M Skinner, Davorka Radovcic, Zachary D. Cofran (7247024), Radovcic, Davorka, Davorka Radovcic (7247069), Irish, Joel D, Deane, A.S., Scott, Jill E, Walker, CS, Elen M Feuerriegel, Churchill, Steven E, Throckmorton, Zachary, Orr, C.M., Williams, S. A., Delezene, Lucas, Bolter, D, Jeremy M. DeSilva (7247009), Wei, Pianpian, Tracy L Kivell, Cofran, Zachary D., Caley M. Orr, Lee R. Berger (7246994), Juliet Brophy (3315747), Daniel Garcia-Martinez (7247042), Andrew S Deane, Cofran, Zachary, Garvin, Heather, Green, David J, Garvin, Heather M., DeSilva, J. M., DeSilva, Jeremy M, Ackermann, Rebecca, Elliott, M.C., Meyer, M.R., Kivell, T.L., Cameron, Noel, Zipfel, B., Matthew W Tocheri, David J Green, Matthew M. Skinner (7247012), Caley M. Orr (7247066), Kivell, Tracy L., Zipfel, B, Holliday, Trenton, Walker, C. S., Myra F Laird, Tocheri, M., Meyer, M. R., de Ruiter, Darryl, Scott, Jill E., Juliet Brophy, Garvin, H. M., de Ruiter, D. J., Pianpian Wei, Deane, Andrew, Lee R. Berger, Schmid, P., Lauren Schroeder, Harcourt-Smith, W, Bogin, B, Garcia Martinez, Daniel, Shahed Nalla, Tocheri, MW, Nalla, Shahed, Markus Bastir, Kivell, Tracy, Darryl J de Ruiter, Charles M. Musiba (3315750), John Hawks, Laird, M. F., Brophy, J., Holliday, T., Bastir, M., Negash, E., Skinner, M.M., Zipfel, Bernhard, Cofran, Z., Holliday, Trenton W., Berger, Lee, Laird, Myra F, Delezene, Lucas K., Feuerriegel, Elen M., Orr, Caley, Schroeder, L, Kivell, Tracy L, Myra F. Laird (3315738), Steven E. Churchill, Enquye W. Negash (7247063), Tocheri, M. W., Deane, Andrew S., Harcourt Smith, William, Negash, Enquye, Elliot, Marina C, VanSickle, C., Schroeder, L., Bogin, B., Cofran, ZD, Hawks, J., Lucas K Delezene, Negash, EW, Joel D. Irish (7247051), Negash, Enquye W., Meyer, Marc, William Harcourt-Smith (7247018), Michelle Drapeau (7247033), Berger, L. R., Laird, M.F., Darryl J. de Ruiter (3315744), Holliday, TW, Kruger, A., Christopher S. Walker (4369444), Marc R. Meyer (7247057), Marina C. Elliott (7247036), Irish, JD, Tracy L. Kivell (7247003), Williams, Scott, Tocheri, Matthew, Andrew S. Deane, Skinner, Matthew, Musiba, C., Negash, Enquye W, Harcourt-Smith, William, Dembo, Mana, Marc R Meyer, Marchi, Damiano, Radovcic, D., Feuerriegel, E., Ackerman, R. R., Orr, C. M., Trenton W. Holliday (7247015), Skinner, M, Bernhard Zipfel (371479), Irish, J. D., Feuerriegel, EM, Williams, Scott A, Gurtov, A, García Martínez, D., Kivell, T. ; https://orcid.org/, Scott, Jill, Damiano Marchi (7247054), Andrew S. Deane (7247030), Caley M Orr, Kruger, Ashley, Musiba, CM, Elliott, MC, Skinner, Matthew M., DeSilva, Jeremy, Kimberly A Congdon, Steven E. Churchill (7246997), Rebecca R. Ackermann (7247021), Tocheri, Matthew W., Shahed Nalla (7247060), Tracy L. Kivell, Bastir, Markus, Walker, Christopher S., Desilva, Jeremy M., Irish, Joel, Jill E Scott, Marina C Elliott, Elliott, M., Kimberly A. Congdon (7247027), Trenton W Holliday, Green, D. J., de Ruiter, D.J, Kivell, T., Dembo, M, Noel Cameron (1254519), Bernhard Zipfel, Bastir, M, Orr, CM, Elliott, Marina, Delezene, L.K., Schmid, P, Skinner, M. M., Alia Gurtov, Kruger, A, Negash, E. W., de Ruiter, Darryl J, Cofran, Z. D., Dembo, M., VanSickle, C, Holliday, T. W., Kivell, TL, Nalla, S., Walker, Christopher S, Walker, C.S., Orr, C., Churchill, Steven, Laird, Myra F., Holliday, T.W., Musiba, C. M., Elen M. Feuerriegel (7247039), Scott A Williams, Feuerriegel, Elen M, Zachary Throckmorton (7247072), Green, David, Irish, J., DeSilva, J.M., Irish, Joel D., Musiba, C.M., Throckmorton, Z., Green, D.J., Christopher S Walker, Hawks, John   +348 more
core   +1 more source

Quantification of the Properties of Organic Molecules Using Core‐Loss Spectra as Neural Network Descriptors

Advanced Intelligent Systems, 2022
Artificial neural networks are applied to quantify the properties of organic molecules by introducing a new descriptor, a core‐loss spectrum, which is typically observed experimentally using electron or X‐ray spectroscopy.
Kakeru Kikumasa, Shin Kiyohara, Kiyou Shibata, Teruyasu Mizoguchi   +3 more
doaj   +1 more source

The Surface Properties of Calcite: An Adsorption Model with Orbital Control

Adsorption Science & Technology, 2001
The energies of unoccupied and occupied orbitals were used as the correlation parameters between the electronic and adsorptive properties of organic molecules.
Nikolai V. Nikolenko
doaj   +1 more source

A QUANTUM CHEMICAL STUDY OF SMALL MOLECULES USED AS ACTIVE LAYER COMPONENT OF ORGANIC SOLAR CELLS

Momento, 2020
Organic solar cells (OSCs) are one of the best alternatives in the photovoltaic area. These devices convert directly sunlight into electrical current with reasonable efficiencies. The most important component of an OSC is the photoconductive active layer
Haci Baykara, Peter Iza, Ximena P. Zarate, Adriana A. Alvarado   +3 more
doaj   +1 more source

Investigation of Structural, Electronic, and Thermodynamic Properties of The Carvacrol Molecule in Gas Phase and Different Solvents

Al-Iraqia Journal for Scientific Engineering Research
The electronic structure and some thermodynamic properties of Carvacrol molecule were investigated in detail with calculations at MP2/6-311G(d,p) level in environments such as gas, n-octanol, acetone, ethanol, acetonitrile, DMF, water.
Fatma Genç, Fatema Tayfour, Fatma Kandemirli   +2 more
doaj   +1 more source