Results 31 to 40 of about 115,198 (295)
Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules [PDF]
Journal of Physics: Condensed Matter, 2013 A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has Lever, G, Cole, DJ, Hine, ND, Haynes, PD, Payne, MC +4 moreopenaire +4 more sourcesAb-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 moredoaj +1 more sourceVisualization 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 moredoaj +1 more sourceHomo 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 morecore +1 more sourceSynthesis, 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 moredoaj +1 more sourceNegative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes. [PDF]
, 2015 Negative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes.Wioleta Cieslik (761402), Marzena Rams-Baron (761399), Alicja Ratuszna (645767), Robert Musiol (645764), Ewelina Spaczyńska (761403), Anna Mrozek-Wilczkiewicz (645763), Piotr Bartczak (761404), Mateusz Dulski (761400), Mateusz Korzec (761401), Jaroslaw Polanski (645770) +9 morecore +1 more source
