Browsing by Subject "quantum theory"

Now showing items 1-9 of 9

    • Article  

      CHARMM: The biomolecular simulation program 

      Brooks, B. R.; Brooks III, C. L.; Mackerell Jr., A. D.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, Georgios Z.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L.; Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J.; Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J.; Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M. (2009)
      CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, ...
    • Article  

      Fragment orbital based description of charge transfer in peptides including backbone orbitals 

      Heck, A.; Woiczikowski, P. B.; Kubař, T.; Welke, K.; Niehaus, T.; Giese, B.; Skourtis, Spiros S.; Elstner, M.; Steinbrecher, T. B. (2014)
      Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult ...
    • Article  

      Measurement of the two-jet differential cross section in pp collisions at √s = 1800 GeV 

      Affolder, T.; Akimoto, H.; Akopian, A.; Albrow, M. G.; Amaral, P.; Amidei, D.; Anikeev, K.; Antos, J.; Apollinari, G.; Arisawa, T.; Asakawa, T.; Ashmanskas, W.; Azfar, F.; Azzi-Bacchetta, P.; Bacchetta, N.; Bailey, M. W.; Bailey, S.; De Barbaro, P.; Barbaro-Galtieri, A.; Barnes, V. E.; Barnett, B. A.; Baroiant, S.; Barone, M.; Bauer, G.; Bedeschi, F.; Belforte, S.; Bell, W. H.; Bellettini, G.; Bellinger, J.; Benjamin, D.; Bensinger, J.; Beretvas, Andrew; Berge, J. P.; Berryhill, J.; Bevensee, B.; Bhatti, A.; Binkley, M.; Bisello, D.; Bishai, M.; Blair, R. E.; Blocker, C.; Bloom, K.; Blumenfeld, B.; Blusk, S. R.; Bocci, A.; Bodek, A.; Bokhari, W.; Bolla, G.; Bonushkin, Yu Ye; Bortoletto, D.; Boudreau, J.; Brandl, A.; Van Den Brink, S.; Bromberg, C.; Brozovic, M.; Bruner, N.; Buckley-Geer, E.; Budagov, J.; Budd, H. S.; Burkett, K.; Busetto, G.; Byon-Wagner, A.; Byrum, K. L.; Calafiura, P.; Campbell, M.; Carithers, W.; Carlson, J.; Carlsmith, D.; Caskey, W.; Cassada, J.; Castro, A.; Cauz, D.; Cerri, A.; Chan, A. W.; Chang, P. S.; Chang, P. T.; Chapman, J.; Chen, C.; Chen, Y. C.; Cheng, M. -T; Chertok, M.; Chiarelli, G.; Chirikov-Zorin, I.; Chlachidze, G.; Chlebana, F.; Christofek, L.; Chu, M. L.; Chung, Y. S.; Ciobanu, C. I.; Clark, A. G.; Connolly, A.; Conway, J.; Cordelli, M.; Cranshaw, J.; Cronin-Hennessy, D.; Cropp, R.; Culbertson, R.; Dagenhart, D.; D’Auria, S.; De Jongh, F.; Dell’Agnello, S.; Dell’Orso, M.; Demortier, L.; Deninno, M.; Derwent, P. F.; Devlin, T.; Dittmann, J. R.; Dominguez, A.; Donati, S.; Done, J.; D’Onofrio, M.; Dorigo, T.; Eddy, N.; Einsweiler, K.; Elias, John E.; Engels, E., Jr.; Erbacher, R.; Errede, D.; Errede, S.; Fan, Q.; Feild, R. G.; Fernandez, J. P.; Ferretti, C.; Field, R. D.; Fiori, I.; Flaugher, B.; Foster, G. W.; Franklin, M.; Freeman, J.; Friedman, J.; Fukui, Y.; Furic, I.; Galeotti, S.; Gallinaro, M.; Gao, T.; Garcia-Sciveres, M.; Garfinkel, A. F.; Gatti, P.; Gay, C.; Gerdes, D. W.; Giannetti, P.; Giromini, P.; Glagolev, V.; Glenzinski, D.; Gold, M.; Goldstein, J.; Gordon, A.; Gorelov, I.; Goshaw, A. T.; Gotra, Y.; Goulianos, Konstantin; Green, C.; Grim, G.; Gris, P.; Groer, L.; Grosso-Pilcher, C.; Guenther, M.; Guillian, G.; Guimaraes Da Costa, J.; Haas, R. M.; Haber, C.; Hafen, E.; Hahn, S. R.; Hall, C.; Handa, T.; Handler, R.; Hao, W.; Happacher, F.; Hara, K.; Hardman, A. D.; Harris, R. M.; Hartmann, F.; Hatakeyama, K.; Hauser, J.; Heinrich, J.; Heiss, A.; Herndon, M.; Hill, C.; Hoffman, K. D.; Holck, C.; Hollebeek, R.; Holloway, L.; Hughes, R.; Huston, J.; Huth, J.; Ikeda, H.; Incandela, J.; Introzzi, G.; Iwai, J.; Iwata, Y.; James, E.; Jones, M.; Joshi, U.; Kambara, H.; Kamon, T.; Kaneko, T.; Karr, K.; Kasha, H.; Kato, Y.; Keaffaber, T. A.; Kelley, K.; Kelly, M.; Kennedy, R. D.; Kephart, R.; Khazins, D.; Kikuchi, T.; Kilminster, B.; Kim, B. J.; Kim, D. H.; Kim, H. S.; Kim, M. J.; Kim, S. B.; Kim, S. H.; Kim, Y. K.; Kirby, M.; Kirk, M.; Kirsch, L.; Klimenko, S.; Koehn, P.; Köngeter, A.; Kondo, K.; Konigsberg, J.; Kordas, K.; Korn, A.; Korytov, A.; Kovács, Eve V.; Kroll, J.; Kruse, M.; Kuhlmann, S. E.; Kurino, K.; Kuwabara, T.; Laasanen, A. T.; Lai, N.; Lami, S.; Lammel, S.; Lamoureux, J. I.; Lancaster, J.; Lancaster, M.; Lander, R.; Latino, G.; Lecompte, T.; Lee, A. M.,IV; Lee, K.; Leone, S.; Lewis, J. D.; Lindgren, M.; Liss, T. M.; Liu, J. B.; Liu, Y. C.; Litvintsev, D. O.; Lobban, O.; Lockyer, N.; Loken, J.; Loreti, M.; Lucchesi, D.; Lukens, P.; Lusin, S.; Lyons, L.; Lys, J.; Madrak, R.; Maeshima, K.; Maksimovic, P.; Malferrari, L.; Mangano, M.; Mariotti, M.; Martignon, G.; Martin, A.; Matthews, J. A. J.; Mayer, J.; Mazzanti, P.; McFarland, K. S.; McIntyre, P.; McKigney, E.; Menguzzato, M.; Menzione, A.; Mesropian, C.; Meyer, A.; Miao, T.; Miller, R.; Miller, J. S.; Minato, H.; Miscetti, S.; Mishina, M.; Mitselmakher, G.; Moggi, N.; Moore, E.; Moore, R.; Morita, Y.; Moulik, T.; Mulhearn, M.; Mukherjee, A.; Muller, T.; Munar, A.; Murat, P.; Murgia, S.; Nachtman, J.; Nagaslaev, V.; Nahn, S.; Nakada, H.; Nakano, I.; Nelson, C.; Nelson, T.; Neu, C.; Neuberger, D.; Newman-Holmes, C.; Ngan, C. -Y P.; Niu, H.; Nodulman, L.; Nomerotski, A.; Oh, S. H.; Oh, Y. D.; Ohmoto, T.; Ohsugi, T.; Oishi, R.; Okusawa, T.; Olsen, J.; Orejudos, W.; Pagliarone, C.; Palmonari, F.; Paoletti, R.; Papadimitriou, Vaia; Pappas, S. P.; Partos, D.; Patrick, J.; Pauletta, G.; Paulini, M.; Paus, C.; Pescara, L.; Phillips, T. J.; Piacentino, G.; Pitts, K. T.; Pompos, A.; Pondrom, L.; Pope, G.; Popovic, M.; Prokoshin, F.; Proudfoot, J.; Ptohos, Fotios; Pukhov, O.; Punzi, G.; Ragan, K.; Rakitine, A.; Reher, D.; Reichold, A.; Ribon, A.; Riegler, W.; Rimondi, F.; Ristori, L.; Riveline, M.; Robertson, W. J.; Robinson, A.; Rodrigo, T.; Rolli, S.; Rosenson, L.; Roser, R.; Rossin, R.; Roy, A.; Safonov, A.; St. Denis, R.; Sakumoto, W. K.; Saltzberg, D.; Sanchez, C.; Sansoni, A.; Santi, L.; Sato, H.; Savard, P.; Schlabach, P.; Schmidt, E. E.; Schmidt, M. P.; Schmitt, M.; Scodellaro, L.; Scott, A.; Scribano, A.; Segler, S.; Seidel, S.; Seiya, Y.; Semenov, A.; Semeria, F.; Shah, T.; Shapiro, M. D.; Shepard, P. F.; Shibayama, T.; Shimojima, M.; Shochet, M.; Siegrist, J.; Sill, A.; Sinervo, P.; Singh, P.; Slaughter, A. J.; Sliwa, K.; Smith, C.; Snider, F. D.; Solodsky, A.; Spalding, J.; Speer, T.; Sphicas, Paris A.; Spinella, F.; Spiropulu, Maria; Spiegel, L.; Steele, J.; Stefanini, A.; Strologas, John; Strumia, F.; Stuart, D.; Sumorok, K.; Suzuki, T.; Takano, T.; Takashima, R.; Takikawa, K.; Tamburello, P.; Tanaka, M.; Tannenbaum, B.; Taylor, W.; Tecchio, M.; Tesarek, R.; Teng, P. K.; Terashi, K.; Tether, S.; Thompson, A. S.; Thurman-Keup, R.; Tipton, P.; Tkaczyk, S.; Toback, D.; Tollefson, K.; Tollestrup, A.; Tonelli, D.; Toyoda, H.; Trischuk, W.; de Trocóniz, J. F.; Tseng, J.; Turini, N.; Ukegawa, F.; Vaiciulis, T.; Valls, J.; Vejcik, S.,III; Velev, G.; Vidal, R.; Vilar, R.; Volobouev, I.; Vucinic, D.; Wagner, R. G.; Wagner, R. L.; Wallace, N. B.; Walsh, A. M.; Wang, C.; Wang, M. J.; Watanabe, T.; Waters, D.; Watts, T.; Webb, R.; Wenzel, H.; Wester, W. C.,III; Wicklund, A. B.; Wicklund, E.; Wilkes, T.; Williams, H. H.; Wilson, P.; Winer, B. L.; Winn, D.; Wolbers, S.; Wolinski, D.; Wolinski, J.; Wolinski, S.; Worm, S.; Wu, X.; Wyss, J.; Yagil, A.; Yao, W.; Yeh, G. P.; Yeh, P.; Yoh, J.; Yosef, C.; Yoshida, T.; Yu, I.; Yu, S.; Yu, Z.; Zanetti, A.; Zetti, F.; Zucchelli, S. (2001)
      A measurement is presented of the two-jet differential cross section d3σ/dETdη1dη2 at center of mass energy √s=1800 GeV in pp collisions. The results are based on an integrated luminosity of 86 pb-1 collected during 1994 ...
    • Article  

      Molybdenum(VI) coordination chemistry of the N,N-disubstituted bis(hydroxylamido)-1,3,5-triazine ligand, H2bihyat. Water-assisted activation of the MoVI=O bond and reversible dimerization of cis-[MoVIO2(bihyat)] to [MoVI2O 4(bihyat)2(H2O)2] 

      Stylianou, Marios; Nikolakis, Vladimiros A.; Chilas, G. I.; Jakusch, T.; Vaimakis, T.; Kiss, Tamás; Sigalas, Michael P.; Keramidas, Anastasios D.; Kabanos, Themistoklis A. (2012)
      Reaction of the N,N-disubstituted bis(hydroxylamino) ligand 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H2bihyat) with cis-[MoVIO2(acac)2] in tetrahydrofuran resulted in isolation of the mononuclear compound ...
    • Article  

      Oxidovanadium(IV/V) complexes as new redox mediators in dye-sensitized solar cells: A combined experimental and theoretical study 

      Apostolopoulou, Andigoni; Vlasiou, Manolis; Tziouris, Petros A.; Tsiafoulis, Constantinos G.; Tsipis, Athanassios C.; Rehder, D.; Kabanos, Themistoklis A.; Keramidas, Anastasios D.; Stathatos, Elias (2015)
      Corrosiveness is one of the main drawbacks of using the iodide/triiodide redox couple in dye-sensitized solar cells (DSSCs). Alternative redox couples including transition metal complexes have been investigated where ...
    • Article  

      Static three-quark SU(3) and four-quark SU(4) potentials 

      Alexandrou, Constantia; De Forcrand, Ph; Tsapalis, Antonios (2002)
      We present results on the static three- and four-quark potentials in SU(3) and SU(4), respectively, within quenched lattice QCD. We use an analytic multihit procedure for the time links and a variational approach to determine ...
    • Article  

      Synthesis and structural characterization of new cu(I) complexes with the antithyroid drug 6-n-propyl-thiouracil. Study of the cu(I)-catalyzed intermolecular cycloaddition of iodonium ylides toward benzo[b]furans with pharmaceutical implementations 

      Paizanos, K.; Charalampou, D. C.; Kourkoumelis, Nikolaos; Kalpogiannaki, Dimitra; Hadjiarapoglou, Lazaros P.; Spanopoulou, A.; Lazarou, Konstantinos; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Kubicki, Maciej; Hadjikakou, Sotiris K. (2012)
      The reaction of copper(I) iodide with 6-n-propylthiouracil (ptu) in the presence or absence of the triphenylphosphine (tpp) or tri(p-tolyl)phosphine (tptp) in a 1:1:2 molar ratio forms the mixed ligand Cu(I) complex with ...
    • Article  

      Two-Electron Transfer Pathways 

      Lin, J.; Balamurugan, D.; Zhang, P.; Skourtis, Spiros S.; Beratan, David N. (2015)
      The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through ...
    • Article  

      Vibrational control of electron-transfer reactions: A feasibility study for the fast coherent transfer regime 

      Antoniou, Pavlos; Ma, Z.; Zhang, P.; Beratan, David N.; Skourtis, Spiros S. (2015)
      Molecular vibrations and electron-vibrational interactions are central to the control of biomolecular electron and energy-transfer rates. The vibrational control of molecular electron-transfer reactions by infrared pulses ...