Sfoglia per Chimica e Geologia
The Dalton quantum chemistry program system
2014 Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.; Bakken, Vebjørn; Bast, Radovan; Boman, Linus; Christiansen, Ove; Cimiraglia, Renzo; Coriani, Sonia; Dahle, Pål; Dalskov, Erik K.; Ekström, Ulf; Enevoldsen, Thomas; Eriksen, Janus J.; Ettenhuber, Patrick; Fernández, Berta; Ferrighi, Lara; Fliegl, Heike; Frediani, Luca; Hald, Kasper; Halkier, Asger; Hättig, Christof; Heiberg, Hanne; Helgaker, Trygve; Hennum, Alf Christian; Hettema, Hinne; Hjertenæs, Eirik; Høst, Stinne; Høyvik, Ida-Marie; Iozzi, Maria Francesca; Jansík, Branislav; Jensen, Hans Jørgen Aa; Jonsson, Dan; Jørgensen, Poul; Kauczor, Joanna; Kirpekar, Sheela; Kjærgaard, Thomas; Klopper, Wim; Knecht, Stefan; Kobayashi, Rika; Koch, Henrik; Kongsted, Jacob; Krapp, Andreas; Kristensen, Kasper; Ligabue, Andrea; Lutnæs, Ola B.; Melo, Juan I.; Mikkelsen, Kurt V.; Myhre, Rolf H.; Neiss, Christian; Nielsen, Christian B.; Norman, Patrick; Olsen, Jeppe; Olsen, Jógvan Magnus H.; Osted, Anders; Packer, Martin J.; Pawlowski, Filip; Pedersen, Thomas B.; Provasi, Patricio F.; Reine, Simen; Rinkevicius, Zilvinas; Ruden, Torgeir A.; Ruud, Kenneth; Rybkin, Vladimir V.; Sałek, Pawel; Samson, Claire C. M.; de Merás, Alfredo Sánchez; Saue, Trond; Sauer, Stephan P. A.; Schimmelpfennig, Bernd; Sneskov, Kristian; Steindal, Arnfinn H.; Sylvester-Hvid, Kristian O.; Taylor, Peter R.; Teale, Andrew M.; Tellgren, Erik I.; Tew, David P.; Thorvaldsen, Andreas J.; Thøgersen, Lea; Vahtras, Olav; Watson, Mark A.; Wilson, David J. D.; Ziolkowski, Marcin; Ågren, Hans
David Bishop approach to vibrational dynamic contributions to molecular properties. Application to Jones and Magnetoelectric birefringences in diatomic molecules
2011 A., Rizzo; Cappelli, Chiara
Deciphering Copper Coordination in the Mammalian Prion Protein Amyloidogenic Domain
2020 Salzano, G.; Brennich, M.; Mancini, G.; Tran, T. H.; Legname, G.; D'Angelo, P.; Giachin, G.
Deciphering Molecular Mechanisms of Interface Buildup and Stability in Porous Si/Eumelanin Hybrids
2017 Pinna, Elisa; Melis, Claudio; Antidormi, Aleandro; Cardia, Roberto; Sechi, Elisa; Cappellini, Giancarlo; D'Ischia, Marco; Colombo, Luciano; Mula, Guido
Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint
2024 Sepali, Chiara; Skoko, Sulejman; Guglielmero, Luca; Giovannini, Tommaso; Mezzetta, Andrea; D'Andrea, Felicia; Pomelli, Christian Silvio; Guazzelli, Lorenzo; Cappelli, Chiara
Decolourization of natural and synthetic non-fungal melanins by white rot fungi
2008 Piscitelli, A; Panzella, L.; Napolitano, A.; Giardina, P.; D'Ischia, M.; Sannia, G.
Density functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones and Magneto-electric - in gaseous benzene
2004 A., Rizzo; Cappelli, Chiara; B., Jansik; D., Jonsson; P., SA LEK; S., Coriani; H., Agren
Density functional calculations of magnetic exchange interactions in polynuclear transition metal complexes
1997 Bencini, A; Totti, F; Daul, Ca; Doclo, K; Fantucci, P; Barone, Vincenzo
Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmatcn)2]2+
1998 Barone, Vincenzo; A., Bencini; I., Ciofini; C. A., Daul; F., Totti
Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites
2008 F., Trani; M., Causà; D., Ninno; G., Cantele; Barone, Vincenzo
Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
2005 A., Rizzo; Cappelli, Chiara; B., Jansik; D., Jonsson; P., SA LEK; S., Coriani; D. J. D, Wilson; T., Helgaker; H., Agren
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
2013 Andrea, Maranzana; Anna, Giordana; Antonius, Indarto; Glauco, Tonachini; Barone, Vincenzo; Mauro, Causà; Michele, Pavone
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids
2015 Mehandzhiyski, Aleksandar Y; Riccardi, Enrico; Van Erp, Titus S; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat T; Grimes, Brian A.
Density-Based Multilevel Hartree-Fock Model
2017 Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie
DENSITY-FUNCTIONAL APPROACH TO THE STRUCTURES AND EPR PARAMETERS OF OPEN-SHELL SYSTEMS - THE CASE OF FLUOROVINYL RADICALS
1993 Barone, Vincenzo; Adamo, C; Russo, N.
DENSITY-FUNCTIONAL CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS IN BETA-KETOENOLYL RADICALS
1994 Adamo, C; Barone, Vincenzo; Fortunelli, A.
DENSITY-FUNCTIONAL STUDY OF DIBORANE, DIALANE, AND DIGALLANE
1994 Barone, Vincenzo; Orlandini, L; Adamo, C.
Density-functional study of electric and magnetic properties of hexafluorobenzene in the vapor phase (vol 122, artn no 234314, 2005)
2008 Rizzo, Antonio; Cappelli, Chiara; Jansik, Branislav; Jonsson, Dan; Salek, Pawel; Coriani, Sonia; Agren, Hans; Wilson, David J. D.; Helgaker, Trygve; Junquera-Hernandez, Jose Miguel; Sanchez de Meras, Alfredo M. J.; Sanchez-Marin, Jose
DENSITY-FUNCTIONAL STUDY OF INTRINSIC AND ENVIRONMENTAL-EFFECTS IN THE TAUTOMERIC EQUILIBRIUM OF 2-PYRIDONE
1995 Barone, Vincenzo; Adamo, C.
DENSITY-FUNCTIONAL THEORY - AN EFFECTIVE THEORETICAL TOOL FOR THE STUDY OF SIGMA-RADICALS
1994 Barone, Vincenzo; Adamo, C; Russo, N.
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