Sfoglia per Chimica e Geologia
CUBES: a library and a program suite for manipulating orbitals and densities
2015 Rampino, Sergio
Current development of noncollinear electronic structure theory
2018 Goings, Joshua J.; Egidi, Franco; Li, Xiaosong
Current Experience in Testing Mitochondrial Nutrients in Disorders Featuring Oxidative Stress and Mitochondrial Dysfunction: Rational Design of Chemoprevention Trials
2014 Pagano, Giovanni; Talamanca Annarita, Aiello; Castello, Giuseppe; Cordero Mario, D; D'Ischia, Marco; Gadaleta Maria, Nicola; Pallardo Federico, V.; Petrovic, Sandra; Tiano, Luca; Zatterale, Adriana
CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS
2015 Vazart, Fanny; Latouche, Camille; Skouteris, Dimitrios; Balucani, Nadia; Barone, Vincenzo
Cyclic structural motifs in 5,6-dihydroxyindole polymerization uncovered: biomimetic modular build-up of a unique five-membered macrocycle
2010 M., Arzillo; A., Pezzella; O., Crescenzi; A., Napolitano; E., Land; Barone, Vincenzo; M., D’Ischia
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.
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
2020 Baiardi, Alberto; Reiher, Markus
Density-Based Multilevel Hartree-Fock Model
2017 Sæther, Sandra; Kjærgaard, Thomas; Koch, Henrik; Høyvik, Ida-Marie
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