INFORMAZIONI SU QUESTO ARTICOLO

Cita

Adamo C, Barone V (1999) J. Chem. Phys. 110: 6158.Search in Google Scholar

Alder BJ, Wainwright TE (1957) J. Chem. Phys. 27: 1208.Search in Google Scholar

Barone V Recent Advances in Density Functional Methods, Part I, Ed. D. P. Chong (World Scientific Publ. Co., Singapore, 1996).Search in Google Scholar

Barone V, Cossi M (1998) J. Phys. Chem. A 102: 1995.Search in Google Scholar

Becke AD (1988) Phys. Rev. A 38: 3098.Search in Google Scholar

Binkley JS, Pople JA, Hehre WJ (1980) J. Am. Chem. Soc. 102: 939.Search in Google Scholar

Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, Van Dam HJJ, Wang D, Apra E, Windus TL, Hammond J, Autschbach J, Nichols P, Hirata S, Hackler MT, Zhao Y, Fan PD, Harrison RJ, Dupuis M, Smith DMA, Nieplocha J, Tipparaju V, Krishnan M, Vazquez-Mayagoitia A, Jensen L, Swart M, Wu Q, Van Voorhis T, Auer AA, Nooijen M, Crosby LD, Brown E, Cisneros G, Fann GI, Fruchtl H, Garza J, Hirao K, Kendall R, Nichols JA, Tsemekhman K, Wolinski K, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dyall K, Elwood D, Glendening E, Gutowski M, Hess A, Jaffe J, Johnson B, Ju J, Kobayashi R, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nakajima T, Niu S, Pollack L, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, van Lenthe J, Wong A, Zhang Z, "NWChem, A Computational Chemistry Package for Parallel Computers, Version 6.0" (2010), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.Search in Google Scholar

Dunning TH (1989) J. Chem. Phys. 90: 1007.Search in Google Scholar

Fermi E (1930) Z. Phys. 60: 320.10.1007/BF01339933Search in Google Scholar

Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven Jr. T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA, Gaussian, Inc., Wallingford CT, 2004.Search in Google Scholar

Grampp G, Kelterer AM, Landgraf S, Sacher M, Niethammer D, Telo JP, Dias RMB, Vieira AJSC (2005) Monatshefte fur Chemie 136: 519-536.10.1007/s00706-004-0224-4Search in Google Scholar

Hehre WJ, Ditchfield R, Pople JA (1972) J. Chem. Phys. 56: 2257.Search in Google Scholar

Kim K, Jordan KD (1994) J. Phys. Chem. 98: 10089.Search in Google Scholar

Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J. Chem. Phys. 72: 650.Search in Google Scholar

Lee C, Yang W, Parr RG (1988) Phys. Rev. B 37: 785.Search in Google Scholar

Miertus S, Scrocco E, Tomasi J (1981) Chem. Phys. 55: 117.Search in Google Scholar

Moller C, Plesset MS (1934) Phys. Rev. 46: 618.Search in Google Scholar

Parr RG, Yang W, Density-functional theory of atoms and molecules, Oxford Univ. Press, Oxford, 1989.Search in Google Scholar

Perdew JP, Burke K, Ernzerhof M (1996) Phys. Rev. Lett. 77: 3865.10.1103/PhysRevLett.77.386510062328Search in Google Scholar

Rimarčík J, Punyain K, Lukeš V, Klein E, Dvoranová D, Kelterer AM, Milata V, Lietava J, Brezová V (2011) J. Mol. Struct. 994: 61.Search in Google Scholar

Rimarčík J, Punyain K, Lukeš V, Klein E, Kelterer AM, Milata V, Brezová V (2010) ACS 3: 20Search in Google Scholar

Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J. Phys. Chem. 98: 11623.Search in Google Scholar

Zhao Y, Truhlar DG (2006) J. Chem. Phys. 125: 194101.Search in Google Scholar

ISSN:
1337-978X
Lingua:
Inglese
Frequenza di pubblicazione:
2 volte all'anno
Argomenti della rivista:
Chemistry, other