Boese AD and Handy NC (2002). J Chem Phys 116: 9559
Tao J, Perdew JP, Staroverov VN and Scuseria GE (2003). Phys Rev Lett 91: 146401
Staroverov VN, Scuseria GE, Tao J and Perdew JP (2003). J Chem Phys 119: 12129
Zhao Y, Lynch BJ and Truhlar DG (2004). J Phys Chem A 108: 2715
Boese AD and Martin JML (2004). J Chem Phys 121: 3405
Zhao Y and Truhlar DG (2004). J Phys Chem A 108: 6908
Xu X and Goddard WA (2004). Proc Natl Acad Sci USA 101: 2673
Zhao Y, Lynch BJ and Truhlar DG (2005). Phys Chem Chem Phys 7: 43
Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE and Csonka GI (2005). J Chem Phys 123: 62201
Zhao Y and Truhlar DG (2005). J Phys Chem A 109: 5656
Keal TW and Tozer DJ (2005). J Chem Phys 123: 121103
Zhao Y, Schultz NE and Truhlar DG (2005). J Chem Phys 123: 161103
Becke AD (2005). J Chem Phys 122: 64101
Zhao Y, Schultz NE and Truhlar DG (2006). J Chem Theory Comput 2: 364
Mori-Sanchez P, Cohen AJ and Yang W (2006). J Chem Phys 124: 91102
Zhao Y and Truhlar DG (2006). J Chem Phys 125: 194101
Grimme S (2006). J Chem Phys 124: 034108
Grimme S (2006). J Comp Chem 27: 1787
Zhao Y and Truhlar DG (2006). J Phys Chem A 110: 13126
Scuseria GE, Staroverov VN (2005). In: Dykstra CE, Frenking
G, Kim KS, Scuseria GE (eds) Theory and application of computational
chemistry: the first 40 years. Elsevier, Amsterdam,
pp 669–724
Voorhis TV and Scuseria GE (1998). J Chem Phys 109: 400
Becke AD (1998). J Chem Phys 109: 2092
Baerends EJ, Ellis DE and Ros P (1973). Chem Phys 2: 41
Dunlap BI, Connolly JWD and Sabin JR (1979). J Chem Phys 71: 3396
Vahtras O, Almlöf J and Feyereisen MW (1993). Chem Phys Lett 213: 514
Kendall RA, Apra E, Bernholdt DE, Bylaska EJ, Dupuis M, Fann GI, Harrison RJ, Ju J, Nichols JA, Nieplocha J, Straatsma TP, Windus TL and Wong AT (2000). Comput Phys Commun 128: 260
Te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, Van Gisbergen SJA, Snijders JG and Ziegler T (2001). J Comp Chem 22: 931
VandeVondele J, Krack M, Mohamed F, Parrinello M, Chassaing T and Hutter J (2005). Comput Phys Commun 167: 103
Jung Y, Sodt A, Gill PMW and Head-Gordon M (2005). Proc Natl Acad Sci USA 102: 6692
Eichkorn K, Treutler O, Oehm H, Haeser M and Ahlrichs R (1995). Chem Phys Lett 240: 283
Eichkorn K, Weigend F, Treutler O and Ahlrichs R (1997). Theo Chem Acc 97: 119
Füsti-Molnár L and Pulay P (2003). Theochem 25: 666–667
Skylaris C-K, Haynes PD, Mostofi AA and Payne MC (2006). Phys Status Solidi B, Basic Res 243: 973
Dreuw A and Head-Gordon M (2006). Chem Rev 105: 4009
Zhao Y and Truhlar DG (2006). Org Lett 8: 5753
Lynch BJ, Fast PL, Harris M and Truhlar DG (2000). J Phys Chem A 104: 4811
Zhao Y and Truhlar DG (2005). J Chem Theory Comput 1: 415
Schultz N, Zhao Y and Truhlar DG (2005). J Phys Chem A 109: 4388
Schultz N, Zhao Y and Truhlar DG (2005). J Phys Chem A 109: 11127
Zhao Y and Truhlar DG (2006). J Phys Chem A 110: 10478
Zhao Y and Truhlar DG (2006). J Chem Theory Comput 2: 1009
Zhao Y and Truhlar DG (2006). J Phys Chem A 110: 5121
Zhao Y and Truhlar DG (2006). J Chem Phys 124: 224105
Zhao Y and Truhlar DG (2007). J Chem Theory Comput 3: 289
Zhang Y, Li ZH and Truhlar DG (2007). J Chem Theory Comput 3: 593
Kabelác M, Sherer EC, Cramer CJ and Hobza P (2006). Chem Eur J 13: 2067
Schultz NE, Gherman BF, Cramer CJ and Truhlar DG (2006). J Phys Chem B 110: 24030
Zhao Y and Truhlar DG (2007). J Org Chem 72: 295
Zhao Y, Lynch BJ and Truhlar DG (2004). J Phys Chem A 108: 4786
Zhao Y, González-García N and Truhlar DG (2005). J Phys Chem A 109: 2012
Chakravorty SJ, Gwaltney SR, Davidson ER, Parpia FA and Fischer CFF (1993). Phys Rev A 47: 3649
Lynch BJ, Zhao Y and Truhlar DG (2003). J Phys Chem A 107: 1384
Zheng JJ, Zhao Y and Truhlar DG (2007). J Chem Theory Comput 3: 569
Pople JA, Head-Gordon M and Raghavachari K (1987). J Chem Phys 87: 5968
Fast PL, Sanchez ML and Truhlar DG (1999). Chem Phys Lett 306: 407
Curtiss LA, Redfern PC, Raghavachari K, Rassolov V and Pople JA (1999). J Chem Phys 110: 4703
Curtiss LA, Raghavachari K, Redfern PC, Rassolov V and Pople JA (1998). J Chem Phys 109: 7764
Frisch MJ, Pople JA and Binkley JS (1984). J Chem Phys 80: 3265
Hehre WJ, Radom L, Schleyer PvR and Pople JA (1986). Ab initio molecular orbital theory, 1st ed. , Wiley, New York
Izgorodina EI, Coote ML and Radom L (2005). J Phys Chem A 109: 7558
Weigend F, Furche F and Ahlrichs R (2003). J Chem Phys 119: 12753
Fast PL and Truhlar DG (2000). J Phys Chem A 104: 6111
Lynch BJ and Truhlar DG (2003). J Phys Chem A 107: 3898
Sinnokrot MO and Sherrill CD (2004). J Phys Chem A 108: 10200
Jurecka P, Sponer J, Cerny J and Hobza P (2006). Phys Chem Chem Phys 8: 1985
Runge E and Gross EKU (1984). Phys Rev Lett 52: 997
Casida ME (1996) . In: Seminario JM(ed) Recent developments
and applications of modern density functional theory. Elsevier, Amsterdam, p 391
Bauernschmitt R and Ahlrichs R (1996). Chem Phys Lett 256: 454
Stratmann RE, Scuseria GE and Frisch MJ (1998). J Chem Phys 109: 8218
Marques MAL and Gross EKU (2004). Annu Rev Phys Chem 55: 427
Furche F and Rappoport D (2005). Comp Theor Chem 16: 93
Sadlej AJ (1991). Theor Chim Acta 79: 123
Casida ME, Jamorski C, Casida KC and Salahub DR (1998). J Chem Phys 108: 4439
Hamprecht FA, Cohen AJ, Tozer DJ and Handy NC (1998). J Chem Phys 109: 6264
NIST Computational Chemistry Comparison and Benchmark DataBase, http://srdata.nist.gov/cccbdb/
Furche F and Perdew JP (2006). J Chem Phys 124: 044103
Woon DE and T.H. Dunning J (1993). J Chem Phys 98: 1358
Balabanov NB and Peterson KA (2005). J Chem Phys 123: 064107
Quintal MM, Karton A, Iron MA, Boese AD and Martin JML (2006). J Phys Chem A 110: 709
Truhlar DG, Lynch BJ, Zhao Y, http://comp.chem.umn.edu/ basissets/basis.cgi
Raghavachari K and Trucks GW (1989). J Chem Phys 91: 1062
Martin RL and Hay PJ (1981). J Chem Phys 75: 4539
Boys SF and Bernardi F (1970). Mol Phys 19: 553
Schwenke DW and Truhlar DG (1985). J Chem Phys 82: 2418
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr., 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 G, 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. (2003) . Gaussian Inc., Pittsburgh
Voorhis TV and Scuseria GE (1997). Mol Phys 92: 601
Perdew JP, Burke K and Ernzerhof M (1996). Phys Rev Lett 77: 3865
Becke AD (1986). J Chem Phys 84: 4524
Kohn W and Sham LJ (1965). Phys Rev 140: 1133
Stoll H, Pavkidou CME and Preuss H (1978). Theor Chim Acta 49: 143
Becke AD (1988). Phys Rev A 38: 3098
Lee C, Yang W and Parr RG (1988). Phys Rev B 37: 785
Becke AD (1993). J Chem Phys 98: 5648
Stephens PJ, Devlin FJ, Chabalowski CF and Frisch MJ (1994). J Phys Chem 98: 11623
Schmider HL and Becke AD (1998). J Chem Phys 108: 9624
Adamo C and Barone V (1999). J Chem Phys 110: 6158
Valentin CD, Pacchioni G, Bredow T, Dominguez-Ariza D and Illas F (2002). J Chem Phys 117: 2299
Wilson PJ, Bradley TJ and Tozer DJ (2001). J Chem Phys 115: 9233
Curtiss LA, Redfern PC and Raghavachari K (2005). J Chem Phys 123: 124107
Perdew JP, Schmidt K (2001) In: Van-Doren V, Alsenoy CV,
Geerlings P (eds) Density functional theory and its applications
to materials. American Institute of Physics, New York, p 1
Zhao Y, Pu J, Lynch BJ and Truhlar DG (2004). Phys Chem Chem Phys 6: 673
Woodcock HL, Schaefer HF and Schreiner PR (2002). J Phys Chem A 106: 11923
Champagne B, Perpete EA, van Gisbergen SJA, Baerends E-J, Snijders JG, Soubra-Ghaoui C, Robins KA and Kirtman B (1998). J Chem Phys 109: 10489
Champagne B, Perpete EA, Jacquemin D, Gisbergen SJAV, Baerends E-J, Soubra-Ghaoui C, Robins KA and Kirtman B (2000). J Phys Chem A 104: 4755
Schreiner PR, Fokin AA, Pascal RA Jr and de Meijere A (2006). Org Lett 8: 3635
Grimme S (2006). Angew Chem Int Ed 45: 4460
Phillips JA and Cramer CJ (2005). J Chem Theory Comput 1: 827
Füsti-Molnár L and Szalay PG (1996). J Phys Chem 100: 6288
Leininger ML and Schaefer HF (1997). J Chem Phys 107: 9059
Ljubic I and Sabljic A (2002). J Phys Chem A 106: 4745
Feller D and Peterson KA (1999). J Chem Phys 110: 8384
Curtiss LA, Raghavachari K, Redfern PC and Pople JA (2000). J Chem Phys 112: 7374
Grimme S (2005). J Phys Chem A 109: 3067
Cioslowski J, Schimeczek M, Liu G and Stoyanov V (2000). J Chem Phys 113: 9377
Ruiz E, Salahub DR and Vela A (1995). J Am Chem Soc 117: 1141
Ruiz E, Salahub DR and Vela A (1996). J Phys Chem 100: 12265
Kool ET, Morales JC and Guckian KM (2000). Angew Chem Int Ed 39: 990
Barthelemy P, Lee SJ and Grinstaff M (2005). Pure Appl Chem 77: 2133
Vondrásek J, Bendová L, Klusák V and Hobza P (2005). J Am Chem Soc 127: 2615
Mansikkamaeki H, Nissinen M and Rissanen K (2004). Angew Chem Int Ed 43: 1243
Vázquez M, Bermejo MR, Licchelli M, González-Noya AM, Pedrido RM, Sangregorio C, Sorace L, García-Deibe AM and Sanmartín J (2005). Eur J Inorg Chem 17: 3479
Hobza P and Sponer J (1999). Chem Rev 99: 3247
Sponer J, Leszczynski J and Hobza P (2001). Biopolymers 61: 3
Birks JB (1970). Photophysics of aromatic molecules. Wiley, New York, p 71
Tawada Y, Tsuneda T, Yanagisawa S, Yanai T and Hirao K (2004). J Chem Phys 120: 8425
Ben-Shlomo SB and Kaldor U (1990). J Chem Phys 92: 3680
Nielsen ES, Jorgensen P and Oddershede J (1980). J Chem Phys 73: 6238
Clouthier DJ and Ramsay DA (1983). Annu Rev Phys Chem 34: 31
Biermann D and Schmidt W (1980). J Am Chem Soc 102: 3163
Grimme S and Parac M (2003). Chem Phys Chem 4: 292
Hautman J and Klein ML (1991). NATO ASI Ser E 205: 395
Karlin KD (1993). Science 261: 701
Crabtree RH (1994). The organometallic chemistry of the transition metals, 2nd ed. Wiley, New York
George SM (1995). Chem Rev 95: 475
Somorjai GA (1995). Chem Rev 96: 1223
Ratner MA, Davis B, Kemp M, Mujica V, Roitberg A and Yalirakil S (1998). Ann N Y Acad Sci 852: 22
Truhlar DG, Morokuma K (1999) In: ACS symposium series 721:transition state modeling for catalysis. American Chemical Society, Washington, DC
Davidson ER (2000). Chem Rev 100: 351
Siegbahn PEM and Blomberg MRA (2000). Chem Rev 100: 421
Gladysz JA (2000). Chem Rev 100: 1167
Rappe AK, Skiff WM and Casewit CJ (2000). Chem Rev 100: 1435
Lovelll T, Stranger R and McGrady JE (2001). Inorg chem, 40: 39
Bertini I, Sigel A and Sigel H (2001). Handbook on Metalloproteins. Marcel Dekker, New York
Coperat C, Chabonas M, Saint-Arromon RP and Basset J-M (2003). Angew Chem Int Ed 42: 156
Cavigliasso G and Stranger R (2005). Inorg Chem 44: 5081
Carreón-Macedo J-L and Harvey JN (2006). Phys Chem Chem Phys 8: 93
Tuma C and Sauer J (2006). Phys Chem Chem Phys 8: 3955
Pople JA, Scott AP and Wong MW (1993). Israel J Chem 33: 345
Scott AP and Radom L (1996). J Phys Chem 100: 16502
Fast PL, Corchado J, Sanchez ML and Truhlar DG (1999). J Phys Chem A 103: 3139
Herzberg G (1966). Molecular spectra and molecular structure. III.Electronic spectra and electronic structure of polyatomic molecules. Van Nostrand Reinhold, New York
NIST Chemistry Webbook, http://webbook.nist.gov/chemistry
