Lý thuyết cấu trúc điện tử ab initio như một công cụ hỗ trợ hiểu biết về quá trình truyền hydro trong trạng thái kích thích ở các hệ vừa đến lớn

Hudson JB, Zhou J, Chen J, Harris L, Yip L, Towers GHN (1994). Photochem Photobiol 60:253 Carpenter S, Fehr MJ, Kraus GA, Petrich JW (1994). Proc Natl Acad Sci U S A 91:12273 Agostinis P, Vantieghem A, Merlevede W, de Witte PAM (2002). Int J Biochem Cell Biol 34:221 Mirossay A, Mojzis J, Tothova J, Hajikova M, Lackova A, Mirossay L (2000). Phytomedicine 7:471 Kamuhabwa AAR, Roskams T, D’Hallewin MA, Baert L, Van Poppel H, De Witte PAM (2003). Int J Cancer 107:460 Dumas S, Lepretre JC, Lepellec A, Darmanyan A, Jardon P (2004). J Photochem Photobiol A Chem 163:297 Hadjur C, Jardon P (1995). J Photochem Photobiol B Biol 29:147 Chaloupka R, Sureau F, Kocisova E, Petrich JW (1998). Photochem Photobiol 68:44 Fehr MJ, McCloskey MA, Petrich JW (1995). J Am Chem Soc 117:1833 Wills NJ, Park J, Wen J, Kesavan S, Kraus GA, Petrich JW, Carpenter S (2001). Photochem Photobiol 74:216 Das K, Smirnov AV, Snyder MD, Petrich JW (1998). J Phys Chem B 102:6098 Petrich JW (2000). Int Rev Phys Chem 19:479 Chowdhury PK, Das K, Datta A, Liu WZ, Zhang HY, Petrich JW (2002). J Photochem Photobiol A Chem 154:107 Smirnov AV, Das K, English DS, Wan Z, Kraus GA, Petrich JW (1999). J Phys Chem A 103:7949 Yarkony DR (2001). J Phys Chem A 105:6277 Truhlar DG, Mead CA (2003). Phys Rev A 68 Bernardi F, Olivucci M, Robb MA (1996). Chem Soc Rev 25:321 Lengsfield BH, Yarkony DR (1992) In: Baer M, Ng C-Y (eds) State-selected and state-to state ion-molecule reaction dynamics, part 2: theory (Advances in Chemical Physics Series), vol LXXXII. Wiley, Newyork p 1 Gai F, Fehr MJ, Petrich JW (1994). J Phys Chem 98:8352 Das K, English DS, Fehr MJ, Smirnov AV, Petrich JW (1996). J Phys Chem 100:18275 Das K, English DS, Petrich JW (1997). J Am Chem Soc 119:2763 Das K, English DS, Petrich JW (1997). J Phys Chem A 101:3241 Das K, Dertz E, Paterson J, Zhang W, Kraus GA, Petrich JW (1998). J Phys Chem B 102:1479 Foresman JB, Head-Gordon M, Pople JA, Frisch MJ (1992). J Phys Chem 96:135 Shroll RM, Edwards WD (1997). Int J Quantum Chem 63:1037 Maurice D, Head-Gordon M (1999). Mol Phys 96:1533 An example is the parallel AO based, fully direct, CIS frozen core energy and gradient code devloped at the Advanced Biomedical Computing Center (ABCC) by S. P. Webb and implemented in the electronic structure package GAMESS. Head-Gordon M, Maurice D, Oumi M (1995). Chem Phys Lett 246:114 Grimme S, Ugorodina EI (2004). Chem Phys 305:223 Maurice D, Head-Gordon M (1995). Int J Quantum Chem:361 Maurice D, Head-Gordon M (1996). J Phys Chem 100:6131 Grimme S (1996). Chem Phys Lett 259:128 Head-Gordon M, Grana AM, Maurice D, White CA (1995). J Phys Chem 99:14261 Schmidt MW, Gordon MS (1998). Annu Rev Phys Chem 49:233 Roos BO, Taylor PR (1980). Chem Phys 48:157 Ruedenberg K, Cheung LM, Elbert ST (1979). Int J Quantum Chem 16:1069 Webb SP, Gordon MS (1998). J Chem Phys 109:919 Webb SP, Gordon MS (1998). J Am Chem Soc 120:3846 Pipek J, Mezey PG (1989). J Chem Phys 90:4916 Bauschlicher CW (1980). J Chem Phys 72:880 Sherrill CD, Schaefer HF (1999). Adv quantum chem, 34:143 Gan ZT, Alexeev Y, Gordon MS, Kendall RA (2003). J Chem Phys 119:47 Klene M, Robb MA, Frisch MJ, Celani P (2000). J Chem Phys 113:5653 Boggio-Pasqua M, Bearpark MJ, Klene M, Robb MA (2004). J Chem Phys 120:7849 Olsen J, Roos BO, Jorgensen P, Jensen HJA (1988). J Chem Phys 89:2185 Malmqvist PA, Rendell A, Roos BO (1990). J Phys Chem 94:5477 Klene M, Robb MA, Blancafort L, Frisch MJ (2003). J Chem Phys 119:713 Ivanic J (2003). J Chem Phys 119:9364 Ivanic J (2003). J Chem Phys 119:9377 Panin AI, Simon KV (1996). Int J Quantum Chem 59:471 Andersson K, Malmqvist PA, Roos BO, Sadlej AJ, Wolinski K (1990). J Phys Chem 94:5483 Andersson K, Malmqvist PA, Roos BO (1992). J Chem Phys 96:1218 Hirao K (1992). Chem Phys Lett 196:397 Hirao K (1993). Chem Phys Lett 201:59 Nakano H (1993). J Chem Phys 99:7983 Nakano H (1993). Chem Phys Lett 207:372 Khait YG, Song J, Hoffmann MR (2002). J Chem Phys 117:4133 Roos BO (1999). Acc Chem Res 32:137 Roos BO, Andersson K, Fulscher MP, Malmqvist PA, SerranoAndres L, Pierloot K, Merchan M (1996). Adv Chem Phys, 93:219 Gross EUK, Dobson JF, Petersilka M (1996) In: Nalewajski RF (ed) density functional theory II. Springer, Berlin Heidelberg, New York Casida ME (1995) In: Chong DP (ed) Recent Advances in density functional methods, vol 1. World Scientific, Singapore Parac M, Grimme S (2003). Chem Phys 292:11 Grimme S, Parac M (2003). Chem phys chem 4:292 Dreuw A, Weisman JL, Head-Gordon M (2003). J Chem Phys 119:2943 Neugebauer J, Baerends EJ, Nooijen M (2004). J Chem Phys 121:6155 Parac M, Grimme S (2002). J Phys Chem A 106:6844 Parusel ABJ, Grimme S (2001). Journal Porphyrins Phthalocyanines 5:225 Grimme S, Waletzke M (1999). J Chem Phys 111:5645 Khait YG, Hoffmann MR (2004). J Chem Phys 120:5005 Van Gisbergen SJA, Guerra CF, Baerends EJ (2000). J Comput Chem 21:1511 Van Caillie C, Amos RD (2000). Chem Phys Lett 317:159 Van Caillie C, Amos RD (1999). Chem Phys Lett 308:249 Furche F, Ahlrichs R (2002). J Chem Phys 117:7433 Rappoport D, Furche F (2005). J Chem Phys 122 Santos L, Vargas A, Moreno M, Manzano BR, Lluch JM, Douhal A (2004). Journal Phys Chem A 108:9331 Wanko M, Garavelli M, Bernardi F, Niehaus TA, Frauenheim T, Elstner M (2004). J Chem Phys 120:1674 Kowalski K, Piecuch P (2004). Mol Phys 102:2425 Musial M, Bartlett RJ (2004). J Chem Phys 121:1670 Tobita M, Perera SA, Musial M, Bartlett RJ, Nooijen M, Lee JS (2003). J Chem Phys 119:10713 Stanton JF, Bartlett RJ (1993). J Chem Phys 98:7029 Piecuch P, Kowalski K, Pimienta ISO, Fan PD, Lodriguito M, McGuire MJ, Kucharski SA, Kus T, Musial M (2004). Theoretical Chemistry Accounts 112:349 Kowalski K, Piecuch P (2004). J Chem Phys 120:1715 Kucharski SA, Wloch M, Musial M, Bartlett RJ (2001). J Chem Phys 115:8263 Nooijen M, Bartlett RJ (1997). J Chem Phys 106:6441 Nooijen M, Bartlett RJ (1997). J Chem Phys 107:6812 Nooijen M, Lotrich V (2000). J Chem Phys 113:494 Korona T, Werner HJ (2003). J Chem Phys 118:3006 Cramer CJ, Truhlar DG (1999). Chem Rev 99:2161 Tomasi J (2004). Theor Chem Acc 112:184 Gao J (1995) In: Lipkowitz KB, Boyd DB (eds) Reviews in Computational Chemistry, vol 7. VCH, New York, p 119 Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D (1996). J Chem Phys 105:1968 Gordon MS, Freitag MA, Bandyopadhyay P, Jensen JH, Kairys V, Stevens WJ (2001). J Phys Chem A 105:293 Webb SP, Gordon MS (1999). J Phys Chem A 103:1265 Merrill GN, Webb SP (2003). J Phys Chem A 107:7852 Merrill GN, Webb SP, Bivin DB (2003). J Phys Chem A 107:386 Merrill GN, Webb SP (2004). J Phys Chem A 108:833 Song J, Gordon MS, Deakyne CA, Zheng WC (2004). J Phys Chem A 108:11419 Damrauer R (2000). J Am Chem Soc 122:6739 Dobrogorskaia-Mereau, II, Nemukhin AV (2005). J Comput Chem 26:865 Karelson MM, Zerner MC (1992). J Phys Chem 96:6949 Cammi R, Mennucci B, Tomasi J (2000). J Phys Chem A 104:5631 Mennucci B, Cammi R, Tomasi J (1998). J Chem Phys 109:2798 Cossi M, Barone V (2001). J Chem Phys 115:4708 Krauss M, Webb SP (1997). J Chem Phys 107:5771 Jensen L, van Duijnen PT, Snijders JG (2003). J Chem Phys 119:3800 Dallos M, Lischka H, Shepard R, Yarkony DR, Szalay PG (2004). J Chem Phys 120:7330 Hazra A, Chang HH, Nooijen M (2004). J Chem Phys 121:2125 Nooijen M (2003). Int J Quantum Chem 95:768 Borgis D, Hynes JT (1996). J Phys Chem 100:1118 Alhambra C, Sanchez ML, Corchado J, Gao JL, Truhlar DG (2001). Chem Phys Lett 347:512 Albu TV, Corchado JC, Truhlar DG (2001). J Phys Chem A 105:8465 Hammes-Schiffer S (1998). J Phys Chem A 102:10443 Billeter SR, Webb SP, Iordanov T, Agarwal PK, Hammes-Schiffer S (2001). J Chem Phys 114:6925 Billeter SR, Webb SP, Agarwal PK, Iordanov T, Hammes-Schiffer S (2001). J Am Chem Soc 123:11262 Webb SP, Hammes-Schiffer S (2000). J Chem Phys 113:5214 Iordanov T, Billeter SR, Webb SP, Hammes-Schiffer S (2001). Chem Phys Lett 338:389 Ben-Nun M, Quenneville J, Martinez TJ (2000). J Phys Chem A 104:5161 Ben-Nun M, Martinez TJ (2000). J Chem Phys 112:6113 Webb SP, Agarwal PK, Hammes-Schiffer S (2000). J Phys Chem B 104:8884 Guallar V, Batista VS, Miller WH (2000). J Chem Phys 113:9510 Webb SP, Iordanov T, Hammes-Schiffer S (2002). J Chem Phys 117:4106 Pak MV, Swalina C, Webb SP, Hammes-Schiffer S (2004). Chem Phys 304:227 Pak MV, Hammes-Schiffer S (2004). Phys Rev Lett 92 Swalina C, Pak MV, Hammes-Schiffer S (2005). J Chem Phys 123:014303 Krishnamoorthy G, Webb SP, Nguyen PK, Chowdhury PK, Halder M, Wills NJ, Carpenter S, Kraus GA, Gordon MS, Petrich JW 2005 Photochem Photobiol In press Gonzalez C, Schlegel HB (1989). J Chem Phys 90:2154 Harihara Pc, Pople JA (1973). Theor Chim Acta 28:213 Ditchfie.R, Hehre WJ, Pople JA (1971). J Chem Phys 54:724 Hehre WJ, Ditchfie.R, Pople JA (1972). J Chem Phys 56:2257 Fletcher GD, Rendell AP, Sherwood P (1997). Mol Phys 91:431 Krishnan R, Binkley JS, Seeger R, Pople JA (1980). J Chem Phys 72:650 Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993). J Comput Chem 14:1347 Dunning TH (1989). J Chem Phys 90:1007 Englman R, Jortner J (1970). Mol Phys 18:145 Chen DZ, Wang DP, Zhang HY, Tang B (2002). Chem Phys Lett 353:119 Smirnov A, Fulton DB, Andreotti A, Petrich JW (1999). J Am Chem Soc 121:7979 Petrich JW, Gordon MS, Cagle M (1998). J Phys Chem A 102:1647 Adamovic I, Freitag MA, Gordon MS (2003). J Chem Phys 118:6725 Adamovic I, Gordon MS (2005). J Phys Chem A 109:1629