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Volumn 23, Issue 4, 2013, Pages 689-696

TDDFT calculations of electronic spectra of benzoxazoles undergoing excited state proton transfer

Author keywords

Absorption; Benzoxazole derivatives; Density functional theory; Excited state proton transfer; Fluorescence; Radiationless transitions

Indexed keywords

BENZOXAZOLE DERIVATIVES; ELECTRONIC SPECTRUM; EXCITED-STATE PROTON TRANSFER; FIRST EXCITED STATE; OSCILLATOR STRENGTHS; RADIATIONLESS TRANSITION; TDDFT CALCULATIONS; VERTICAL TRANSITIONS;

EID: 84879883598     PISSN: 10530509     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10895-013-1196-8     Document Type: Article
Times cited : (23)

References (36)
  • 1
    • 0002621322 scopus 로고
    • Excited state intramolecular proton transfer. Part 1: ESIPT to nitrogen
    • 1:CAS:528:DyaK2cXhs1aqt74%3D
    • Ormson SM, Brown RG (1994) Excited state intramolecular proton transfer. Part 1: ESIPT to nitrogen. Prog React Kinet 19:45-91
    • (1994) Prog React Kinet , vol.19 , pp. 45-91
    • Ormson, S.M.1    Brown, R.G.2
  • 2
    • 0000734502 scopus 로고
    • Excited state intramolecular proton transfer. Part 2. ESIPT to oxygen
    • Le Gourrierec D, Ormson SM, Brown RG (1994) Excited state intramolecular proton transfer. Part 2. ESIPT to oxygen. Prog React Kinet 19:211-275
    • (1994) Prog React Kinet , vol.19 , pp. 211-275
    • Le Gourrierec, D.1    Ormson, S.M.2    Brown, R.G.3
  • 3
    • 0347553771 scopus 로고    scopus 로고
    • The host/guest type of excited-state proton transfer; A general review
    • 1:CAS:528:DC%2BD3MXns1GhtLs%3D
    • Chou P-T (2001) The host/guest type of excited-state proton transfer; a general review. J Chin Chem Soc 48:651-682
    • (2001) J Chin Chem Soc , vol.48 , pp. 651-682
    • Chou, P.-T.1
  • 4
    • 80051748904 scopus 로고    scopus 로고
    • Advanced organic optoelectronic materials: Harnessing excited-state intramolecular proton transfer (ESIPT) process
    • 21780312 10.1002/adma.201102046 1:CAS:528:DC%2BC3MXptFOjsrw%3D
    • Kwon JE, Park SY (2011) Advanced organic optoelectronic materials: harnessing excited-state intramolecular proton transfer (ESIPT) process. Adv Mater 23:3615-3642
    • (2011) Adv Mater , vol.23 , pp. 3615-3642
    • Kwon, J.E.1    Park, S.Y.2
  • 5
    • 84862290813 scopus 로고    scopus 로고
    • Excited state intramolecular proton transfer (ESIPT): From principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials
    • 22193300 10.1039/c2cp23144a 1:CAS:528:DC%2BC38Xot1Gqtr0%3D
    • Zhao J, Ji S, Chen Y, Guo H, Yang P (2012) Excited state intramolecular proton transfer (ESIPT): from principal photophysics to the development of new chromophores and applications in fluorescent molecular probes and luminescent materials. Phys Chem Chem Phys 14:8803-8817
    • (2012) Phys Chem Chem Phys , vol.14 , pp. 8803-8817
    • Zhao, J.1    Ji, S.2    Chen, Y.3    Guo, H.4    Yang, P.5
  • 6
    • 0037705772 scopus 로고    scopus 로고
    • Optical switching of 2-(2′-hydroxyphenyl)benzoxazole in different solvents
    • 10.1007/s00340-003-1164-0
    • Chen W, Zhang G, Wang H, Yu Y, Xiong F, Tang G (2003) Optical switching of 2-(2′-hydroxyphenyl)benzoxazole in different solvents. Appl Phys B 76:677-681
    • (2003) Appl Phys B , vol.76 , pp. 677-681
    • Chen, W.1    Zhang, G.2    Wang, H.3    Yu, Y.4    Xiong, F.5    Tang, G.6
  • 7
    • 33748891059 scopus 로고    scopus 로고
    • Two-photon-induced excited state intramolecular proton transfer process and nonlinear optical properties of HBT in cyclohexane solution
    • 10.1088/1464-4258/8/10/003 1:CAS:528:DC%2BD28XhtlSmsrrI
    • Zheng J, Guo Y, Li X, Zhang G, Chen W (2006) Two-photon-induced excited state intramolecular proton transfer process and nonlinear optical properties of HBT in cyclohexane solution. J Opt A Pure Appl Opt 8:835-839
    • (2006) J Opt A Pure Appl Opt , vol.8 , pp. 835-839
    • Zheng, J.1    Guo, Y.2    Li, X.3    Zhang, G.4    Chen, W.5
  • 8
    • 0027813499 scopus 로고
    • Synthesis and photophysical properties of fluorescent 2,5-dibenzoxazolylphenoles and related compounds with excited state proton transfer
    • 10.1002/jhet.5570300626 1:CAS:528:DyaK2cXislShsr8%3D
    • Kauffman JM, Bajwa GS (1993) Synthesis and photophysical properties of fluorescent 2,5-dibenzoxazolylphenoles and related compounds with excited state proton transfer. J Heterocycl Chem 30:1613-1622
    • (1993) J Heterocycl Chem , vol.30 , pp. 1613-1622
    • Kauffman, J.M.1    Bajwa, G.S.2
  • 9
    • 0001256486 scopus 로고
    • The role of tautomeric and rotameric species in the photophysics of 2-(2′-hydroxyphenyl)benzoxazole
    • 10.1016/0301-0104(83)85078-2 1:CAS:528:DyaL3sXks1Whsb4%3D
    • Woolfe GJ, Melzig M, Schneider S, Dörr F (1983) The role of tautomeric and rotameric species in the photophysics of 2-(2′- hydroxyphenyl)benzoxazole. Chem Phys 77:213-221
    • (1983) Chem Phys , vol.77 , pp. 213-221
    • Woolfe, G.J.1    Melzig, M.2    Schneider, S.3    Dörr, F.4
  • 10
    • 0037129512 scopus 로고    scopus 로고
    • Solvent-dependent photoinduced tautomerization of 2-(2′- hydroxyphenyl)benzoxazole
    • 10.1021/jp013915o 1:CAS:528:DC%2BD38Xit1Ogsbk%3D
    • Abou-Zied OK, Jimenez R, Thompson EHZ, Millar DP, Romesberg FE (2002) Solvent-dependent photoinduced tautomerization of 2-(2′-hydroxyphenyl) benzoxazole. J Phys Chem A 106:3665-3672
    • (2002) J Phys Chem A , vol.106 , pp. 3665-3672
    • Abou-Zied, O.K.1    Jimenez, R.2    Thompson, E.H.Z.3    Millar, D.P.4    Romesberg, F.E.5
  • 11
    • 0037427655 scopus 로고    scopus 로고
    • Femtosecond fluorescence upconversion studies of excited-state proton-transfer dynamics in 2-(2′-hydroxyphenyl)benzoxazole (HBO) in liquid solution and DNA
    • 10.1016/S0009-2614(02)01741-4 1:CAS:528:DC%2BD38XptlWgt7k%3D
    • Wang H, Zhang H, Abu-Zied OK, Yu C, Romesberg FE, Glasbeek M (2003) Femtosecond fluorescence upconversion studies of excited-state proton-transfer dynamics in 2-(2′-hydroxyphenyl)benzoxazole (HBO) in liquid solution and DNA. Chem Phys Lett 367:599-608
    • (2003) Chem Phys Lett , vol.367 , pp. 599-608
    • Wang, H.1    Zhang, H.2    Abu-Zied, O.K.3    Yu, C.4    Romesberg, F.E.5    Glasbeek, M.6
  • 12
    • 0030568935 scopus 로고    scopus 로고
    • Effects of electronic delocalization on intramolecular proton transfer
    • 10.1016/0009-2614(96)00910-4 1:CAS:528:DyaK28XlvVajtLg%3D
    • Tarkka RM, Jenekhe SA (1996) Effects of electronic delocalization on intramolecular proton transfer. Chem Phys Lett 260:533-538
    • (1996) Chem Phys Lett , vol.260 , pp. 533-538
    • Tarkka, R.M.1    Jenekhe, S.A.2
  • 13
    • 0000692292 scopus 로고    scopus 로고
    • Excited state proton transfer in jet-cooled 2,5-di-(2-benzoxazolyl)phenol
    • 10.1016/S0009-2614(98)01084-7 1:CAS:528:DyaK1cXntVGitbk%3D
    • Vdovin A, Sepioł J, Jasny J, Kauffman JM, Mordziński A (1998) Excited state proton transfer in jet-cooled 2,5-di-(2-benzoxazolyl) phenol. Chem Phys Lett 296:557-565
    • (1998) Chem Phys Lett , vol.296 , pp. 557-565
    • Vdovin, A.1    Sepioł, J.2    Jasny, J.3    Kauffman, J.M.4    Mordziński, A.5
  • 14
    • 0000379027 scopus 로고
    • Mechanism of excited-state proton transfer in "double" benzoxazoles: 2,5-bis(2-benzoxazolyl)hydroquinone
    • 10.1016/0009-2614(84)85525-6
    • Mordziński A, Grabowska A, Teuchner K (1984) Mechanism of excited-state proton transfer in "double" benzoxazoles: 2,5-bis(2-benzoxazolyl)hydroquinone. Chem Phys Lett 111:383-388
    • (1984) Chem Phys Lett , vol.111 , pp. 383-388
    • Mordziński, A.1    Grabowska, A.2    Teuchner, K.3
  • 15
    • 0000263047 scopus 로고
    • Barrier for excited-state intramolecular proton transfer and proton tunneling in 2,5-bis(2-benzoxazolyl)hydroquinone
    • 10.1016/0009-2614(84)85237-9 1:CAS:528:DyaL2cXlvVSnsLc%3D
    • Brackmann U, Ernsting NP, Ouw D, Schmitt K (1984) Barrier for excited-state intramolecular proton transfer and proton tunneling in 2,5-bis(2-benzoxazolyl)hydroquinone. Chem Phys Lett 110:319-324
    • (1984) Chem Phys Lett , vol.110 , pp. 319-324
    • Brackmann, U.1    Ernsting, N.P.2    Ouw, D.3    Schmitt, K.4
  • 16
    • 33845379223 scopus 로고
    • Dual fluorescence and excited-state intramolecular proton transfer in jet-cooled 2,5-bis (2-benzoxazolyl)hydroquinone
    • 10.1021/j100269a010 1:CAS:528:DyaL2MXls12juro%3D
    • Ernsting NP (1985) Dual fluorescence and excited-state intramolecular proton transfer in jet-cooled 2,5-bis (2-benzoxazolyl)hydroquinone. J Phys Chem 89:4932-4939
    • (1985) J Phys Chem , vol.89 , pp. 4932-4939
    • Ernsting, N.P.1
  • 17
    • 36449006393 scopus 로고
    • State-selectivity of excited-state intramolecular proton transfer in a "double" benzoxazole: Jet spectroscopy and semiempirical calculations
    • 10.1063/1.462930 1:CAS:528:DyaK38Xmtlegs78%3D
    • Ernsting NP, Arthen-Engeland T, Rodriguez MA, Thiel W (1992) State-selectivity of excited-state intramolecular proton transfer in a "double" benzoxazole: jet spectroscopy and semiempirical calculations. J Chem Phys 97:3914-3919
    • (1992) J Chem Phys , vol.97 , pp. 3914-3919
    • Ernsting, N.P.1    Arthen-Engeland, T.2    Rodriguez, M.A.3    Thiel, W.4
  • 18
    • 4243437876 scopus 로고
    • Intramolecular single and double proton transfer in benzoxazole derivatives
    • 10.1016/0009-2614(83)87015-8
    • Mordziński A, Grabowska A, Kühnle W, Krówczyń ski A (1983) Intramolecular single and double proton transfer in benzoxazole derivatives. Chem Phys Lett 101:291-296
    • (1983) Chem Phys Lett , vol.101 , pp. 291-296
    • Mordziński, A.1    Grabowska, A.2    Kühnle, W.3    Krówczyń ski, A.4
  • 19
    • 0033439294 scopus 로고    scopus 로고
    • Spectral and electrooptical absorption and emission studies on internally hydrogen-bonded benzoxazole "double" derivatives: 2,5-bis(benzoxazolyl)hydroquinone (BBHQ) and 3,6-bis(benzoxazolyl)-pyrocatechol (BBPC). Single versus double proton transfer in the excited BBPC revisited
    • 10.1016/S0301-0104(99)00068-3 1:CAS:528:DyaK1MXivF2lt70%3D
    • Wortmann R, Lebus S, Reis H, Grabowska A, Kownacki K, Jarosz S (1999) Spectral and electrooptical absorption and emission studies on internally hydrogen-bonded benzoxazole "double" derivatives: 2,5- bis(benzoxazolyl)hydroquinone (BBHQ) and 3,6-bis(benzoxazolyl)-pyrocatechol (BBPC). Single versus double proton transfer in the excited BBPC revisited. Chem Phys 243:295-304
    • (1999) Chem Phys , vol.243 , pp. 295-304
    • Wortmann, R.1    Lebus, S.2    Reis, H.3    Grabowska, A.4    Kownacki, K.5    Jarosz, S.6
  • 20
    • 0000551582 scopus 로고
    • Intramolecular proton transfer in excited benzoxazoles
    • 10.1016/0009-2614(82)83624-5
    • Mordziński A, Grabowska A (1982) Intramolecular proton transfer in excited benzoxazoles. Chem Phys Lett 90:122-127
    • (1982) Chem Phys Lett , vol.90 , pp. 122-127
    • Mordziński, A.1    Grabowska, A.2
  • 21
    • 34047236476 scopus 로고    scopus 로고
    • Excited-state intramolecular proton transfer in 2-(3′-hydroxy- 2′-pyridyl)benzoxazole. Evidence of coupled proton and charge transfer in the excited state of some o-hydroxyarylbenzazoles
    • 10.1021/jp0653813
    • Ríos Vázquez S, Ríos Rodríguez MC, Mosquera M, Rodríguez-Prieto F (2007) Excited-state intramolecular proton transfer in 2-(3′-hydroxy-2′-pyridyl)benzoxazole. Evidence of coupled proton and charge transfer in the excited state of some o-hydroxyarylbenzazoles. J Phys Chem A 111:1814-1826
    • (2007) J Phys Chem A , vol.111 , pp. 1814-1826
    • Ríos Vázquez, S.1    Ríos Rodríguez, M.C.2    Mosquera, M.3    Rodríguez-Prieto, F.4
  • 22
    • 0033166370 scopus 로고    scopus 로고
    • Ab initio potential-energy functions for excited state intramolecular proton transfer: A comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone
    • 10.1039/a902565k 1:CAS:528:DyaK1MXjvFCgsrc%3D
    • Sobolewski AL, Domcke W (1999) Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone. Phys Chem Chem Phys 1:3065-3072
    • (1999) Phys Chem Chem Phys , vol.1 , pp. 3065-3072
    • Sobolewski, A.L.1    Domcke, W.2
  • 23
    • 17444370142 scopus 로고    scopus 로고
    • Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces
    • 16833649 10.1021/jp050288k 1:CAS:528:DC%2BD2MXit12is7w%3D
    • Aquino AJA, Lischka H, Hättig C (2005) Excited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces. J Phys Chem A 109:3201-3208
    • (2005) J Phys Chem A , vol.109 , pp. 3201-3208
    • Aquino, A.J.A.1    Lischka, H.2    Hättig, C.3
  • 24
    • 60449106559 scopus 로고    scopus 로고
    • Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: A case study for excited-state intramolecular proton transfer systems
    • 19224042 10.1039/b814255f 1:CAS:528:DC%2BD1MXhvFGmtr0%3D
    • Barbatti M, Aquino AJA, Lischka H, Schriever C, Lochbrunner S, Riedle E (2009) Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems. Phys Chem Chem Phys 11:1406-1415
    • (2009) Phys Chem Chem Phys , vol.11 , pp. 1406-1415
    • Barbatti, M.1    Aquino, A.J.A.2    Lischka, H.3    Schriever, C.4    Lochbrunner, S.5    Riedle, E.6
  • 25
    • 0002981086 scopus 로고
    • Singlet excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole: Spectroscopy at low temperatures, femtosecond transient absorption, and MNDO calculations
    • 10.1016/0301-0104(92)80138-L 1:CAS:528:DyaK38Xksl2ks7Y%3D
    • Arthen-Engeland T, Bultmann T, Ernsting NP, Rodriguez MA, Thiel W (1992) Singlet excited-state intramolecular proton transfer in 2-(2′- hydroxyphenyl)benzoxazole: spectroscopy at low temperatures, femtosecond transient absorption, and MNDO calculations. Chem Phys 163:43-53
    • (1992) Chem Phys , vol.163 , pp. 43-53
    • Arthen-Engeland, T.1    Bultmann, T.2    Ernsting, N.P.3    Rodriguez, M.A.4    Thiel, W.5
  • 26
    • 0348196025 scopus 로고
    • Golden rule study of excited-state proton transfer in 2-(2-hydroxyphenyl)benzoxazole and 2-(2-hydroxy-4-methylphenyl)benzoxazole
    • 10.1021/j100104a009 1:CAS:528:DyaK3sXlvFajsA%3D%3D
    • Lavtchieva L, Enchev V, Smedarchina Z (1993) Golden rule study of excited-state proton transfer in 2-(2-hydroxyphenyl)benzoxazole and 2-(2-hydroxy-4-methylphenyl)benzoxazole. J Phys Chem 97:306-310
    • (1993) J Phys Chem , vol.97 , pp. 306-310
    • Lavtchieva, L.1    Enchev, V.2    Smedarchina, Z.3
  • 27
    • 33751157565 scopus 로고
    • Excited-state intramolecular proton transfer in 2-(2′- hydroxyphenyl)benzimidazole and - Benzoxazole: Effect of rotamerism and hydrogen bonding
    • 10.1021/j100088a006 1:CAS:528:DyaK2cXlsFOjsLk%3D
    • Das K, Sarkar N, Ghosh AK, Majumdar D, Nath DN, Bhattacharyya K (1994) Excited-state intramolecular proton transfer in 2-(2′-hydroxyphenyl) benzimidazole and - benzoxazole: effect of rotamerism and hydrogen bonding. J Phys Chem 98:9126-9132
    • (1994) J Phys Chem , vol.98 , pp. 9126-9132
    • Das, K.1    Sarkar, N.2    Ghosh, A.K.3    Majumdar, D.4    Nath, D.N.5    Bhattacharyya, K.6
  • 28
    • 0034650554 scopus 로고    scopus 로고
    • Role of rotamerisation and excited state intramolecular proton transfer in the photophysics of 2-(2′-hydroxyphenyl)benzoxazole, 2-(2′-hydroxyphenyl)benzimidazole and 2-(2′-hydroxyphenyl) benzothiazole: A theoretical study
    • 10.1039/a908359f 1:CAS:528:DC%2BD3cXhvVOksQ%3D%3D
    • Purkayastha P, Chattopadhyay N (2000) Role of rotamerisation and excited state intramolecular proton transfer in the photophysics of 2-(2′- hydroxyphenyl)benzoxazole, 2-(2′-hydroxyphenyl)benzimidazole and 2-(2′-hydroxyphenyl)benzothiazole: a theoretical study. Phys Chem Chem Phys 2:203-210
    • (2000) Phys Chem Chem Phys , vol.2 , pp. 203-210
    • Purkayastha, P.1    Chattopadhyay, N.2
  • 29
    • 84962432683 scopus 로고    scopus 로고
    • Semi-empirical study of a set of 2-(2′-hydroxyphenyl)benzazoles using the polarizable continuum model
    • 10.1016/S0009-2614(00)00838-1 1:CAS:528:DC%2BD3cXlvFWjtLc%3D
    • Iglesias RS, Goncalves PFB, Livotto PR (2000) Semi-empirical study of a set of 2-(2′-hydroxyphenyl)benzazoles using the polarizable continuum model. Chem Phys Lett 327:23-28
    • (2000) Chem Phys Lett , vol.327 , pp. 23-28
    • Iglesias, R.S.1    Goncalves, P.F.B.2    Livotto, P.R.3
  • 30
    • 0000627913 scopus 로고
    • Ab initio study of ground and excited state proton transfer in 2-(2′-hydroxyphenyl)benzoxazole
    • 10.1021/j100033a014 1:CAS:528:DyaK2MXntFCgtr4%3D
    • Rios MA, Rios MC (1995) Ab initio study of ground and excited state proton transfer in 2-(2′-hydroxyphenyl)benzoxazole. J Phys Chem 99:12456-12460
    • (1995) J Phys Chem , vol.99 , pp. 12456-12460
    • Rios, M.A.1    Rios, M.C.2
  • 31
    • 77951209219 scopus 로고    scopus 로고
    • Infrared spectra of benzoxazoles exhibiting excited state proton transfer
    • 10.1016/j.vibspec.2010.01.011 1:CAS:528:DC%2BC3cXltFCgu78%3D
    • Syetov Y, Vdovin A (2010) Infrared spectra of benzoxazoles exhibiting excited state proton transfer. Vib Spectrosc 53:146-150
    • (2010) Vib Spectrosc , vol.53 , pp. 146-150
    • Syetov, Y.1    Vdovin, A.2
  • 32
    • 55349102354 scopus 로고    scopus 로고
    • Research of electronic absorption spectra of benzazols derivatives by ab initio calculations
    • 10.1002/qua.21819 1:CAS:528:DC%2BD1cXht1yns7bE
    • Irgibaeva IS, Birmizhanova DA, Barashkov NN (2008) Research of electronic absorption spectra of benzazols derivatives by ab initio calculations. Int J Quantum Chem 108:2700-2710
    • (2008) Int J Quantum Chem , vol.108 , pp. 2700-2710
    • Irgibaeva, I.S.1    Birmizhanova, D.A.2    Barashkov, N.N.3
  • 33
    • 0038765228 scopus 로고    scopus 로고
    • Double-proton transfer in 2,5-bis(2-benzoxazolyl)-hydroquinone?
    • 10.1016/S0009-2614(01)00886-7
    • Weiβ J, May V, Ernsting NP, Farztdinov V, Muhlpfordt A (2001) Double-proton transfer in 2,5-bis(2-benzoxazolyl)-hydroquinone? Chem Phys Lett 346:503-511
    • (2001) Chem Phys Lett , vol.346 , pp. 503-511
    • Wei, J.1    May, V.2    Ernsting, N.P.3    Farztdinov, V.4    Muhlpfordt, A.5
  • 34
    • 34249057193 scopus 로고    scopus 로고
    • Effect of alkyl substituents on excited state intramolecular proton transfer dynamics of jet-cooled bis(benzoxazolyl)phenols
    • 17523805 10.1063/1.2732750 7
    • Luzina E, Sepioł J, Svartsov YN, Grabowska A (2007) Effect of alkyl substituents on excited state intramolecular proton transfer dynamics of jet-cooled bis(benzoxazolyl)phenols. J Chem Phys 126:194308, 7
    • (2007) J Chem Phys , vol.126 , pp. 194308
    • Luzina, E.1    Sepioł, J.2    Svartsov, Y.N.3    Grabowska, A.4
  • 36
    • 84885102778 scopus 로고    scopus 로고
    • Advances in electronic structure theory: GAMESS a decade later
    • C.E. Dykstra G. Frenking K.S. Kim G.E. Scuseria (eds) Elsevier Amsterdam 10.1016/B978-044451719-7/50084-6
    • Gordon MC, Schmidt MW (2005) Advances in electronic structure theory: GAMESS a decade later. In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of computational chemistry, the first forty years. Elsevier, Amsterdam, pp 1167-1189
    • (2005) Theory and Applications of Computational Chemistry, the First Forty Years , pp. 1167-1189
    • Gordon, M.C.1    Schmidt, M.W.2


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