Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (405 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.168, 5-year impact factor: 4.72
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-3142735758&partnerID=40&md5=456fedd2f2fa7196d8971380cc5f175c
Keywords: Density Functionals, Dipeptide Analog, Helical Conformers, Noncovalent Interactions, Atoms, Computational Methods, Conformations, Electrons, Electrostatics, Hydrogen Bonds, Mathematical Models, Molecular Dynamics, Molecular Structure, Probability Density Function, Alanine Dipeptide, Hartree-Fock Computations, Intraresidue Nonbonding Interactions, Repulsive Interactions, Polypeptides, Algorithm, Article, Chemical Structure, Chemistry, Protein Conformation, Thermodynamics,
Affiliations:
*** IBB - CNR ***
Dipartamento di Chimica, Università Federico II, Compleso Univ. Monte S. Angelo, Via Cintia, Napoli 1-80126, Italy
Ist di Biostrutture e Bioimmagini, CNR, 6 Via Mezzocannone, Napoli 1-80134, Italy
References:
Barone, V., Adamo, C., Lelj, F., (1995) J Chem Phys, 102, p. 36
Schäfer, L., Newton, S.Q., Cao, M., Peeters, A., Van Alsenoy, C., Wolinsky, K., Momany, F.A., (1993) J Am Chem Soc, 115, p. 272
Ramek, M., Yu, C.H., Schäfer, L., (1998) Can J Chem, 76, p. 566
Head-Gordon, T., Head-Gordon, M., Frisch, M.J., Brooks III, C.L., Pople, J.A., (1989) Int J Quantum Chem Quantum Biol Symp, 16, p. 311
Möhle, K., Gulßmann, M., Hofmann, H.G., (1997) J Comput Chem, 18, p. 1415
Jakli, I., Perczel, A., Farkas, O., Csaszar, A.G., Sosa, C., Csizmadia, I.G., (2000) J Comput Chem, 21, p. 626
Gould, I.R., Cornell, W.D., Hillier, I.H., (1994) J Am Chem Soc, 116, p. 9250
Beachy, M.D., Chasman, D., Murphy, R.B., Halgren, T.A., Friesner, R.A., (1997) J Am Chem Soc, 119, p. 5908
Jalkanen, K.J., Suhai, S., (1996) Chem Phys, 208, p. 81
Improta, R., Benzi, C., Barone, V., (2001) J Am Chem Soc, 123, p. 12568
Adamo, C., Barone, V., (1998) Chem Phys Lett, 298, p. 113
Benzi, C., Improta, R., Scalmani, G., Barone, V., (2002) J Comp Chem, 23, p. 341
Langella, E., Improta, R., Barone, V., (2002) J Am Chem Soc, 124, p. 11531
Langella, E., Rega, N., Improta, R., Crescenzi, O., Barone, V., (2002) J Comp Chem, 23, p. 650
Vargas, R., Garza, J., Hay, B.H., Dixon, D.A., (2002) J Phys Chem A, 106, p. 3213
Elstner, M., Jalkanen, K.J., Knapp-Mohammady, M., Frauenheim, Th., Suhai, S., (2000) Chem Phys, 256, p. 15
Kaschner, R., Hohl, D., (1998) J Phys Chem A, 102, p. 5111
Park, C., Goddard III, W.A., (2000) J Phys Chem B, 104, p. 7784
Improta, R., Rega, N., Aleman, C., Barone, V., (2001) Macromolecules, 134, p. 7550
Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J Am Chem Soc, 124, p. 7857
Butterfield, S.M., Patel, P.R., Waters, M.L., (2002) J Am Chem Soc, 124, p. 9751
Bodkin, M.J., Goodfellow, J.M., (1995) Protein Sci, 4, p. 603
Andrew, C.D., Penel, S., Jones, G.R., Doig, A., (2001) J. Proteins, 45, p. 449
Munoz, V., Serrano, L., (1995) Curr Opin Biotechnol, 6, p. 382
Micklatcher, C., Chmielewski, J., (1999) Curr Opin Chem Biol, 3, p. 724
DeGrado, W.F., Gratkowski, H., Lear, J.D., (2003) Protein Sci, 12, p. 647
Ghosh, T., Garde, S., Garcia, A.E., (2003) Biophys J, 85, p. 3187
Garcia, A.E., Sanbonmatsu, K.Y., (2002) Proc Natl Acad Sci USA, 99, p. 2782
Liu, H., Elstner, M., Kaxiras, E., Frauenheim, T., Hermans, J., Yang, W., (2001) Proteins Struct Funct Genet, 44, p. 484
Wu, Q., Yang, W., (2002) J Chem Phys, 116, p. 515
Becke, A.D., (1988) Phys Rev A, 38, p. 3098
Lee, C., Yang, W., Parr, R.G., (1988) Phys Rev B, 37, p. 785
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys Rev Lett, 77, p. 3865
Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, P., (1992) Phys Rev B, p. 46
Becke, A.D., (1993) J Chem Phys, 98, p. 5648
Boese, A.D., Handy, N., (2001) J Chem Phys, 114, p. 5497
Moller, C., Plesset, M.S., (1934) Phys Rev, 46, p. 618
Krishnan, R., Pople, J.A., (1978) Int J Quantum Chem, 14, p. 91
Bartlett, R.J., Purvis, G.D., (1978) Int J Quantum Chem, 14, p. 516
Pople, J.A., Head-Gordon, M., Raghavachari, K., (1987) J Chem Phys, 87, p. 5968
Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J Chem Phys, 56, p. 2257
McLean, A.D., Chandler, G.S., (1980) J Chem Phys, 72, p. 5639
Clark, T., Chandrasekhar, J., Spitznagel, G.W., Schleyer, P.v.R., (1983) J Comp Chem, 4, p. 294
Woon, D.E., Dunning Jr., T.H., (1993) J Chem Phys, 98, p. 1358
Boys, S.F., Bernardi, F., (1970) Mol Phys, 19, p. 553
Frisch, M.J., (2003) Gaussian, 3. , Gaussian, Inc.: Pittsburgh, PA
Kamiya, M., Tsuneda, T., Hirao, K., (2002) J Chem Phys, 117, p. 6010
Tsuneda, T., Suzumura, T., Hirao, K., (1999) J Chem Phys, 110, p. 10664
Wu, X., Vargas, M.C., Nayak, S., Lotrich, V., Scoles, G., (2001) J Chem Phys, 115, p. 8748
Tsuzuki, S., Luthy, H.P., (2001) J Chem Phys, 114, p. 3949
Wesolowski, T.A., Parisel, O., Ellinger, Y., Weber, J., (1997) J Phys Chem A, 101, p. 7818
Zhang, Y., Pan, W., Yang, W., (1997) J Chem Phys, 107, p. 7921
Lacks, D.J., Gordon, R.G., (1993) Phys Rev A, 47, p. 4681
Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Sch fer, L., Newton, S. Q., Cao, M., Peeters, A., Van Alsenoy, C., Wolinsky, K., Momany, F. A., (1993) J Am Chem Soc, 115, p. 272
Ramek, M., Yu, C. H., Sch fer, L., (1998) Can J Chem, 76, p. 566
M hle, K., Gul mann, M., Hofmann, H. G., (1997) J Comput Chem, 18, p. 1415
Gould, I. R., Cornell, W. D., Hillier, I. H., (1994) J Am Chem Soc, 116, p. 9250
Beachy, M. D., Chasman, D., Murphy, R. B., Halgren, T. A., Friesner, R. A., (1997) J Am Chem Soc, 119, p. 5908
Jalkanen, K. J., Suhai, S., (1996) Chem Phys, 208, p. 81
Butterfield, S. M., Patel, P. R., Waters, M. L., (2002) J Am Chem Soc, 124, p. 9751
Bodkin, M. J., Goodfellow, J. M., (1995) Protein Sci, 4, p. 603
Andrew, C. D., Penel, S., Jones, G. R., Doig, A., (2001) J. Proteins, 45, p. 449
DeGrado, W. F., Gratkowski, H., Lear, J. D., (2003) Protein Sci, 12, p. 647
Garcia, A. E., Sanbonmatsu, K. Y., (2002) Proc Natl Acad Sci USA, 99, p. 2782
Becke, A. D., (1988) Phys Rev A, 38, p. 3098
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys Rev Lett, 77, p. 3865
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., Fiolhais, P., (1992) Phys Rev B, p. 46
Becke, A. D., (1993) J Chem Phys, 98, p. 5648
Boese, A. D., Handy, N., (2001) J Chem Phys, 114, p. 5497
Bartlett, R. J., Purvis, G. D., (1978) Int J Quantum Chem, 14, p. 516
Pople, J. A., Head-Gordon, M., Raghavachari, K., (1987) J Chem Phys, 87, p. 5968
Hehre, W. J., Ditchfield, R., Pople, J. A., (1972) J Chem Phys, 56, p. 2257
McLean, A. D., Chandler, G. S., (1980) J Chem Phys, 72, p. 5639
Woon, D. E., Dunning Jr., T. H., (1993) J Chem Phys, 98, p. 1358
Boys, S. F., Bernardi, F., (1970) Mol Phys, 19, p. 553
Frisch, M. J., (2003) Gaussian, 3. , Gaussian, Inc.: Pittsburgh, PA
Wu, X., Vargas, M. C., Nayak, S., Lotrich, V., Scoles, G., (2001) J Chem Phys, 115, p. 8748
Wesolowski, T. A., Parisel, O., Ellinger, Y., Weber, J., (1997) J Phys Chem A, 101, p. 7818
Lacks, D. J., Gordon, R. G., (1993) Phys Rev A, 47, p. 4681
Lieb, E. H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.168, 5-year impact factor: 4.72
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-3142735758&partnerID=40&md5=456fedd2f2fa7196d8971380cc5f175c
Keywords: Density Functionals, Dipeptide Analog, Helical Conformers, Noncovalent Interactions, Atoms, Computational Methods, Conformations, Electrons, Electrostatics, Hydrogen Bonds, Mathematical Models, Molecular Dynamics, Molecular Structure, Probability Density Function, Alanine Dipeptide, Hartree-Fock Computations, Intraresidue Nonbonding Interactions, Repulsive Interactions, Polypeptides, Algorithm, Article, Chemical Structure, Chemistry, Protein Conformation, Thermodynamics,
Affiliations:
*** IBB - CNR ***
Dipartamento di Chimica, Università Federico II, Compleso Univ. Monte S. Angelo, Via Cintia, Napoli 1-80126, Italy
Ist di Biostrutture e Bioimmagini, CNR, 6 Via Mezzocannone, Napoli 1-80134, Italy
References:
Barone, V., Adamo, C., Lelj, F., (1995) J Chem Phys, 102, p. 36
Schäfer, L., Newton, S.Q., Cao, M., Peeters, A., Van Alsenoy, C., Wolinsky, K., Momany, F.A., (1993) J Am Chem Soc, 115, p. 272
Ramek, M., Yu, C.H., Schäfer, L., (1998) Can J Chem, 76, p. 566
Head-Gordon, T., Head-Gordon, M., Frisch, M.J., Brooks III, C.L., Pople, J.A., (1989) Int J Quantum Chem Quantum Biol Symp, 16, p. 311
Möhle, K., Gulßmann, M., Hofmann, H.G., (1997) J Comput Chem, 18, p. 1415
Jakli, I., Perczel, A., Farkas, O., Csaszar, A.G., Sosa, C., Csizmadia, I.G., (2000) J Comput Chem, 21, p. 626
Gould, I.R., Cornell, W.D., Hillier, I.H., (1994) J Am Chem Soc, 116, p. 9250
Beachy, M.D., Chasman, D., Murphy, R.B., Halgren, T.A., Friesner, R.A., (1997) J Am Chem Soc, 119, p. 5908
Jalkanen, K.J., Suhai, S., (1996) Chem Phys, 208, p. 81
Improta, R., Benzi, C., Barone, V., (2001) J Am Chem Soc, 123, p. 12568
Adamo, C., Barone, V., (1998) Chem Phys Lett, 298, p. 113
Benzi, C., Improta, R., Scalmani, G., Barone, V., (2002) J Comp Chem, 23, p. 341
Langella, E., Improta, R., Barone, V., (2002) J Am Chem Soc, 124, p. 11531
Langella, E., Rega, N., Improta, R., Crescenzi, O., Barone, V., (2002) J Comp Chem, 23, p. 650
Vargas, R., Garza, J., Hay, B.H., Dixon, D.A., (2002) J Phys Chem A, 106, p. 3213
Elstner, M., Jalkanen, K.J., Knapp-Mohammady, M., Frauenheim, Th., Suhai, S., (2000) Chem Phys, 256, p. 15
Kaschner, R., Hohl, D., (1998) J Phys Chem A, 102, p. 5111
Park, C., Goddard III, W.A., (2000) J Phys Chem B, 104, p. 7784
Improta, R., Rega, N., Aleman, C., Barone, V., (2001) Macromolecules, 134, p. 7550
Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J Am Chem Soc, 124, p. 7857
Butterfield, S.M., Patel, P.R., Waters, M.L., (2002) J Am Chem Soc, 124, p. 9751
Bodkin, M.J., Goodfellow, J.M., (1995) Protein Sci, 4, p. 603
Andrew, C.D., Penel, S., Jones, G.R., Doig, A., (2001) J. Proteins, 45, p. 449
Munoz, V., Serrano, L., (1995) Curr Opin Biotechnol, 6, p. 382
Micklatcher, C., Chmielewski, J., (1999) Curr Opin Chem Biol, 3, p. 724
DeGrado, W.F., Gratkowski, H., Lear, J.D., (2003) Protein Sci, 12, p. 647
Ghosh, T., Garde, S., Garcia, A.E., (2003) Biophys J, 85, p. 3187
Garcia, A.E., Sanbonmatsu, K.Y., (2002) Proc Natl Acad Sci USA, 99, p. 2782
Liu, H., Elstner, M., Kaxiras, E., Frauenheim, T., Hermans, J., Yang, W., (2001) Proteins Struct Funct Genet, 44, p. 484
Wu, Q., Yang, W., (2002) J Chem Phys, 116, p. 515
Becke, A.D., (1988) Phys Rev A, 38, p. 3098
Lee, C., Yang, W., Parr, R.G., (1988) Phys Rev B, 37, p. 785
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys Rev Lett, 77, p. 3865
Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, P., (1992) Phys Rev B, p. 46
Becke, A.D., (1993) J Chem Phys, 98, p. 5648
Boese, A.D., Handy, N., (2001) J Chem Phys, 114, p. 5497
Moller, C., Plesset, M.S., (1934) Phys Rev, 46, p. 618
Krishnan, R., Pople, J.A., (1978) Int J Quantum Chem, 14, p. 91
Bartlett, R.J., Purvis, G.D., (1978) Int J Quantum Chem, 14, p. 516
Pople, J.A., Head-Gordon, M., Raghavachari, K., (1987) J Chem Phys, 87, p. 5968
Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J Chem Phys, 56, p. 2257
McLean, A.D., Chandler, G.S., (1980) J Chem Phys, 72, p. 5639
Clark, T., Chandrasekhar, J., Spitznagel, G.W., Schleyer, P.v.R., (1983) J Comp Chem, 4, p. 294
Woon, D.E., Dunning Jr., T.H., (1993) J Chem Phys, 98, p. 1358
Boys, S.F., Bernardi, F., (1970) Mol Phys, 19, p. 553
Frisch, M.J., (2003) Gaussian, 3. , Gaussian, Inc.: Pittsburgh, PA
Kamiya, M., Tsuneda, T., Hirao, K., (2002) J Chem Phys, 117, p. 6010
Tsuneda, T., Suzumura, T., Hirao, K., (1999) J Chem Phys, 110, p. 10664
Wu, X., Vargas, M.C., Nayak, S., Lotrich, V., Scoles, G., (2001) J Chem Phys, 115, p. 8748
Tsuzuki, S., Luthy, H.P., (2001) J Chem Phys, 114, p. 3949
Wesolowski, T.A., Parisel, O., Ellinger, Y., Weber, J., (1997) J Phys Chem A, 101, p. 7818
Zhang, Y., Pan, W., Yang, W., (1997) J Chem Phys, 107, p. 7921
Lacks, D.J., Gordon, R.G., (1993) Phys Rev A, 47, p. 4681
Levy, M., Perdew, J.P., (1993) Phys Rev B, 48, p. 11638
Lieb, E.H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Sch fer, L., Newton, S. Q., Cao, M., Peeters, A., Van Alsenoy, C., Wolinsky, K., Momany, F. A., (1993) J Am Chem Soc, 115, p. 272
Ramek, M., Yu, C. H., Sch fer, L., (1998) Can J Chem, 76, p. 566
M hle, K., Gul mann, M., Hofmann, H. G., (1997) J Comput Chem, 18, p. 1415
Gould, I. R., Cornell, W. D., Hillier, I. H., (1994) J Am Chem Soc, 116, p. 9250
Beachy, M. D., Chasman, D., Murphy, R. B., Halgren, T. A., Friesner, R. A., (1997) J Am Chem Soc, 119, p. 5908
Jalkanen, K. J., Suhai, S., (1996) Chem Phys, 208, p. 81
Butterfield, S. M., Patel, P. R., Waters, M. L., (2002) J Am Chem Soc, 124, p. 9751
Bodkin, M. J., Goodfellow, J. M., (1995) Protein Sci, 4, p. 603
Andrew, C. D., Penel, S., Jones, G. R., Doig, A., (2001) J. Proteins, 45, p. 449
DeGrado, W. F., Gratkowski, H., Lear, J. D., (2003) Protein Sci, 12, p. 647
Garcia, A. E., Sanbonmatsu, K. Y., (2002) Proc Natl Acad Sci USA, 99, p. 2782
Becke, A. D., (1988) Phys Rev A, 38, p. 3098
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys Rev Lett, 77, p. 3865
Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., Fiolhais, P., (1992) Phys Rev B, p. 46
Becke, A. D., (1993) J Chem Phys, 98, p. 5648
Boese, A. D., Handy, N., (2001) J Chem Phys, 114, p. 5497
Bartlett, R. J., Purvis, G. D., (1978) Int J Quantum Chem, 14, p. 516
Pople, J. A., Head-Gordon, M., Raghavachari, K., (1987) J Chem Phys, 87, p. 5968
Hehre, W. J., Ditchfield, R., Pople, J. A., (1972) J Chem Phys, 56, p. 2257
McLean, A. D., Chandler, G. S., (1980) J Chem Phys, 72, p. 5639
Woon, D. E., Dunning Jr., T. H., (1993) J Chem Phys, 98, p. 1358
Boys, S. F., Bernardi, F., (1970) Mol Phys, 19, p. 553
Frisch, M. J., (2003) Gaussian, 3. , Gaussian, Inc.: Pittsburgh, PA
Wu, X., Vargas, M. C., Nayak, S., Lotrich, V., Scoles, G., (2001) J Chem Phys, 115, p. 8748
Wesolowski, T. A., Parisel, O., Ellinger, Y., Weber, J., (1997) J Phys Chem A, 101, p. 7818
Lacks, D. J., Gordon, R. G., (1993) Phys Rev A, 47, p. 4681
Lieb, E. H., Oxford, S., (1981) Int J Quantum Chem, 19, p. 427
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
The role of intraresidue interactions in determining the conformational behavior of polypeptides is analyzed by means of density functional and post-Hartree-Fock computations on the alanine dipeptide analog and other model compounds. Our computations show that the accuracy of current density functionals is sufficient for H-bond, electrostatic, inductive, and short-range repulsive interactions, whereas medium-range attractions between electron-rich atoms and/or bonds are underestimated. This leads, in turn, to an underestimation of the stability of helical structures w.r.t. extended or folded conformers involving H-bonds. Those results could pave the route for devising local ad hoc corrections able to significantly improve structural and dynamic predictions for polypeptides issuing from DFT computations. © 2004 Wiley Periodicals, Inc.
The role of intraresidue interactions in determining the conformational behavior of polypeptides is analyzed by means of density functional and post-Hartree-Fock computations on the alanine dipeptide analog and other model compounds. Our computations show that the accuracy of current density functionals is sufficient for H-bond, electrostatic, inductive, and short-range repulsive interactions, whereas medium-range attractions between electron-rich atoms and/or bonds are underestimated. This leads, in turn, to an underestimation of the stability of helical structures w.r.t. extended or folded conformers involving H-bonds. Those results could pave the route for devising local ad hoc corrections able to significantly improve structural and dynamic predictions for polypeptides issuing from DFT computations. © 2004 Wiley Periodicals, Inc.
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions
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Impact Factor: 5.317
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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (423 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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Langella E, Improta R, Barone V
* Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (545 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Impact Factor: 6.201
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Langella E, Rega N, Improta R, Crescenzi O, Barone V
* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (292 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
Impact Factor: 2.931
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Benzi C, Improta R, Scalmani G, Barone V
* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (304 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (280 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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9 Records (8 excluding Abstracts).
Total impact factor: 40.856 (37.707 excluding Abstracts).
Total 5 year impact factor: 59.061 (55.94 excluding Abstracts).
Total impact factor: 40.856 (37.707 excluding Abstracts).
Total 5 year impact factor: 59.061 (55.94 excluding Abstracts).
405 views. Last view on Sunday 12 March 2023, 17:18:08
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