-
2
-
-
0000375731
-
-
Proynov, E. I.; Vela, A.; Salahub, D. R. Chem. Phys. Lett. 1994, 230, 419.
-
(1994)
Chem. Phys. Lett
, vol.230
, pp. 419
-
-
Proynov, E.I.1
Vela, A.2
Salahub, D.R.3
-
4
-
-
0021661862
-
-
Ghosh, S. K.; Berkowitz, M.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1984, 81, 8028.
-
(1984)
Proc. Natl. Acad. Sci. U.S.A
, vol.81
, pp. 8028
-
-
Ghosh, S.K.1
Berkowitz, M.2
Parr, R.G.3
-
7
-
-
0001674275
-
-
Proynov, E. I.; Sirois, S.; Salahub, D. R. Int. J. Quantum Chem. 1997, 64, 427.
-
(1997)
Int. J. Quantum Chem
, vol.64
, pp. 427
-
-
Proynov, E.I.1
Sirois, S.2
Salahub, D.R.3
-
8
-
-
0034512596
-
-
Proynov, E.; Chermette, H.; Salahub, D. R. J. Chem. Phys. 2000, 113, 10013.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 10013
-
-
Proynov, E.1
Chermette, H.2
Salahub, D.R.3
-
9
-
-
0000983566
-
-
Sirois, S.; Proynov, E. I.; Nguyen, D. T.; Salahub, D. R. J. Chem. Phys. 1997, 107, 6770.
-
(1997)
J. Chem. Phys
, vol.107
, pp. 6770
-
-
Sirois, S.1
Proynov, E.I.2
Nguyen, D.T.3
Salahub, D.R.4
-
10
-
-
36148963343
-
-
Ph.D. Thesis, Université de Montréal, Montreal
-
Sirois, S. Ph.D. Thesis, Université de Montréal, Montreal, 1996.
-
(1996)
-
-
Sirois, S.1
-
11
-
-
0011081816
-
Density Functional Theory and its application to hydrogen bonded systems
-
Dusan Hadzi, D, Ed, Wiley: New York
-
Guo, H.; Sirois, S.; Proynov, E. I.; Salahub, D. R. Density Functional Theory and its application to hydrogen bonded systems. In Theoretical Treatments of Hydrogen Bonding; Dusan Hadzi, D., Ed.; Wiley: New York, 1997; pp 49-74.
-
(1997)
Theoretical Treatments of Hydrogen Bonding
, pp. 49-74
-
-
Guo, H.1
Sirois, S.2
Proynov, E.I.3
Salahub, D.R.4
-
12
-
-
0042914692
-
Improving the functionals, extending the applications
-
Transition State Modeling for Catalysis; Truhlar, D. G, Morokuma, K, Eds, American Chemical Society: Washington, DC
-
Salahub, D. R.; Chretien, S.; Milet, A.; Proynov, E. Improving the functionals, extending the applications. In Transition State Modeling for Catalysis; Truhlar, D. G., Morokuma, K., Eds.; American Chemical Society: Washington, DC, 1999; ACS Series 721, pp 20-32.
-
(1999)
ACS Series
, vol.721
, pp. 20-32
-
-
Salahub, D.R.1
Chretien, S.2
Milet, A.3
Proynov, E.4
-
13
-
-
2642544187
-
-
Grüning, M.; Gritsenko, O. V.; Baerends, E. J. J. Phys. Chem. A 2004, 108, 4459.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 4459
-
-
Grüning, M.1
Gritsenko, O.V.2
Baerends, E.J.3
-
14
-
-
36148941773
-
-
Grüning, M. Ph.D. Thesis, Vrije Universiteit, Amsterdam, 2003.
-
Grüning, M. Ph.D. Thesis, Vrije Universiteit, Amsterdam, 2003.
-
-
-
-
17
-
-
3343014210
-
-
Perdew, J. P.; Kurth, S.; Zupan, A.; Blaha, P. Phys. Rev. Lett. 1999, 82, 2544.
-
(1999)
Phys. Rev. Lett
, vol.82
, pp. 2544
-
-
Perdew, J.P.1
Kurth, S.2
Zupan, A.3
Blaha, P.4
-
18
-
-
0000735247
-
-
Kurth, S.; Perdew, J. P.; Blaha, P. Int. J. Quantum Chem. 1999, 75, 889.
-
(1999)
Int. J. Quantum Chem
, vol.75
, pp. 889
-
-
Kurth, S.1
Perdew, J.P.2
Blaha, P.3
-
19
-
-
0242593713
-
-
Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 146401
-
-
Tao, J.1
Perdew, J.P.2
Staroverov, V.N.3
Scuseria, G.E.4
-
21
-
-
27344452533
-
-
Zhao, Y.; Schultz, E.; Truhlar, D. G. J. Chem. Phys. 2005, 123, 161103.
-
(2005)
J. Chem. Phys
, vol.123
, pp. 161103
-
-
Zhao, Y.1
Schultz, E.2
Truhlar, D.G.3
-
22
-
-
1642408436
-
-
Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Phys. Rev. B 2004, 69, 75102.
-
(2004)
Phys. Rev. B
, vol.69
, pp. 75102
-
-
Staroverov, V.N.1
Scuseria, G.E.2
Tao, J.3
Perdew, J.P.4
-
28
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys Rev. B 1988, 37, 785.
-
(1988)
Phys Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
29
-
-
1542368203
-
-
Gritsenko, O. V.; Rubio, A.; Balbás, L. C.; Alonso, J. A. Phys. Rev. A 1993, 47, 1811.
-
(1993)
Phys. Rev. A
, vol.47
, pp. 1811
-
-
Gritsenko, O.V.1
Rubio, A.2
Balbás, L.C.3
Alonso, J.A.4
-
31
-
-
77957074434
-
Nonlocal density functionals for exchange and correlation: Theory and applications
-
Seminario, J. M, Politzer, P, Eds, Elsevier: Amsterdam, The Netherlands
-
Burke, K.; Perdew, J. P.; Levy, M. Nonlocal density functionals for exchange and correlation: Theory and applications. In Modern Density Functional Theory. A Tool for Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, The Netherlands, 1995; p 29.
-
(1995)
Modern Density Functional Theory. A Tool for Chemistry
, pp. 29
-
-
Burke, K.1
Perdew, J.P.2
Levy, M.3
-
33
-
-
0000550666
-
-
Rajagopal, A.; Kimball, J.; Banerjee, M. Phys. Rev. B 1978, 18, 2339.
-
(1978)
Phys. Rev. B
, vol.18
, pp. 2339
-
-
Rajagopal, A.1
Kimball, J.2
Banerjee, M.3
-
35
-
-
0001022891
-
-
Proynov, E. I.; Vela, A.; Salahub, D. R. Phys. Rev. A 1994, 50, 3766.
-
(1994)
Phys. Rev. A
, vol.50
, pp. 3766
-
-
Proynov, E.I.1
Vela, A.2
Salahub, D.R.3
-
46
-
-
36148973620
-
-
Casida, M. E.; Daul, C. A.; Goursot, A.; Koester, A.; Petterson, L.; Proynov, E.; St-Amant, A.; Salahub, D. R. (principal authors). Duarte, H.; Godbout, N.; Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Sim, F.; Vela, A. (contributing authors) deMon Software- deMon-KS3 Module; University of Montreal: Montreal, QC, 1996.
-
Casida, M. E.; Daul, C. A.; Goursot, A.; Koester, A.; Petterson, L.; Proynov, E.; St-Amant, A.; Salahub, D. R. (principal authors). Duarte, H.; Godbout, N.; Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Sim, F.; Vela, A. (contributing authors) deMon Software- deMon-KS3 Module; University of Montreal: Montreal, QC, 1996.
-
-
-
-
47
-
-
33746563448
-
-
Shao, Y, Fusti-Molnar, L, Jung, Y, Kussmann, J, Ochsenfeld, C, Brown, S. T, Gilbert, A. T. B, Slipchenko, L. V, Levchenko, S. V, O'Neill, D. P, DiStasio, R. A, Jr, Lochan, R. C, Wang, T, Beran, G. J. O, Besley, N. A, Herbert, J. M, Lin, C. Y, Van Voorhis, T, Chien, S. H, Sodt, A, Steele, R. P, Rassolov, V. A, Maslen, P. E, Korambath, P. P, Adamson, R. D, Austin, B, Baker, J, Byrd, E. F. C, Dachsel, H, Doerksen, R. J, Dreuw, A, Dunietz, B. D, Dutoi, A. D, Furlani, T. R, Gwaltney, S. R, Heyden, A, Hirata, S, Hsu, C. P, Kedziora, G, Khalliulin, R. Z, Klunzinger, P, Lee, A. M, Lee, M. S, Liang, W, Lotan, I, Nair, N, Peters, B, Proynov, E. I, Pieniazek, P. A, Rhee, Y. M, Ritchie, J, Rosta, E, Sherrill, C. D, Simmonett, A. C, Subotnik, J. E, Woodcock, H. J, III; Zhang, W, Bell, A. T, Chakraborty, A. K, Chipman, D. M, Keil, F. J, Warshel, A, Hehre, W. J, Schaefer, H. F, III; Kong, J, Krylov, A. I, Gill, P. M. W, Head-Gordon
-
Shao, Y.; Fusti-Molnar, L.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, R. A., Jr.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C. P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, H. J., III; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F., III; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 3172.
-
-
-
-
48
-
-
0002666265
-
-
Neumann, R.; Nobes, R. H.; Handy, N. C. Mol. Phys. 1996, 87, 1.
-
(1996)
Mol. Phys
, vol.87
, pp. 1
-
-
Neumann, R.1
Nobes, R.H.2
Handy, N.C.3
-
50
-
-
0000582695
-
-
Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557.
-
(1992)
Chem. Phys. Lett
, vol.199
, pp. 557
-
-
Pople, J.A.1
Gill, P.M.W.2
Johnson, B.G.3
-
53
-
-
0001470765
-
-
Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
-
(1992)
Can. J. Chem
, vol.70
, pp. 560
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
55
-
-
84947139439
-
-
Murray, C. W.; Handy, N. C.; Laming, G. J. Mol. Phys. 1993, 4, 997.
-
(1993)
Mol. Phys
, vol.4
, pp. 997
-
-
Murray, C.W.1
Handy, N.C.2
Laming, G.J.3
-
57
-
-
0001447932
-
-
Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506.
-
(1993)
Chem. Phys. Lett
, vol.209
, pp. 506
-
-
Gill, P.M.W.1
Johnson, B.G.2
Pople, J.A.3
-
58
-
-
34547649205
-
-
Kong, J.; Brown, S. T.; Fusti-Molnar, L. J. Chem. Phys. 2006, 124, 094109.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 094109
-
-
Kong, J.1
Brown, S.T.2
Fusti-Molnar, L.3
-
59
-
-
0000109748
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
-
(1997)
J. Chem. Phys
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
65
-
-
0035870571
-
-
Bak, K. L.; Gauss, J.; Jørgensen, P.; Olsen, J.; Helgaker, T.; Stanton, J. F. J. Chem. Phys. 2001, 114, 6548.
-
(2001)
J. Chem. Phys
, vol.114
, pp. 6548
-
-
Bak, K.L.1
Gauss, J.2
Jørgensen, P.3
Olsen, J.4
Helgaker, T.5
Stanton, J.F.6
-
67
-
-
36148966620
-
Structure Data of Free Polyatomic Molecules
-
Hellwege, K. H, Hellwege, A. M, Eds, Landolt-Börnstein, Group II, Springer: Berlin, Germany
-
Structure Data of Free Polyatomic Molecules; Hellwege, K. H., Hellwege, A. M., Eds.; Landolt-Börnstein, New Series, Group II, Springer: Berlin, Germany, 1979; Vol. 7, pp 3-250.
-
(1979)
New Series
, vol.7
, pp. 3-250
-
-
|