-
3
-
-
70350431514
-
-
Gruzman, D.; Karton, A.; Martin, J. M. L. J. Phys. Chem. A 2009, 113, 11974
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 11974
-
-
Gruzman, D.1
Karton, A.2
Martin, J.M.L.3
-
4
-
-
55349093934
-
Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane
-
Artnr 164101
-
Balabin, R. M. Enthalpy difference between conformations of normal alkanes: Intramolecular basis set superposition error (BSSE) in the case of n-butane and n-hexane.J. Chem. Phys. 2008, 129(16), 164101
-
(2008)
J. Chem. Phys.
, vol.129
, Issue.16
-
-
Balabin, R.M.1
-
7
-
-
72049093256
-
-
Wassermann, T. N.; Thelemann, J.; Zielke, P.; Suhm, M. A. J. Chem. Phys. 2009, 131, 161108
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 161108
-
-
Wassermann, T.N.1
Thelemann, J.2
Zielke, P.3
Suhm, M.A.4
-
8
-
-
0001051505
-
-
Tasi, G.; Mizukami, F.; Pálinkó, I.; Csontos, J.; Gyõrffy, W.; Nair, P.; Maeda, K.; Toba, M.; Niwa, S.; Kiyozumi, Y.; Kiricsi, I. J. Phys. Chem. A 1998, 102, 7698
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 7698
-
-
Tasi, G.1
Mizukami, F.2
Pálinkó, I.3
Csontos, J.4
Gyõrffy, W.5
Nair, P.6
Maeda, K.7
Toba, M.8
Niwa, S.9
Kiyozumi, Y.10
Kiricsi, I.11
-
9
-
-
69249187434
-
Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies
-
Artnr 074104
-
Balabin, R. M.; Lomakina, E. I. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies.J. Chem. Phys. 2009, 131(7), 074104
-
(2009)
J. Chem. Phys.
, vol.131
, Issue.7
-
-
Balabin, R.M.1
Lomakina, E.I.2
-
10
-
-
0001213712
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 2000, 112, 7374
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 7374
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
12
-
-
33847207462
-
-
Grimme, S.; Antony, J.; Schwabe, T.; Mück-Lichtenfeld, C. Org. Biomol. Chem. 2007, 5, 741
-
(2007)
Org. Biomol. Chem.
, vol.5
, pp. 741
-
-
Grimme, S.1
Antony, J.2
Schwabe, T.3
Mück-Lichtenfeld, C.4
-
13
-
-
36849086317
-
The X1 method for accurate and efficient prediction of heats of formation
-
Artnr 214105
-
Wu, J.; Xu, X. The X1 method for accurate and efficient prediction of heats of formation.J. Chem. Phys. 2007, 127(21), 214105
-
(2007)
J. Chem. Phys.
, vol.127
, Issue.21
-
-
Wu, J.1
Xu, X.2
-
19
-
-
50249107931
-
-
Balabin, R. M.; Safieva, R. Z.; Lomakina, E. I. Chemom. Intell. Lab. Syst. 2008, 93, 58
-
(2008)
Chemom. Intell. Lab. Syst.
, vol.93
, pp. 58
-
-
Balabin, R.M.1
Safieva, R.Z.2
Lomakina, E.I.3
-
20
-
-
34347204415
-
-
Balabin, R. M.; Safieva, R. Z.; Lomakina, E. I. Chemom. Intell. Lab. Syst. 2007, 88, 183
-
(2007)
Chemom. Intell. Lab. Syst.
, vol.88
, pp. 183
-
-
Balabin, R.M.1
Safieva, R.Z.2
Lomakina, E.I.3
-
22
-
-
70449379364
-
Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and ab initio limit
-
Artnr 154307
-
Balabin, R. M. Tautomeric equilibrium and hydrogen shifts in tetrazole and triazoles: Focal-point analysis and ab initio limit J. Chem. Phys. 2009, 131(15), 154307
-
(2009)
J. Chem. Phys.
, vol.131
, Issue.15
-
-
Balabin, R.M.1
-
24
-
-
0037936940
-
-
Császár, A. G.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 1998, 108, 9751
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 9751
-
-
Császár, A.G.1
Allen, W.D.2
Schaefer, H.F.3
-
28
-
-
77952977955
-
-
Chingin, K.; Frankevich, V.; Balabin, R. M.; Barylyuk, K.; Chen, H.; Wang, R.; Zenobi, R. Angew. Chem. Int. Ed. 2010, 49, 2358
-
(2010)
Angew. Chem. Int. Ed.
, vol.49
, pp. 2358
-
-
Chingin, K.1
Frankevich, V.2
Balabin, R.M.3
Barylyuk, K.4
Chen, H.5
Wang, R.6
Zenobi, R.7
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