-
1
-
-
39749096226
-
-
Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin);, (1965);, Acta Phys. Hung. 18, 185 (1965);, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560010415 1, 427 (1967);, Molecular Simulation Methods for Predicting Polymer Properties, edited by V. Galiatsatos 2005 (Wiley, New York, 2005).
-
C. Pisani, R. Dovesi, and C. Roetti, Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, Vol. 48 (Springer, Berlin, 1988); J. Ladik, Acta Phys. Hung. 18, 173 (1965); J. Ladik, Acta Phys. Hung. 18, 185 (1965); J. M. Andŕ, L. Gouverneur, and G. Leroy, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560010415 1, 427 (1967); B. Champagne, Molecular Simulation Methods for Predicting Polymer Properties, edited by, V. Galiatsatos, 2005 (Wiley, New York, 2005).
-
(1988)
Acta Phys. Hung.
, vol.18
, pp. 173
-
-
Pisani, C.1
Dovesi, R.2
Roetti, C.3
Ladik, J.4
Ladik, J.5
Andŕ, J.M.6
Gouverneur, L.7
Leroy, G.8
Champagne, B.9
-
2
-
-
4444383973
-
-
JCCHDD 0192-8651 10.1002/jcc.20080, (), and references therein.
-
K. Jug and T. Bredow, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20080 25, 1551 (2004), and references therein.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1551
-
-
Jug, K.1
Bredow, T.2
-
4
-
-
0000296707
-
-
JPCHAX 0022-3654 10.1021/j100375a074, (), and references therein.
-
C. X. Cui, M. Kertesz, and Y. Jiang, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100375a074 94, 5172 (1990), and references therein.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 5172
-
-
Cui, C.X.1
Kertesz, M.2
Jiang, Y.3
-
5
-
-
0034323741
-
-
IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<863::AID-QUA36>3.0. CO;2-6.
-
D. Jacquemin and B. Champagne, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<863::AID-QUA36>3.0.CO;2-6 80, 863 (2000).
-
(2000)
Int. J. Quantum Chem.
, vol.80
, pp. 863
-
-
Jacquemin, D.1
Champagne, B.2
-
6
-
-
0001137073
-
-
JCPSA6 0021-9606 10.1063/1.479790, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479791 111, 5324 (1999).
-
D. Jacquemin, J. M. Andŕ, and B. Champagne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479790 111, 5306 (1999); D. Jacquemin, J. M. Andŕ, and B. Champagne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479791 111, 5324 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 5306
-
-
Jacquemin, D.1
Andŕ, J.M.2
Champagne, B.3
Jacquemin, D.4
Andŕ, J.M.5
Champagne, B.6
-
7
-
-
84981566116
-
-
IJQCB2 0020-7608 10.1002/qua.560560846, (), and references therein.
-
B. Champagne, J. G. Fripiat, D. H. Mosley, and J. M. Andŕ, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560846 56, 429 (1995), and references therein.
-
(1995)
Int. J. Quantum Chem.
, vol.56
, pp. 429
-
-
Champagne, B.1
Fripiat, J.G.2
Mosley, D.H.3
Andŕ, J.M.4
-
9
-
-
84987111564
-
-
IJQCB2 0020-7608 10.1002/qua.560480860, ();, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.10876 45, 10876 (1992);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477995 110, 2717 (1999);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480727 112, 1616 (2000);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480726 112, 1618 (2000).
-
B. Champagne, D. H. Mosley, and J. M. Andŕ, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560480860 S27, 667 (1993); P. Otto, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.10876 45, 10876 (1992); P. Otto, F. L. Gu, and J. Ladik, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477995 110, 2717 (1999); D. Jacquemin and B. Champagne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480727 112, 1616 (2000); P. Otto, F. L. Gu, and J. Ladik, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480726 112, 1618 (2000).
-
(1993)
Int. J. Quantum Chem.
, vol.27
, pp. 667
-
-
Champagne, B.1
Mosley, D.H.2
Andŕ, J.M.3
Otto, P.4
Otto, P.5
Gu, F.L.6
Ladik, J.7
Jacquemin, D.8
Champagne, B.9
Otto, P.10
Gu, F.L.11
Ladik, J.12
-
10
-
-
24944459301
-
-
CPCHFT 1439-4235 10.1002/cphc.200400641.
-
R. Resta, D. Cersoli, T. Thonhauser, and D. Vanderbilt, ChemPhysChem CPCHFT 1439-4235 10.1002/cphc.200400641 6, 1815 (2005).
-
(2005)
ChemPhysChem
, vol.6
, pp. 1815
-
-
Resta, R.1
Cersoli, D.2
Thonhauser, T.3
Vanderbilt, D.4
-
11
-
-
0037281530
-
-
CMAPDK 0898-1221 10.1016/S0898-1221(03)80014-7, (), and references therein.
-
E. J. Weniger and B. Kirtman, Comput. Math. Appl. CMAPDK 0898-1221 10.1016/S0898-1221(03)80014-7 45, 189 (2003), and references therein.
-
(2003)
Comput. Math. Appl.
, vol.45
, pp. 189
-
-
Weniger, E.J.1
Kirtman, B.2
-
13
-
-
84990706828
-
-
IJQCB2 0020-7608 10.1002/qua.560470605.
-
K. Maekawa and A. Imamura, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560470605 47, 449 (1993).
-
(1993)
Int. J. Quantum Chem.
, vol.47
, pp. 449
-
-
Maekawa, K.1
Imamura, A.2
-
14
-
-
0012834572
-
-
JCPSA6 0021-9606 10.1063/1.461658, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464648 98, 534 (1993).
-
A. Imamura, Y. Aoki, and K. Maekawa, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.461658 95, 5419 (1991); K. Maekawa and A. Imamura, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464648 98, 534 (1993).
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 5419
-
-
Imamura, A.1
Aoki, Y.2
Maekawa, K.3
Maekawa, K.4
Imamura, A.5
-
15
-
-
0001144366
-
-
JPCHAX 0022-3654 10.1021/j100181a031.
-
J. Chandrasekhar and P. K. Das, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100181a031 96, 679 (1992).
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 679
-
-
Chandrasekhar, J.1
Das, P.K.2
-
17
-
-
0347870911
-
-
JPSOAW 0022-3719 10.1088/0022-3719/7/1/017, ();, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.430670 62, 1861 (1975);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.431568 63, 1713 (1975).
-
A. J. Zunger, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/7/1/017 7, 96 (1974); A. J. Zunger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.430670 62, 1861 (1975); A. J. Zunger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.431568 63, 1713 (1975).
-
(1974)
J. Phys. C
, vol.7
, pp. 96
-
-
Zunger, A.J.1
Zunger, A.J.2
Zunger, A.J.3
-
18
-
-
0037339964
-
-
JCCHDD 0192-8651 10.1002/jcc.10206, ();, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.065201 62, 065201 (2000);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479926 111, 6223 (1999);, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474404 107, 425 (1997).
-
K. Babu and S. R. Gadre, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10206 24, 484 (2003); D. G. Hanhere, A. Dhavele, E. V. Ludea, and V. Kerasiev, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.065201 62, 065201 (2000); E. Schwegler and M. Challacombe, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479926 111, 6223 (1999); A. D. Daniels, J. M. Millam, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474404 107, 425 (1997).
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 484
-
-
Babu, K.1
Gadre, S.R.2
Hanhere, D.G.3
Dhavele, A.4
Ludea, E.V.5
Kerasiev, V.6
Schwegler, E.7
Challacombe, M.8
Daniels, A.D.9
Millam, J.M.10
Scuseria, G.E.11
-
19
-
-
39749187502
-
-
in Atoms. Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizabilities, edited by G. Maroulis (Imperial College Press, London)
-
F. L. Gu, A. Imamura, and Y. Aoki, in Atoms. Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizabilities, edited by, G. Maroulis, (Imperial College Press, London, 2006), Vol. 1, pp. 97-177.
-
(2006)
, vol.1
, pp. 97-177
-
-
Gu, F.L.1
Imamura, A.2
Aoki, Y.3
-
20
-
-
33645704666
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.47.9973, ();, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<231::AID-PSSB231>3. 0.CO;2-I 217, 231 (2000);, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53. R10441 53, R10441 (1996);, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47. 10895 47, 10985 (1993).
-
F. Mauri, G. Galli, and R. Car, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.9973 47, 9973 (1993); G. Galli, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<231::AID-PSSB231>3.0.CO;2- I 217, 231 (2000); P. Ordejón, E. Artach, and J. M. Soler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.R10441 53, R10441 (1996); M. S. Daw, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10895 47, 10985 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 9973
-
-
Mauri, F.1
Galli, G.2
Car, R.3
Galli, G.4
Ordejón, P.5
Artach, E.6
Soler, J.M.7
Daw, M.S.8
-
21
-
-
0001449229
-
-
JCCHDD 0192-8651 10.1002/(SICI)1096-987X(19990130)20:2<253::AID- JCC7>3.0.CO;2-9.
-
J. Noga, P. Baack, S. Biskupič, R. Boča, P. Pelik̀n, M. Svrček, and A. Zajac, J. Comput. Chem. JCCHDD 0192-8651 10.1002/(SICI)1096-987X(19990130)20:2<253::AID-JCC7>3.0.CO;2-9 20, 253 (1999).
-
(1999)
J. Comput. Chem.
, vol.20
, pp. 253
-
-
Noga, J.1
Baack, P.2
Biskupič, S.3
Boča, R.4
Pelik̀n, P.5
Svrček, M.6
Zajac, A.7
-
22
-
-
0012236925
-
-
ZEPYAA 0044-3328 10.1007/BF01341936.
-
E. Z. Hückel, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01341936 76, 628 (1932).
-
(1932)
Z. Phys.
, vol.76
, pp. 628
-
-
Hückel, E.Z.1
-
24
-
-
84893169025
-
-
GAMESS, Version 14, (Iowa State University, Iowa), together with, JCCHDD 0192-8651 10.1002/jcc.540141112, (1993).
-
GAMESS, Version 14, (Iowa State University, Iowa, 2003) M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, together with M. Dupuis, and J. A. Montgomery, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
-
(2003)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.H.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.J.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
25
-
-
0002331673
-
-
in Methods and Techniques in Computational Chemistry, edited by E. Clementi (STEF, Cagliari), Vol., Cha,.
-
J. M. Andŕ, D. H. Mosley, B. Champagne, J. Delhalle, J. G. Fripiat, J. L. Bŕdas, D. J. Vanderveken, and D. P. Vercauteren, in Methods and Techniques in Computational Chemistry, edited by, E. Clementi, (STEF, Cagliari, 1993), Vol. B, Chap., p. 423.
-
(1993)
, pp. 423
-
-
Andŕ, J.M.1
Mosley, D.H.2
Champagne, B.3
Delhalle, J.4
Fripiat, J.G.5
Bŕdas, J.L.6
Vanderveken, D.J.7
Vercauteren, D.P.8
-
26
-
-
0001259394
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.52.2362.
-
S. Narioka, H. Ishii, K. Edamatsu, K. Kamiya, S. Hasegawa, T. Ohta, N. Ueno, and K. Seki, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.2362 52, 2362 (1995).
-
(1995)
Phys. Rev. B
, vol.52
, pp. 2362
-
-
Narioka, S.1
Ishii, H.2
Edamatsu, K.3
Kamiya, K.4
Hasegawa, S.5
Ohta, T.6
Ueno, N.7
Seki, K.8
-
27
-
-
0001420424
-
-
JCOMEL 0953-8984 10.1088/0953-8984/12/8/317.
-
E. Zojer, M. Knupfer, Z. Shuai, J. L. Bŕdas, J. Fink, and G. Leising, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/8/317 12, 1753 (2000).
-
(2000)
J. Phys.: Condens. Matter
, vol.12
, pp. 1753
-
-
Zojer, E.1
Knupfer, M.2
Shuai, Z.3
Bŕdas, J.L.4
Fink, J.5
Leising, G.6
-
28
-
-
8444231702
-
-
JCPSA6 0021-9606 10.1063/1.1798991.
-
R. Pino and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1798991 121, 8113 (2004).
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 8113
-
-
Pino, R.1
Scuseria, G.E.2
-
29
-
-
0001443470
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.20.1589.
-
C. R. Fincher, M. Ozaki, M. Tanaka, and D. Peebles, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.20.1589 20, 1589 (1979).
-
(1979)
Phys. Rev. B
, vol.20
, pp. 1589
-
-
Fincher, C.R.1
Ozaki, M.2
Tanaka, M.3
Peebles, D.4
-
30
-
-
27744566839
-
-
CHREAY 0009-2665 10.1021/cr990357
-
M. Kertesz, C. H. Choi, and S. J. Yang, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr990357p 105, 3448 (2005).
-
(2005)
Chem. Rev. (Washington, D.C.)
, vol.105
, pp. 3448
-
-
Kertesz, M.1
Choi, C.H.2
Yang, S.J.3
-
32
-
-
39749098083
-
-
POLYMER, version 1.0, quantum chemistry computer code.
-
S. Hirata, M. Tasumi, H. Torii, S. Iwata, M. Head-Gordon, and R. J. Bartlett, POLYMER, version 1.0, quantum chemistry computer code (1999).
-
(1999)
-
-
Hirata, S.1
Tasumi, M.2
Torii, H.3
Iwata, S.4
Head-Gordon, M.5
Bartlett, R.J.6
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