-
1
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
doi: 10.1063/1.464913
-
Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648-5652. doi: 10.1063/1.464913
-
(1993)
J Chem Phys
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
2
-
-
0035309319
-
A new parametrization of exchange-correlation generalized gradient approximation functionals
-
DOI 10.1063/1.1347371
-
Boese AD, Handy NC (2001) A new parametrization of exchange-correlation generalized gradient approximation functional. J Chem Phys 114:5497-5503. doi:10.1063/1.1347371 (Pubitemid 32404351)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.13
, pp. 5497-5503
-
-
Boese, A.D.1
Handy, N.C.2
-
3
-
-
0031380633
-
Electron affinity of some endohedral lanthanide fullerenes
-
doi:10.1021/jp972643f
-
Boltalina OV, Ioffe IN, Sorokin ID, Sidorov LN (1997) Electron affinity of some endohedral lanthanide fullerenes. J Phys Chem A 101:9561-9563. doi:10.1021/jp972643f
-
(1997)
J Phys Chem A
, vol.101
, pp. 9561-9563
-
-
Boltalina, O.V.1
Ioffe, I.N.2
Sorokin, I.D.3
Sidorov, L.N.4
-
4
-
-
22844432345
-
58 films
-
DOI 10.1039/b505703e
-
Böttcher A, Weis P, Jester SS, Löffler D, Bihlmeier A, Klopper W, Kappes MM (2005) Solid C58 films. Phys Chem Chem Phys 7:2816-2820. doi:10.1039/b505703e (Pubitemid 41040255)
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, Issue.14
, pp. 2816-2820
-
-
Bottcher, A.1
Weis, P.2
Jester, S.-S.3
Loffler, D.4
Bihlmeier, A.5
Klopper, W.6
Kappes, M.M.7
-
5
-
-
0000798653
-
A constructive enumeration of fullerenes
-
doi:10.1006/jagm.1996.0806
-
Brinkmann G, Dress AWM (1997) A constructive enumeration of fullerenes. J Algorithms 23:345-348. doi:10.1006/jagm.1996.0806
-
(1997)
J Algorithms
, vol.23
, pp. 345-348
-
-
Brinkmann, G.1
Dress, A.W.M.2
-
6
-
-
0030574768
-
Increasing cost of pentagon adjacency for larger fullerenes
-
PII S0009261496000553
-
Campbell EEB, Fowler PW, Mitchell D, Zerbetto F (1996) Increasing cost of pentagon adjacency for larger fullerenes. Chem Phys Lett 250:544-548. doi:10.1016/0009-2614(96)00055-3 (Pubitemid 126170343)
-
(1996)
Chemical Physics Letters
, vol.250
, Issue.5-6
, pp. 544-548
-
-
Campbell, E.E.B.1
Fowler, P.W.2
Mitchell, D.3
Zerbetto, F.4
-
7
-
-
45449123708
-
Analysis of the geometry of the hydroxymethyl radical by the different hybrids for different spins natural bond orbital procedure
-
doi:10.1016/0166-1280(88)80248-3
-
Carpenter JE, Weinhold F (1988) Analysis of the geometry of the hydroxymethyl radical by the different hybrids for different spins natural bond orbital procedure. J Mol Struct (Theochem) 169:41-62. doi:10.1016/0166-1280(88) 80248-3
-
(1988)
J Mol Struct (Theochem)
, vol.169
, pp. 41-62
-
-
Carpenter, J.E.1
Weinhold, F.2
-
8
-
-
33847189184
-
52 fullerene, ions, and metallofullerenes
-
Chen DL, Tian WQ, Feng JK, Sun CC (2007a) Structures, stabilities, and electronic and optical properties of C52 fullerene, ions, and metallofullerenes. J Chem Phys 126:074313-1-074313-7
-
(2007)
J Chem Phys
, vol.126
, pp. 0743131-0743137
-
-
Chen, D.L.1
Tian, W.Q.2
Feng, J.K.3
Sun, C.C.4
-
9
-
-
34249340150
-
58 fullerene isomers, ions, and metallofullerenes
-
doi:10.1002/cphc.200600785
-
Chen DL, Tian WQ, Feng JK, Sun CC (2007b) Structures, stabilities, and electronic and optical properties of C58 fullerene isomers, ions, and metallofullerenes. Chem-PhysChem 8:1029-1036. doi:10.1002/cphc.200600785
-
(2007)
Chem-PhysChem
, vol.8
, pp. 1029-1036
-
-
Chen, D.L.1
Tian, W.Q.2
Feng, J.K.3
Sun, C.C.4
-
10
-
-
36549064356
-
10 fullerene compounds
-
doi:10.1002/cphc.200700405
-
Chen DL, Tian WQ, Feng JK, Sun CC (2007c) Structures and electronic properties of C56Cl8 and C56Cl10 fullerene compounds. ChemPhysChem 8:2386-2390. doi:10.1002/cphc.200700405
-
(2007)
Chem Phys Chem
, vol.8
, pp. 2386-2390
-
-
Chen, D.L.1
Tian, W.Q.2
Feng, J.K.3
Sun, C.C.4
-
11
-
-
38849102477
-
56 fullerene isomers and related compounds
-
Chen DL, Tian WQ, Feng JK, Sun CC (2008a) Theoretical investigation of C56 fullerene isomers and related compounds. J Chem Phys 128:044318-1-044318-7
-
(2008)
J Chem Phys
, vol.128
, pp. 0443181-0443187
-
-
Chen, D.L.1
Tian, W.Q.2
Feng, J.K.3
Sun, C.C.4
-
12
-
-
40149108449
-
68 fullerene isomers, anions, and their metallofullerenes charge-stabilizing different isomers
-
doi: 10.1002/cphc.200700616
-
Chen DL, Tian WQ, Feng JK, Sun CC (2008b) C68 fullerene isomers, anions, and their metallofullerenes charge-stabilizing different isomers. ChemPhysChem 9:454-461. doi: 10.1002/cphc.200700616
-
(2008)
ChemPhysChem
, vol.9
, pp. 454-461
-
-
Chen, D.L.1
Tian, W.Q.2
Feng, J.K.3
Sun, C.C.4
-
13
-
-
34548167296
-
62 fullerene isomers
-
DOI 10.1021/jp072768c
-
Cui YH, Chen DL, Tian WQ, Feng JK (2007) Structures, stabilities, and electronic and optical properties of C62 fullerene isomers. J Phys Chem A 111:7933-7939. doi: 10.1021/jp072768c (Pubitemid 47310936)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.32
, pp. 7933-7939
-
-
Cui, Y.-H.1
Chen, D.-L.2
Tian, W.Q.3
Feng, J.-K.4
-
14
-
-
24444468650
-
Ground states of molecules. 38. The MNDO method. Approximations and parameters
-
doi:10.1021/ja00457a004
-
Dewar MJS, Thiel W (1977) Ground states of molecules. 38. The MNDO method. Approximations and parameters. J Am Chem Soc 99:4899-4907. doi:10.1021/ja00457a004
-
(1977)
J Am Chem Soc
, vol.99
, pp. 4899-4907
-
-
Dewar, M.J.S.1
Thiel, W.2
-
16
-
-
0004250441
-
-
vol 30 of International Series of Monographs in Chemistry. Oxford University Press, Oxford
-
Fowler PW, Manolopoulos DE (1995) An atlas of fullerenes, vol 30 of International Series of Monographs in Chemistry. Oxford University Press, Oxford
-
(1995)
An Atlas of Fullerenes
-
-
Fowler, P.W.1
Manolopoulos, D.E.2
-
17
-
-
0003151850
-
Charging and equilibration of fullerene isomers
-
doi: 10.1016/0009-2614(95)00849-Y
-
Fowler PW, Zerbetto F (1995) Charging and equilibration of fullerene isomers. Chem Phys Lett 243:36-41. doi: 10.1016/0009-2614(95)00849-Y
-
(1995)
Chem Phys Lett
, vol.243
, pp. 36-41
-
-
Fowler, P.W.1
Zerbetto, F.2
-
18
-
-
15744375697
-
-
Gaussian, Inc, Wallingford CT
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al. (2004) Gaussian 03, revision C.02. Gaussian, Inc, Wallingford CT
-
(2004)
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
-
19
-
-
33847748606
-
8
-
DOI 10.1002/jcc.20602
-
Gao X, Zhao Y (2007) The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8. J Comput Chem 28:795-801. doi:10.1002/jcc. 20602 (Pubitemid 46384191)
-
(2007)
Journal of Computational Chemistry
, vol.28
, Issue.4
, pp. 795-801
-
-
Gao, X.1
Zhao, Y.2
-
20
-
-
16244382553
-
Electronic structures and spectral properties of endohedral fullerenes
-
DOI 10.1016/j.ccr.2004.11.017
-
Guha S, Nakamoto K (2005) Electronic structures and spectral properties of endohedral fullerenes. Coord Chem Rev 249:1111-1132. doi:10.1016/j.ccr.2004. 11.017 (Pubitemid 40460941)
-
(2005)
Coordination Chemistry Reviews
, vol.249
, Issue.9-10
, pp. 1111-1132
-
-
Guha, S.1
Nakamoto, K.2
-
21
-
-
0003866625
-
Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer
-
DOI 10.1063/1.121456, PII S0003695198021226
-
Heflin JR, Marciu D, Figura C, Wang S, Burbank P, Stevenson S et al. (1998) Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer. Appl Phys Lett 72:2788-2790. doi:10.1063/1.121456 (Pubitemid 128671598)
-
(1998)
Applied Physics Letters
, vol.72
, Issue.22
, pp. 2788-2790
-
-
Heflin, J.R.1
Marciu, D.2
Figura, C.3
Wang, S.4
Burbank, P.5
Stevenson, S.6
Dorn, H.C.7
-
22
-
-
35548968408
-
Real time microscopy, kinetics, and mechanism of giant fullerene evaporation
-
Huang JY (2007) Real time microscopy, kinetics, and mechanism of giant fullerene evaporation. Phys Rev Lett 99:175503-1-175503-4
-
(2007)
Phys Rev Lett
, vol.99
, pp. 1755031-1755034
-
-
Huang, J.Y.1
-
23
-
-
0025187901
-
60: A new form of carbon
-
DOI 10.1038/347354a0
-
Krätschmer W, Lamb LD, Fostiropoulos K, Huffman DR (1990) Solid C: a new form of carbon. Nature 347:354-358. doi:10.1038/347354a0 (Pubitemid 20332303)
-
(1990)
Nature
, vol.347
, Issue.6291
, pp. 354-358
-
-
Kratschmer, W.1
Lamb, L.D.2
Fostiropoulos, K.3
Huffman, D.R.4
-
24
-
-
34250872670
-
The stability of the fullerenes cn with n = 24, 28, 32, 36, 50, 60 and 70
-
doi:10.1038/329529a0
-
Kroto HW (1987) The stability of the fullerenes Cn with n = 24, 28, 32, 36, 50, 60 and 70. Nature 329:529-531. doi:10.1038/329529a0
-
(1987)
Nature
, vol.329
, pp. 529-531
-
-
Kroto, H.W.1
-
25
-
-
1542743726
-
60: Buckminsterfullerene
-
doi: 10.1038/318162a0
-
Kroto HW, Heath JR, O'brien SC, Curl RF, Smalley RE (1985) C60: Buckminsterfullerene. Nature 318:162-163. doi: 10.1038/318162a0
-
(1985)
Nature
, vol.318
, pp. 162-163
-
-
Kroto, H.W.1
Heath, J.R.2
O'brien, S.C.3
Curl, R.F.4
Smalley, R.E.5
-
26
-
-
0345491105
-
Development of the colle-salvetti correlation-energy formula into a functional of the electron density
-
doi: 10.1103/PhysRevB.37.785
-
Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785-789. doi: 10.1103/PhysRevB.37.785
-
(1988)
Phys Rev B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
27
-
-
32044448984
-
Cn films (n = 50, 52, 54, 56, and 58) on graphite: Cage size dependent electronic properties
-
Löffler D, Jester SS, Weis P, Böttcher A, Klopper W, Kappes MM (2006) Cn films (n = 50, 52, 54, 56, and 58) on graphite: cage size dependent electronic properties. J Chem Phys 124:054705-1-054705-9
-
(2006)
J Chem Phys
, vol.124
, pp. 0547051-0547059
-
-
Löffler, D.1
Jester, S.S.2
Weis, P.3
Böttcher, A.4
Klopper, W.5
Kappes, M.M.6
-
28
-
-
33750181960
-
Perturbation theory for the fock-dirac density matrix
-
doi:10.1103/PhysRev.126.1028
-
McWeeny R (1962) Perturbation theory for the Fock-Dirac density matrix. Phys Rev 126:1028-1034. doi:10.1103/PhysRev.126.1028
-
(1962)
Phys Rev
, vol.126
, pp. 1028-1034
-
-
McWeeny, R.1
-
29
-
-
0038596731
-
Results obtained with the correlation energy density functionals of becke and lee-yang and parr
-
doi:10.1016/0009-2614(89)87234-3
-
Miehlich B, Savin A, Stoll H, Preuss H (1989) Results obtained with the correlation energy density functionals of Becke and Lee-Yang and Parr. Chem Phys Lett 157:200-206. doi:10.1016/0009-2614(89)87234-3
-
(1989)
Chem Phys Lett
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
31
-
-
0011083499
-
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
-
doi:10.1021/cr00088a005
-
Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 88:889-926. doi:10.1021/cr00088a005
-
(1988)
Chem Rev
, vol.88
, pp. 889-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
32
-
-
0042888578
-
Dissected nucleus-independent chemical shift analysis of π-aromaticity and antiaromaticity
-
DOI 10.1021/ol016217v
-
Schleyer PvR, Manoharan M, Wang ZX, Kiran B, Jiao H, Puchta R et al. (2001) Dissected nucleus-independent chemical shift analysis of p-Aromaticity and Antiaromaticity. Org Lett 3:2465-2468. doi:10.1021/ol016217v (Pubitemid 33627153)
-
(2001)
Organic Letters
, vol.3
, Issue.16
, pp. 2465-2468
-
-
Von Rague Schleyer, P.1
Manoharan, M.2
Wang, Z.-X.3
Kiran, B.4
Jiao, H.5
Puchta, R.6
Van Eikema Hommes, N.J.R.7
-
34
-
-
37249015456
-
120
-
DOI 10.1021/jp0701082
-
Shao N, Gao Y, Zeng XC (2007) Search for lowest-energy fullerenes: C38 to C80 and C112 to C120. J Phys Chem C 111:17671-17677. doi:10.1021/jp0701082 (Pubitemid 350279895)
-
(2007)
Journal of Physical Chemistry C
, vol.111
, Issue.48
, pp. 17671-17677
-
-
Shao, N.1
Gao, Y.2
Zeng, X.C.3
-
35
-
-
33745690691
-
68: A metal-carbide endofullerene with a non-IPR carbon cage
-
DOI 10.1002/anie.200503705
-
Shi ZQ, Wu X, Wang CR, Lu X, Shinohara H (2006) Isolation and characterization of Sc2C2@C68: a metal-carbide endofullerene with a non-IPR carbon cage. Angew Chem Int Ed 45:2107-2111. doi:10.1002/anie.200503705 (Pubitemid 44105189)
-
(2006)
Angewandte Chemie - International Edition
, vol.45
, Issue.13
, pp. 2107-2111
-
-
Shi, Z.-Q.1
Wu, X.2
Wang, C.-R.3
Lu, X.4
Shinohara, H.5
-
36
-
-
0003833502
-
-
Marcel Dekker, Inc, New York and Basle
-
Shinar J, Vardeny ZV, Kafafi ZH (2000) Optical and electronic properties of fullerenes and fullerene-based materials. Marcel Dekker, Inc, New York and Basle, pp 333-365
-
(2000)
Optical and Electronic Properties of Fullerenes and Fullerene-based Materials
, pp. 333-365
-
-
Shinar, J.1
Vardeny, Z.V.2
Zh, K.3
-
37
-
-
84952520789
-
Equilibrium isomeric mixtures: Potential energy bypersurfaces as the origin of the overall thermodynamics and kinetics
-
doi:10.1080/01442358709353407
-
Slanina Z (1987) Equilibrium isomeric mixtures: potential energy bypersurfaces as the origin of the overall thermodynamics and kinetics. Int Rev Phys Chem 6:251-267. doi:10.1080/01442358709353407
-
(1987)
Int Rev Phys Chem
, vol.6
, pp. 251-267
-
-
Slanina, Z.1
-
38
-
-
0034707023
-
Materials science: A stable non-classical metallofullerene family
-
doi:10.1038/35044199
-
Stevenson S, Fowler PW, Heine T, Duchamp JC, Rice G, Glass T et al. (2000) Materials science: a stable non-classical metallofullerene family. Nature 408:427-428. doi:10.1038/35044199
-
(2000)
Nature
, vol.408
, pp. 427-428
-
-
Stevenson, S.1
Fowler, P.W.2
Heine, T.3
Duchamp, J.C.4
Rice, G.5
Glass, T.6
-
39
-
-
84988129057
-
Optimization of parameters for semiempirical methods i
-
doi:10.1002/jcc.540100208
-
Stewart JJP (1989) Optimization of parameters for semiempirical methods I. Methods J Comput Chem 10:209-220. doi:10.1002/jcc.540100208
-
(1989)
Methods J Comput Chem
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
40
-
-
33748556294
-
50
-
Tian WQ, Feng JK, Wang YA, Aoki Y (2006) Search for suitable approximation methods for fullerene structure and relative stability studies: case study with C50. J Chem Phys 125:094105-1-094105-10
-
(2006)
J Chem Phys
, vol.125
, pp. 0941051-09410510
-
-
Tian, W.Q.1
Feng, J.K.2
Wang, Y.A.3
Aoki, Y.4
-
41
-
-
0000216001
-
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
-
Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200-1211
-
(1980)
Can J Phys
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
42
-
-
0034707078
-
66 fullerene encaging a scandium dimer
-
doi: 10.1038/35044195
-
Wang CR, Kai T, Tomiyama T, Yoshida T, Kobayashi Y, Nishibori E et al. (2000) Materials science: C66 fullerene encaging a scandium dimer. Nature 408:426-427. doi: 10.1038/35044195
-
(2000)
Nature
, vol.408
, pp. 426-427
-
-
Wang, C.R.1
Kai, T.2
Tomiyama, T.3
Yoshida, T.4
Kobayashi, Y.5
Nishibori, E.6
-
43
-
-
11744305193
-
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
-
doi:10.1021/ja00179a005
-
Wolinski K, Hinton J, Pulay P (1990) Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. J Am Chem Soc 112:8251-8260. doi:10.1021/ja00179a005
-
(1990)
J Am Chem Soc
, vol.112
, pp. 8251-8260
-
-
Wolinski, K.1
Hinton, J.2
Pulay, P.3
-
44
-
-
2342432768
-
10
-
DOI 10.1126/science.1095567
-
Xie SY, Gao F, Lu X, Huang RB, Wang CR, Zhang X et al. (2004) Capturing the labile fullerene[50] as C50Cl10. Science 304:699. doi:10.1126/science. 1095567 (Pubitemid 38560868)
-
(2004)
Science
, vol.304
, Issue.5671
, pp. 699
-
-
Xie, S.-Y.1
Gao, F.2
Lu, X.3
Huang, R.-B.4
Wang, C.-R.5
Zhang, X.6
Liu, M.-L.7
Deng, S.-L.8
Zheng, L.-S.9
-
45
-
-
34447542007
-
4 (X = H, F, Cl)
-
DOI 10.1016/j.carbon.2007.04.036, PII S0008622307002011
-
Yan QB, Zheng QR, Su G (2007) Theoretical study on the structures, properties and spectroscopies of fullerene derivatives C66X4 (X=H, F, Cl). Carbon 45:1821-1827. doi:10.1016/j.carbon.2007.04.036 (Pubitemid 47069243)
-
(2007)
Carbon
, vol.45
, Issue.9
, pp. 1821-1827
-
-
Yan, Q.-B.1
Zheng, Q.-R.2
Su, G.3
|