-
1
-
-
0035822220
-
Theoretical insight into the interactions of TMA-benzene and TMA-pyrrole with B3LYP density-functional theory (DFT) and ab initio second order Mpller-Plesset perturbation theory (MP2) calculations
-
Liu, T.J., Gu, D., Tian, X.J., Zhu, W.L., Luo, X.M., Jiang, H.L., Ji, R.Y., Chen, K.X., Silman, I., Sussman, J.: Theoretical insight into the interactions of TMA-benzene and TMA-pyrrole with B3LYP density-functional theory (DFT) and ab initio second order Mpller-Plesset perturbation theory (MP2) calculations. J. Phys. Chem. A. 105, 5431-5437 (2001)
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 5431-5437
-
-
Liu, T.J.1
Gu, D.2
Tian, X.J.3
Zhu, W.L.4
Luo, X.M.5
Jiang, H.L.6
Ji, R.Y.7
Chen, K.X.8
Silman, I.9
Sussman, J.10
-
2
-
-
0034249010
-
+ to aromatic amino acids: A density functional computational study of cation-π interactions
-
+ to aromatic amino acids: a density functional computational study of cation-π interactions. J. Phys. Chem. A 104, 8067-8074 (2000)
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 8067-8074
-
-
Dunbar, R.C.1
-
3
-
-
0001606565
-
3 (X = H, F, Cl) interactions
-
3 (X = H, F, Cl) interactions. J. Phys. Chem. B. 103, 184-191 (1999)
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 184-191
-
-
Tarakeshwar, P.1
Lee, S.J.2
Lee, J.Y.3
Kim, K.S.4
-
5
-
-
0141451904
-
6 complexes (X = H, F, Cl, Br, and OH)
-
6 complexes (X = H, F, Cl, Br, and OH). Chem. Phys. Lett. 378, 509-515 (2003)
-
(2003)
Chem. Phys. Lett
, vol.378
, pp. 509-515
-
-
Takhashi, O.1
Kohno, Y.2
Saito, K.3
-
6
-
-
0042378293
-
The complexation energy of the one-electron oxidized guanine-cytosine base pair and its parent system with small cations. A DFT-study
-
Reynisson, J., Steenken, S.: The complexation energy of the one-electron oxidized guanine-cytosine base pair and its parent system with small cations. A DFT-study. J. Mol. Struct. (Theochem.) 635, 105-133 (2003)
-
(2003)
J. Mol. Struct. (Theochem.)
, vol.635
, pp. 105-133
-
-
Reynisson, J.1
Steenken, S.2
-
8
-
-
0032558153
-
Phosphatidylcholine monolayer structure at a liquid-liquid interface
-
(a) Walker, R.A., Gruetzmache, J.A., Richmond, G.L.: Phosphatidylcholine monolayer structure at a liquid-liquid interface. J. Am. Chem. Soc. 120, 6991-7003 (1998);
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 6991-7003
-
-
Walker, R.A.1
Gruetzmache, J.A.2
Richmond, G.L.3
-
9
-
-
0032478974
-
Importance of tryptophan dipoles for protein function: 5-fluorination of tryptophans in gramicidin a channels
-
(b) Andersen, O.S., Greathouse, D.V., Providence, L.L., Becker, M.D., Koeppe, R.E.: Importance of tryptophan dipoles for protein function: 5-fluorination of tryptophans in gramicidin a channels. J. Am. Chem. Soc. 120, 5142-5146 (1998);
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 5142-5146
-
-
Andersen, O.S.1
Greathouse, D.V.2
Providence, L.L.3
Becker, M.D.4
Koeppe, R.E.5
-
10
-
-
0032550657
-
Gaseous conformational structures of cytochrome c
-
(c) McLafterty, F.W., Guan, Z., Haupts, V., Kelleher, N.L.: Gaseous conformational structures of cytochrome c. J. Am. Chem. Soc. 120, 4732-4740 (1998);
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 4732-4740
-
-
McLafterty, F.W.1
Guan, Z.2
Haupts, V.3
Kelleher, N.L.4
-
11
-
-
0001221850
-
Higher order structure in the gas phase reflects solution structure
-
(d) Loo, J.A., He, X., Cody, W.L.: Higher order structure in the gas phase reflects solution structure. J. Am. Chem. Soc. 120, 4542-4543 (1998)
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 4542-4543
-
-
Loo, J.A.1
He, X.2
Cody, W.L.3
-
12
-
-
11744385946
-
3)-aromatic ring interactions in Friedel-Craft's reaction: An ab initio study
-
3)-aromatic ring interactions in Friedel-Craft's reaction: an ab initio study. J. Phys. Chem. A 102, 2253-2255 (1998)
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2253-2255
-
-
Tarakeshwar, P.1
Lee, J.Y.2
Kim, K.S.3
-
13
-
-
0005793855
-
The vibrational spectra of the boron halides and their molecular complexes. Part 4. Ab initio predictions of the structures and vibrational spectra of the complexes of boron trifluoride with dimethyl ether and dimethyl sulphide
-
Nxumalo, L.M., Ford, T.A.: The vibrational spectra of the boron halides and their molecular complexes. Part 4. Ab initio predictions of the structures and vibrational spectra of the complexes of boron trifluoride with dimethyl ether and dimethyl sulphide. J. Mol. Struct. (Theochem.) 369, 115-126 (1996)
-
(1996)
J. Mol. Struct. (Theochem.)
, vol.369
, pp. 115-126
-
-
Nxumalo, L.M.1
Ford, T.A.2
-
14
-
-
0030430498
-
Biochemical effects of physiological amounts of dietary boron
-
(a) Hunt, C.D.: Biochemical effects of physiological amounts of dietary boron. J. Trace Elem. Exp. Med. 9, 185-213 (1996);
-
(1996)
J. Trace Elem. Exp. Med
, vol.9
, pp. 185-213
-
-
Hunt, C.D.1
-
15
-
-
0027085667
-
Boron enhances and mimics some effects of estrogen therapy in postmenopausal women
-
(b) Nielsen, F.H., Gallagher, S.K., Johnson, L.K.: Boron enhances and mimics some effects of estrogen therapy in postmenopausal women. J. Trace Elem. Exp. Med. 5, 237-246 (1992)
-
(1992)
J. Trace Elem. Exp. Med
, vol.5
, pp. 237-246
-
-
Nielsen, F.H.1
Gallagher, S.K.2
Johnson, L.K.3
-
16
-
-
0028595964
-
Reproductive effects of inorganic borates on male employees: Birth rate assessment
-
Whorton, D., Haas, J., Trent, L.: Reproductive effects of inorganic borates on male employees: birth rate assessment. Environ. Health Perspect. 102, 129-131 (1994)
-
(1994)
Environ. Health Perspect
, vol.102
, pp. 129-131
-
-
Whorton, D.1
Haas, J.2
Trent, L.3
-
17
-
-
0030815277
-
Synthesis and antitumor activity of boronated dipeptides containing aromatic amino acids
-
Miller, M.C., Sood, A., Spielvogel, B.F., Hall, I.H.: Synthesis and antitumor activity of boronated dipeptides containing aromatic amino acids. Anticancer Res. 17, 3299-3301 (1997)
-
(1997)
Anticancer Res
, vol.17
, pp. 3299-3301
-
-
Miller, M.C.1
Sood, A.2
Spielvogel, B.F.3
Hall, I.H.4
-
18
-
-
0036444544
-
Syntheses of novel substituted-boranophosphate nucleosides
-
Vyakaranam, K., Rana, G., Spielvogel, B.F., Maguire, J. A., Hosmane, N.S.: Syntheses of novel substituted-boranophosphate nucleosides. Nucleosides Nucleotides Nucleic Acids 21, 581-598 (2002)
-
(2002)
Nucleosides Nucleotides Nucleic Acids
, vol.21
, pp. 581-598
-
-
Vyakaranam, K.1
Rana, G.2
Spielvogel, B.F.3
Maguire, J.A.4
Hosmane, N.S.5
-
19
-
-
0001625767
-
Theoretical study of acetyleneboron and acetylenealuminum isomers: The interactions of boron and aluminum atoms with acetylene
-
(a) Flores, J.R., Largo, A.: Theoretical study of acetyleneboron and acetylenealuminum isomers: the interactions of boron and aluminum atoms with acetylene. J. Phys. Chem. 96, 3015-5021 (1992);
-
(1992)
J. Phys. Chem
, vol.96
, pp. 3015-5021
-
-
Flores, J.R.1
Largo, A.2
-
20
-
-
0345582153
-
Theoretical studies on the acetylene-vinylidene rearrangement with a metal atom (lithium, beryllium, boron, sodium, magnesium, and aluminum)
-
(b) Sakai, S., Morokuma, K.: Theoretical studies on the acetylene-vinylidene rearrangement with a metal atom (lithium, beryllium, boron, sodium, magnesium, and aluminum). J. Phys. Chem. 91, 3661-3667 (1987);
-
(1987)
J. Phys. Chem
, vol.91
, pp. 3661-3667
-
-
Sakai, S.1
Morokuma, K.2
-
21
-
-
6144226868
-
Investigation of donor-acceptor interactions: A charge decomposition analysis using fragment molecular orbitals
-
(c) Dapprich, S., Frenking, G.: Investigation of donor-acceptor interactions: a charge decomposition analysis using fragment molecular orbitals. J. Phys. Chem. 99, 9352-9362 (1995)
-
(1995)
J. Phys. Chem
, vol.99
, pp. 9352-9362
-
-
Dapprich, S.1
Frenking, G.2
-
23
-
-
8344254548
-
Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor-acceptor interactions
-
Glendening, E.D., Streitwieser, A.: Natural energy decomposition analysis: An energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor-acceptor interactions. J. Chem. Phys. 100, 2900-2906 (1994)
-
(1994)
J. Chem. Phys
, vol.100
, pp. 2900-2906
-
-
Glendening, E.D.1
Streitwieser, A.2
-
25
-
-
0042026057
-
Rotational barriers in aldehydes and ketones coordinated to neutral Lewis acids
-
(b) Le Page, T.J., Wiberg, K.B.: Rotational barriers in aldehydes and ketones coordinated to neutral Lewis acids. J. Am. Chem. Soc. 110, 6642-6650 (1988)
-
(1988)
J. Am. Chem. Soc
, vol.110
, pp. 6642-6650
-
-
Le Page, T.J.1
Wiberg, K.B.2
-
27
-
-
2042440443
-
3 complex: An investigation with density functional theory (DFT) method
-
3 complex: an investigation with density functional theory (DFT) method. J. Mol. Struct. (Theochem.) 677, 161-166 (2004)
-
(2004)
J. Mol. Struct. (Theochem.)
, vol.677
, pp. 161-166
-
-
Zhang, S.G.1
Yang, P.2
Sidian, L.3
-
28
-
-
34247584981
-
Entrapment of biocatalysts in hydrophobic sol-gel materials for use in organic chemistry
-
(a) Reetz. M.T.: Entrapment of biocatalysts in hydrophobic sol-gel materials for use in organic chemistry. Angew. Chem. Int. Ed. Engl. 101, 7396-7400 (1997);
-
(1997)
Angew. Chem. Int. Ed. Engl
, vol.101
, pp. 7396-7400
-
-
Reetz, M.T.1
-
29
-
-
0347749577
-
Lewis acidity of boron trihalide: With density functional theory study
-
(b) Yu, D., Chen, Z., Wang. F., Li, S.: Lewis acidity of boron trihalide: with density functional theory study. Chem. J. Chin Univ. 22, 1193-1196 (2001)
-
(2001)
Chem. J. Chin Univ
, vol.22
, pp. 1193-1196
-
-
Yu, D.1
Chen, Z.2
Wang, F.3
Li, S.4
-
30
-
-
0000965687
-
-
Sponer, J., Hobza, P.: Structure, energetics, and dynamics of the nucleic acid base pairs: nonempirical ab initio calculations. Chem. Rev. 99, 3247-3276 (1999)
-
Sponer, J., Hobza, P.: Structure, energetics, and dynamics of the nucleic acid base pairs: nonempirical ab initio calculations. Chem. Rev. 99, 3247-3276 (1999)
-
-
-
-
31
-
-
0002594455
-
-
Sponer, J., Leszczynski, J., Hobza, P.: Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers (Nucl. Acid Sci.) 61, 3-31 (2002) and references therein
-
Sponer, J., Leszczynski, J., Hobza, P.: Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers (Nucl. Acid Sci.) 61, 3-31 (2002) and references therein
-
-
-
-
33
-
-
4344605622
-
3 complex: An investigation with density functional theory (DFT) method
-
3 complex: an investigation with density functional theory (DFT) method. J. Mol. Struct. (Theochem.) 682, 47-53 (2004)
-
(2004)
J. Mol. Struct. (Theochem.)
, vol.682
, pp. 47-53
-
-
Zhang, S.1
Hong, L.2
Sidian, L.3
-
34
-
-
0011083499
-
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
-
Reed, A.E., Curtiss, L.A., Weinhold, F.: Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 88, 899-926 (1988)
-
(1988)
Chem. Rev
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
35
-
-
34247568274
-
-
Frisch, M.J, Trucks, G.W, Schlegel, H.B, Scuseria, G.E, Robb, M.A, Cheeseman, J.R, Montgomery, J.A, Vreven, Jr, T, Kudin, K.N, Burant, J.C, Millam, J.M, Iyengar, S.S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G.A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J.E, Hratchian, H.P, Cross, J.B, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R.E, Yazyev, O, Austin, A.J, Cammi, R, Pomelli, C, Ochterski, J.W, Ayala, P.Y, Morokuma, K, Voth, G.A, Salvador, P, Dannenberg, J.J, Zakrzewski, V.G, Dapprich, S, Daniels, A.D, Strain, M.C, Farkas, O, Malick, D.K, Rabuck, A.D, Raghavachari, K, Foresman, J.B, Ortiz, J.V, Cui, Q, Baboul, A.G, Clifford, S, Cioslowski, J, Stefanov, B.B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R.L, Fox, D.J, Keith, T, Al-Laham, M.A, Peng, C.Y, Nanayakka
-
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Vreven, Jr., T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C. Pople, J.A.: Gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh PA, (2003)
-
-
-
-
36
-
-
24244477327
-
Hartree-Foch study of the methyl anion and its inversion potential surface. Use of the augmented basis set for this species
-
(a) Duke, A.: Hartree-Foch study of the methyl anion and its inversion potential surface. Use of the augmented basis set for this species. Chem. Phys. Lett. 21, 275-282 (1973).
-
(1973)
Chem. Phys. Lett
, vol.21
, pp. 275-282
-
-
Duke, A.1
-
37
-
-
0000568032
-
Kinetic applications of electron paramagnetic resonance spectroscopy. 36. Stereoelectronic effects in hydrogen atom abstraction from ethers
-
(b) Chandrasekhar, J., Andrade, J.G. : Kinetic applications of electron paramagnetic resonance spectroscopy. 36. Stereoelectronic effects in hydrogen atom abstraction from ethers. J. Am. Chem. Soc. 103, 609-614 (1981)
-
(1981)
J. Am. Chem. Soc
, vol.103
, pp. 609-614
-
-
Chandrasekhar, J.1
Andrade, J.G.2
-
38
-
-
84890021933
-
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
-
Boys, S.F., Bernardi, F.: The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19, 553-556 (1970)
-
(1970)
Mol. Phys
, vol.19
, pp. 553-556
-
-
Boys, S.F.1
Bernardi, F.2
-
39
-
-
84989514941
-
Covalent versus dative bonds to main group metals, a useful distinction
-
Haaland, A.: Covalent versus dative bonds to main group metals, a useful distinction. Angew. Chem., Int. Ed. Engl. 28, 992-1007 (1989)
-
(1989)
Angew. Chem., Int. Ed. Engl
, vol.28
, pp. 992-1007
-
-
Haaland, A.1
-
40
-
-
0003877331
-
-
Wiley, New York
-
Gur'yanova, E.N., Gol'dshtein, I.P., Romm, I.P.: The Donor-Acceptor Bond. Wiley, New York, (1975)
-
(1975)
The Donor-Acceptor Bond
-
-
Gur'yanova, E.N.1
Gol'dshtein, I.P.2
Romm, I.P.3
-
41
-
-
0000711028
-
Accuracy of the Boys and Bernardi function counterpoise method
-
(a) Gutowski, M., van Duijneveldt-van de Rijdt, J.G.C.M., van Lenthe, J.H., van Duijneveldt, F.B.: Accuracy of the Boys and Bernardi function counterpoise method. J. Chem. Phys. 98, 4728-4731 (1993);
-
(1993)
J. Chem. Phys
, vol.98
, pp. 4728-4731
-
-
Gutowski, M.1
van Duijneveldt-van de Rijdt, J.G.C.M.2
van Lenthe, J.H.3
van Duijneveldt, F.B.4
-
42
-
-
36449000486
-
Critical evaluation of some computational approaches to the problem of basis set superposition error
-
(b) Gutowski, M., Chalasinski, G.: Critical evaluation of some computational approaches to the problem of basis set superposition error. J. Chem. Phys. 98, 5540-5542 (1993)
-
(1993)
J. Chem. Phys
, vol.98
, pp. 5540-5542
-
-
Gutowski, M.1
Chalasinski, G.2
|