-
1
-
-
73849109808
-
60 nanocomposite catalyst and its critical influence on catalytic performance
-
60 nanocomposite catalyst and its critical influence on catalytic performance. J Phys Chem C 113:21526-21530.
-
(2009)
J Phys Chem C
, vol.113
, pp. 21526-21530
-
-
Li, B.1
Li, H.2
Xu, Z.3
-
2
-
-
77349100414
-
Graphene-based nanoarchitectures. Anchoring semiconductor and metal nanoparticles on a two-dimensional carbon support
-
Kamat PV (2010) Graphene-based nanoarchitectures. Anchoring semiconductor and metal nanoparticles on a two-dimensional carbon support. J Phys Chem Lett 1:520-527.
-
(2010)
J Phys Chem Lett
, vol.1
, pp. 520-527
-
-
Kamat, V.1
-
3
-
-
0031502728
-
Superconductivity in fullerides
-
Gunnarson O (1997) Superconductivity in fullerides. Rev Mod Phys 69:575-606.
-
(1997)
Rev Mod Phys
, vol.69
, pp. 575-606
-
-
Gunnarson, O.1
-
4
-
-
75249102538
-
Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: Effects of organic donor, acceptor and metal atoms
-
Zhang Y-H, et al. (2010) Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: Effects of organic donor, acceptor and metal atoms. Nanotechnology 21:65201.
-
(2010)
Nanotechnology
, vol.21
, pp. 65201
-
-
Zhang, Y.-H.1
-
5
-
-
16344378608
-
Metallated molecular materials of fluorene derivatives and their analogues
-
Wong W-Y (2005) Metallated molecular materials of fluorene derivatives and their analogues. Coord Chem Rev 249:971-997.
-
(2005)
Coord Chem Rev
, vol.249
, pp. 971-997
-
-
Wong, W.-Y.1
-
6
-
-
77950839230
-
Superconductivity in alkali-metal-dopped pirene
-
Mitsuhashi R, et al. (2010) Superconductivity in alkali-metal-dopped pirene. Nature 464:76-79.
-
(2010)
Nature
, vol.464
, pp. 76-79
-
-
Mitsuhashi, R.1
-
7
-
-
50849120716
-
Organic light-emitting devices with fullerene/aluminum composite anode
-
Song B, Li CM, Wang ML, Sun XY (2008) Organic light-emitting devices with fullerene/aluminum composite anode. Thin Solid Films 516:8675-8677.
-
(2008)
Thin Solid Films
, vol.516
, pp. 8675-8677
-
-
Song, B.1
Li, C.M.2
Wang, M.L.3
Sun, X.Y.4
-
8
-
-
70449572897
-
Selective and sensitive detection of metal ions by plasmonic resonance energy transfer-based nanospectroscopy
-
Choi Y, Park Y, Kang T, Lee LP (2009) Selective and sensitive detection of metal ions by plasmonic resonance energy transfer-based nanospectroscopy. Nature Nanotechnol 4 (4):742-746.
-
(2009)
Nature Nanotechnol
, vol.4
, Issue.4
, pp. 742-746
-
-
Choi, Y.1
Park, Y.2
Kang, T.3
Lee, L.P.4
-
9
-
-
71049158681
-
Ca-Decorated graphene-based three-dimensional structures for high-capacity hydrogen storage
-
Kim G, Jhi S-H (2009) Ca-Decorated graphene-based three-dimensional structures for high-capacity hydrogen storage. J Phys Chem C 113:20499-20503.
-
(2009)
J Phys Chem C
, vol.113
, pp. 20499-20503
-
-
Kim, G.1
Jhi, S.-H.2
-
10
-
-
60449098903
-
Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations
-
Ataca C, Akturk E, Ciraci S (2009) Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations. Phys Rev B 79:041406.
-
(2009)
Phys Rev B
, vol.79
, pp. 41406
-
-
Ataca, C.1
Akturk, E.2
Ciraci, S.3
-
11
-
-
67651252055
-
Ab inition design of Ca-decorated organic frameworks for high-capacity molecular hydrogen storage with enhanced binding
-
Sun YY, Lee K, Kim Y-H, Zhang SB (2009) Ab inition design of Ca-decorated organic frameworks for high-capacity molecular hydrogen storage with enhanced binding. Appl Phys Lett 95:033109.
-
(2009)
Appl Phys Lett
, vol.95
, pp. 33109
-
-
Sun, Y.1
Lee, K.2
Kim, Y.-H.3
Zhang, S.B.4
-
12
-
-
71049158681
-
Ca-decorated graphene-based three-dimensional structures for high-capacity hydrogen storage
-
Kim K, Jhi S-H (2009) Ca-decorated graphene-based three-dimensional structures for high-capacity hydrogen storage. J Phys Chem C 113:20499-20503.
-
(2009)
J Phys Chem C
, vol.113
, pp. 20499-20503
-
-
Kim, K.1
Jhi, S.-H.2
-
13
-
-
0034835352
-
Electronic structure and properties of transition metal-benzene complexes
-
Pandey R, Rao BK, Jena P, Blanco MA (2001) Electronic structure and properties of transition metal-benzene complexes. J Am Chem Soc 123:3799-3808.
-
(2001)
J Am Chem Soc
, vol.123
, pp. 3799-3808
-
-
Pandey, R.1
Rao, B.K.2
Jena, P.3
Blanco, M.A.4
-
14
-
-
45749127809
-
First-principles study of metal adatom adsorption on graphene
-
Chan KT, Newton JB, Cohen ML (2008) First-principles study of metal adatom adsorption on graphene. Phys Rev B 77:235-430.
-
(2008)
Phys Rev B
, vol.77
, pp. 235-430
-
-
Chan, T.1
Newton, J.B.2
Cohen, M.L.3
-
15
-
-
70349757054
-
A DFTstudy on exohedral metallofullerenes: Structural and electronic properties
-
Loboda O (2009) A DFTstudy on exohedral metallofullerenes: Structural and electronic properties. Fuller Nanotub Car N 17:457-475.
-
(2009)
Fuller Nanotub Car N
, vol.17
, pp. 457-475
-
-
Loboda, O.1
-
16
-
-
77951672548
-
Charge-transfer-induced structural rearrangements at both sides of organic/metal interfaces
-
Tseng TC, et al. (2010) Charge-transfer-induced structural rearrangements at both sides of organic/metal interfaces. Nat Chem 2:374-378.
-
(2010)
Nat Chem
, vol.2
, pp. 374-378
-
-
Tseng, C.1
-
17
-
-
36348994826
-
The interplay of structure and spin-orbit strength in the magnetism of metal-benzene sandwiches: From single molecules to infinite wires
-
Mokrousov Y, Atodiresei N, Bihmayer O, Heinze S, Blugel S (2007) The interplay of structure and spin-orbit strength in the magnetism of metal-benzene sandwiches: From single molecules to infinite wires. Nanotechnology 18:495402.
-
(2007)
Nanotechnology
, vol.18
, pp. 495402
-
-
Mokrousov, Y.1
Atodiresei, N.2
Bihmayer, O.3
Heinze, S.4
Blugel, S.5
-
18
-
-
6344235244
-
Multireference Moller-Plesset method
-
Hirao K (1992) Multireference Moller-Plesset method. Chem Phys Lett 190:374-380.
-
(1992)
Chem Phys Lett
, vol.190
, pp. 374-380
-
-
Hirao, K.1
-
19
-
-
84990719374
-
Multireference Moller-Plesset perturbation treatment of potential energy curve of N2
-
Hirao K (1992) Multireference Moller-Plesset perturbation treatment of potential energy curve of N2. Int J Quantum Chem 44(S26):517-526.
-
(1992)
Int J Quantum Chem
, vol.44
, Issue.S26
, pp. 517-526
-
-
Hirao, K.1
-
20
-
-
43049141516
-
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals
-
Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 120:215-241.
-
(2008)
Theor Chem Acc
, vol.120
, pp. 215-241
-
-
Zhao, Y.1
Truhlar, D.G.2
-
23
-
-
0002360111
-
Diabatic potential energy surfaces for charge-transfer processes
-
Sidis V (1992) Diabatic potential energy surfaces for charge-transfer processes. Adv Chem Phys 82:73-134.
-
(1992)
Adv Chem Phys
, vol.82
, pp. 73-134
-
-
Sidis, V.1
-
25
-
-
0001149392
-
The synchronous-transit method for determining reaction pathways and locating molecular transition states
-
Halgren TA, Lipscomb WN (1977) The synchronous-transit method for determining reaction pathways and locating molecular transition states. Chem Phys Lett 49:225-232.
-
(1977)
Chem Phys Lett
, vol.49
, pp. 225-232
-
-
Halgren, A.1
Lipscomb, W.N.2
-
26
-
-
36849117817
-
The mechanism of reactions involving excited electronic states. The gaseous reactions of the alkali metals and halogens
-
Magee JL (1940) The mechanism of reactions involving excited electronic states. The gaseous reactions of the alkali metals and halogens. J Chem Phys 8:687-698.
-
(1940)
J Chem Phys
, vol.8
, pp. 687-698
-
-
Magee, L.1
-
27
-
-
0003385992
-
Molecular beam studies of internal excitation of reaction products
-
Herschbach DR (1965) Molecular beam studies of internal excitation of reaction products. Appl Opt Suppl 4:128-144.
-
(1965)
Appl Opt Suppl
, vol.4
, pp. 128-144
-
-
Herschbach, R.1
-
30
-
-
1442288223
-
Oxidation of alkali-metal atoms with nitrous oxide: Molecular mechanisms from first principles calculations
-
Tishchenko O, Vinckier C, Nguyen MT (2004) Oxidation of alkali-metal atoms with nitrous oxide: Molecular mechanisms from first principles calculations. J Phys Chem A 109:6099-6103.
-
(2004)
J Phys Chem A
, vol.109
, pp. 6099-6103
-
-
Tishchenko, O.1
Vinckier, C.2
Nguyen, M.T.3
-
32
-
-
36749109530
-
The quenching of Nae32PT by H2: Interactions and dynamics
-
Truhlar DG, Duff JW, Blais NC, Tully JC, Garrett BC (1982) The quenching of Nae32PT by H2: Interactions and dynamics. J Chem Phys 77:764-776.
-
(1982)
J Chem Phys
, vol.77
, pp. 764-776
-
-
Truhlar, G.1
Duff, J.W.2
Blais, N.C.3
Tully, J.C.4
Garrett, B.C.5
-
33
-
-
24344471047
-
Geometry and spin-multiplicity of half-sandwich type transitionmetal- benzene complexes
-
Rabilloud F (2005) Geometry and spin-multiplicity of half-sandwich type transitionmetal-benzene complexes. J Chem Phys 122:13403.
-
(2005)
J Chem Phys
, vol.122
, pp. 13403
-
-
Rabilloud, F.1
-
34
-
-
0347540879
-
Permanent dipole of metal-benzene molecules: Evidence for long-range weakly bound states?
-
Rabilloud F, et al. (2003) Permanent dipole of metal-benzene molecules: Evidence for long-range weakly bound states? J Phys Chem A 107:11347-11353.
-
(2003)
J Phys Chem A
, vol.107
, pp. 11347-11353
-
-
Rabilloud, F.1
-
35
-
-
15944422523
-
Existence of weakly bound states for metal-benzene molecules confirmed from a long-range model
-
Aubert-Frecon M, et al. (2005) Existence of weakly bound states for metal-benzene molecules confirmed from a long-range model. Chem Phys Lett 405:422-424.
-
(2005)
Chem Phys Lett
, vol.405
, pp. 422-424
-
-
Aubert-Frecon, M.1
-
36
-
-
78650605089
-
-
US Government Printing Office, Washington, DC
-
Moore C (1949) Atomic Energy Levels NBS Cicular 467, (US Government Printing Office, Washington, DC), Vol I p 243.
-
(1949)
Atomic Energy Levels NBS Cicular 467
, vol.1
, pp. 243
-
-
Moore, C.1
-
37
-
-
11644326968
-
Valence photoisomerization of 1-ethoxycarbonyl-1H-azepine and its thermal reversion. Quantitative aspects including energy surface relations
-
Jones G, II, Turbini LJ (1983) Valence photoisomerization of 1-ethoxycarbonyl-1H-azepine and its thermal reversion. Quantitative aspects including energy surface relations.J Org Chem 41:2362-2367.
-
(1983)
J Org Chem
, vol.41
, pp. 2362-2367
-
-
Jones II, G.1
Turbini, L.J.2
-
38
-
-
0023315713
-
Neutral and charged biradicals,zwitterions, funnels in S1, and proton translocation: Their role in photochemistry, photophysics, and vision
-
Bonačić-Koutecký V, Koutecky J, Michl J (1987) Neutral and charged biradicals,zwitterions, funnels in S1, and proton translocation: Their role in photochemistry,photophysics, and vision. Angew Chem Int Edit 26:170-189.
-
(1987)
Angew Chem Int Edit
, vol.26
, pp. 170-189
-
-
Bonačić-Koutecký, V.1
Koutecky, J.2
Michl, J.3
-
39
-
-
0001755637
-
Critically heterosymmetric biradicaloid geometries of the protonated Schiff bases
-
Bonačić-Koutecký V, Schoffel K, Michl J (1987) Critically heterosymmetric biradicaloid geometries of the protonated Schiff bases. Theor Chim Acta 72:459-474.
-
(1987)
Theor Chim Acta
, vol.72
, pp. 459-474
-
-
Bonačić-Koutecký, V.1
Schoffel, K.2
Michl, J.3
-
40
-
-
0001018235
-
Ab initio investigation of potential-energy surfaces involved in the photophysics of benzene and pyrazine
-
Sobolewski AL (1993) Ab initio investigation of potential-energy surfaces involved in the photophysics of benzene and pyrazine. J Chem Phys 98:5627-5641.
-
(1993)
J Chem Phys
, vol.98
, pp. 5627-5641
-
-
Sobolewski, L.1
-
41
-
-
0039762027
-
An MC-SCF study of theS1 and S2 photochemical reactions of benzene
-
Palmer IJ, Ragazos IN, Barnardi F, Olivucci M, Robb MA (1993) An MC-SCF study of theS1 and S2 photochemical reactions of benzene. J Am Chem Soc 115:673-682.
-
(1993)
J Am Chem Soc
, vol.115
, pp. 673-682
-
-
Palmer, J.1
Ragazos, I.N.2
Barnardi, F.3
Olivucci, M.4
Robb, M.A.5
-
42
-
-
0039357638
-
Excited states and photochemical reactivity of fulvene. A theoretical study
-
Dreyer J, Klessinger M (1994) Excited states and photochemical reactivity of fulvene. A theoretical study. J Chem Phys 101:10655.
-
(1994)
J Chem Phys
, vol.101
, pp. 10655
-
-
Dreyer, J.1
Klessinger, M.2
-
43
-
-
0033597608
-
Ground- and excited-state reactions of norbornene and isomers: A CASSCF study and comparison with femtosecond experiments
-
Wilsey S, Houk KN, Zewail AH (1999) Ground- and excited-state reactions of norbornene and isomers: A CASSCF study and comparison with femtosecond experiments.J Am Chem Soc 121:5772-5786.
-
(1999)
J Am Chem Soc
, vol.121
, pp. 5772-5786
-
-
Wilsey, S.1
Houk, K.N.2
Zewail, A.H.3
-
44
-
-
0034653616
-
Small S0-S1 energy gaps for certain twisted conformations of unsymmetric polymethine dyes: Quantum chemical treatment and spectroscopic manifestations
-
Dekhtyar M, Rettig W, Sczepan M (2000) Small S0-S1 energy gaps for certain twisted conformations of unsymmetric polymethine dyes: Quantum chemical treatment and spectroscopic manifestations. Phys Chem Chem Phys 2:1129-1136.
-
(2000)
Phys Chem Chem Phys
, vol.2
, pp. 1129-1136
-
-
Dekhtyar, M.1
Rettig, W.2
Sczepan, M.3
-
45
-
-
1542333809
-
Photochemical reaction mechanism of cyclobutanone: CASSCF study
-
Chen Y, Song YE (2003) Photochemical reaction mechanism of cyclobutanone: CASSCF study. Int J Quant Chem 97:725-735.
-
(2003)
Int J Quant Chem
, vol.97
, pp. 725-735
-
-
Chen, Y.1
Song, Y.E.2
-
46
-
-
0142231517
-
Structural changes accompanying intramolecular electron transfer: Focus on twisted intramolecular charge-transfer states and structures
-
Grabowski ZR, Rotkiewicz K, Rettig W (2003) Structural changes accompanying intramolecular electron transfer: Focus on twisted intramolecular charge-transfer states and structures. Chem Rev 103:3899-4031.
-
(2003)
Chem Rev
, vol.103
, pp. 3899-4031
-
-
Grabowski, R.1
Rotkiewicz, K.2
Rettig, W.3
-
47
-
-
11144325574
-
Four-stage amphoteric redox properties and character of tetratert-butyldicyclopenta[b;d] thiieno[1,2,3-cd;5,6,7-c′d′] diphenalene
-
Kubo T, et al. (2004) Four-stage amphoteric redox properties and character of tetratert-butyldicyclopenta[b;d]thiieno[1,2,3-cd;5,6,7- c′d′]diphenalene. Angew Chem Int Edit 43:6474-6479.
-
(2004)
Angew Chem Int Edit
, vol.43
, pp. 6474-6479
-
-
Kubo, T.1
-
49
-
-
70249103205
-
Theoretical study of the chemiluminiscent decomposition of dioxetanone
-
Liu F, Liu Y, De Vico L, Lindh R (2009) Theoretical study of the chemiluminiscent decomposition of dioxetanone. J Am Chem Soc 131:6186-6188.
-
(2009)
J Am Chem Soc
, vol.131
, pp. 6186-6188
-
-
Liu, F.1
Liu, Y.2
De Vico, L.3
Lindh, R.4
-
50
-
-
34247626320
-
2,6octa-3,7-diene]
-
2,6octa-3,7-diene]. J Phys Chem A 111:2830-2831.
-
(2007)
J Phys Chem A
, vol.111
, pp. 2830-2831
-
-
Frutos, M.1
Sancho, U.2
Garavelli, M.3
Olivucci, M.4
Castano, O.5
-
51
-
-
34047229934
-
Charge-transfer transformations in twisted stilbenoids: Interchangeable features and generic distinctions of single- and double-bond twists
-
Dekhtyar M, Rettig W (2007) Charge-transfer transformations in twisted stilbenoids: Interchangeable features and generic distinctions of single- and double-bond twists.J Phys Chem A 111:2035-2039.
-
(2007)
J Phys Chem A
, vol.111
, pp. 2035-2039
-
-
Dekhtyar, M.1
Rettig, W.2
-
52
-
-
34250186746
-
Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes
-
Boggio-Pasqua A, Beapark MJ, Robb MA (2007) Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes. J Org Chem 72:4497-4503.
-
(2007)
J Org Chem
, vol.72
, pp. 4497-4503
-
-
Boggio-Pasqua, A.1
Beapark, M.J.2
Robb, M.A.3
-
53
-
-
34547434753
-
What defiinitely controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory
-
Xu X, Cao Z, Zhang Q (2007) What defiinitely controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory. J Phys Chem A 111:5775-5783.
-
(2007)
J Phys Chem A
, vol.111
, pp. 5775-5783
-
-
Xu, X.1
Cao, Z.2
Zhang, Q.3
-
54
-
-
37449030174
-
A theoretical characterization of the photoisometrization channels of 1,2-cyclonadienes on both singlet and triplet potential energy surfaces
-
Su MD (2007) A theoretical characterization of the photoisometrization channels of 1,2-cyclonadienes on both singlet and triplet potential energy surfaces. Chem Eur J 13:9957-9972.
-
(2007)
Chem Eur J
, vol.13
, pp. 9957-9972
-
-
Su, D.1
-
55
-
-
34247897291
-
The role of out-of-plane deformations in subpicosecond internal conversion of photoexcited purine bases: Absence of the ultrafast decay channel in propanodeoxyguanosine
-
Zgierski M, Patchkosvkii S, Fujiwara T, Lim EC (2007) The role of out-of-plane deformations in subpicosecond internal conversion of photoexcited purine bases: Absence of the ultrafast decay channel in propanodeoxyguanosine. Chem Phys Lett 440:145-149.
-
(2007)
Chem Phys Lett
, vol.440
, pp. 145-149
-
-
Zgierski, M.1
Patchkosvkii, S.2
Fujiwara, T.3
Lim, E.C.4
-
56
-
-
67650721755
-
Dynamics starting at conical intersection: Application to the photochemistry of pyrrole
-
Sellner B, Barbatti M, Lischka H (2009) Dynamics starting at conical intersection: Application to the photochemistry of pyrrole. J Chem Phys 131:024312.
-
(2009)
J Chem Phys
, vol.131
, pp. 24312
-
-
Sellner, B.1
Barbatti, M.2
Lischka, H.3
-
57
-
-
84962449695
-
Photoreactivity of a push-pull merocyanine in static electric field a three-state model of isomerization reactions involving conical intersections
-
Xu XF, Kahan A, Zilberg S, Haas Y (2009) Photoreactivity of a push-pull merocyanine in static electric field a three-state model of isomerization reactions involving conical intersections. J Phys Chem A 113:9779-9791.
-
(2009)
J Phys Chem A
, vol.113
, pp. 9779-9791
-
-
Xu, F.1
Kahan, A.2
Zilberg, S.3
Haas, Y.4
-
58
-
-
39049105259
-
Intrinsic reaction coordinate analysis of the activation of CH4 by molybdenum atoms: A density functional theory study of the crossing seams of the potential energy surfaces
-
Guo Z, Ke Z, Phillips DL, Zhao C (2008) Intrinsic reaction coordinate analysis of the activation of CH4 by molybdenum atoms: A density functional theory study of the crossing seams of the potential energy surfaces. Organometallics 27:181-188.
-
(2008)
Organometallics
, vol.27
, pp. 181-188
-
-
Guo, Z.1
Ke, Z.2
Phillips, D.L.3
Zhao, C.4
-
59
-
-
0037993949
-
Understanding the reactivity of transition metal complexes involving multiple spin states
-
Harvey JN, Poli R, Smith KM (2003) Understanding the reactivity of transition metal complexes involving multiple spin states. Coord Chem Rev 238-239:347-361.
-
(2003)
Coord Chem Rev
, vol.238-239
, pp. 347-361
-
-
Harvey, N.1
Poli, R.2
Smith, K.M.3
-
60
-
-
70549084886
-
Density functional theory for transition metals and transition metal chemistry
-
Cramer CJ, Truhlar DG (2009) Density functional theory for transition metals and transition metal chemistry. Phys Chem Chem Phys 11:10757-10816.
-
(2009)
Phys Chem Chem Phys
, vol.11
, pp. 10757-10816
-
-
Cramer, J.1
Truhlar, D.G.2
-
61
-
-
33947564300
-
The crossing of potential surfaces
-
Teller E (1937) The crossing of potential surfaces. J Phys Chem 41:109-116.
-
(1937)
J Phys Chem
, vol.41
, pp. 109-116
-
-
Teller, E.1
-
63
-
-
0002533262
-
On the adiabatic to diabatic states transformation in the presence of a conical intersection: A most diabatic basis from the solution to a Poisson equation.I
-
Sadygov RG, Yarkony D (1998) On the adiabatic to diabatic states transformation in the presence of a conical intersection: A most diabatic basis from the solution to a Poisson equation. I. J Chem Phys 109:20-25.
-
(1998)
J Chem Phys
, vol.109
, pp. 20-25
-
-
Sadygov, G.1
Yarkony, D.2
-
64
-
-
0037267758
-
Explorations of conical intresections and their ramifications for chemistry through the Jahn-Teller effect
-
Miller BA, Barckholtz TA, Miller TA (2003) Explorations of conical intresections and their ramifications for chemistry through the Jahn-Teller effect. Chem Soc Rev 32:38-49.
-
(2003)
Chem Soc Rev
, vol.32
, pp. 38-49
-
-
Miller, A.1
Barckholtz, T.A.2
Miller, T.A.3
-
66
-
-
0242442578
-
The relative likelihood of encountering conical intersections on the potential energy surfaces of polyatomic molecules
-
Truhlar DG, Mead CA (2003) The relative likelihood of encountering conical intersections on the potential energy surfaces of polyatomic molecules. Phys Rev A 68:032501.
-
(2003)
Phys Rev A
, vol.68
, pp. 32501
-
-
Truhlar, G.1
Mead, C.A.2
-
68
-
-
33746270466
-
Electronically nonadiabatic thermal reactions of organic molecules
-
Carpenter B (2006) Electronically nonadiabatic thermal reactions of organic molecules. Chem Soc Rev 35:736-747.
-
(2006)
Chem Soc Rev
, vol.35
, pp. 736-747
-
-
Carpenter, B.1
-
69
-
-
44449157255
-
A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals
-
Tishchenko O, Truhlar DG, Ceulemans A, NguyenM(2008) A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals. J Am Chem Soc 130:7000-7010.
-
(2008)
J Am Chem Soc
, vol.130
, pp. 7000-7010
-
-
Tishchenko, O.1
Truhlar, D.G.2
Ceulemans, A.3
Nguyen, M.4
-
70
-
-
36549024016
-
Photodissociation studies of calcium-coronene and calcium-pyrene cation clusters
-
Scott AC, Buchanan JW, Flynn ND, Duncan MA (2008) Photodissociation studies of calcium-coronene and calcium-pyrene cation clusters. Int J Mass Spectrom 269:55-61.
-
(2008)
Int J Mass Spectrom
, vol.269
, pp. 55-61
-
-
Scott, C.1
Buchanan, J.W.2
Flynn, N.D.3
Duncan, M.A.4
-
71
-
-
70349218766
-
Substrate dependence of energy level alignment at the donor-acceptor interface in organic photovoltaic devices
-
Zhou YC, Liu ZT, Tang JX, Lee CS, Lee ST (2009) Substrate dependence of energy level alignment at the donor-acceptor interface in organic photovoltaic devices. J Electron Spectrosc 174:35-39.
-
(2009)
J Electron Spectrosc
, vol.174
, pp. 35-39
-
-
Zhou, C.1
Liu, Z.T.2
Tang, J.X.3
Lee, C.S.4
Lee, S.T.5
-
72
-
-
84987084579
-
MCSCF optimization through combined use of natural orbitals and the Brillouin-Levy-Berthier theorem
-
Ruedenberg K, Cheung LM, Elbert ST (1979) MCSCF optimization through combined use of natural orbitals and the Brillouin-Levy-Berthier theorem. Int J Quantum Chem 16:1069-1101.
-
(1979)
Int J Quantum Chem
, vol.16
, pp. 1069-1101
-
-
Ruedenberg, K.1
Cheung, L.M.2
Elbert, S.T.3
-
73
-
-
34250699732
-
The complete active space SCF (CASSCF) method in a Newton-Raphson formulation with application to the HNO molecule
-
Siegbahn PEM, Almlof J, Heiberg A, Roos BO (1981) The complete active space SCF (CASSCF) method in a Newton-Raphson formulation with application to the HNO molecule. J Chem Phys 74:2384-2396.
-
(1981)
J Chem Phys
, vol.74
, pp. 2384-2396
-
-
Siegbahn, M.1
Almlof, J.2
Heiberg, A.3
Roos, B.O.4
-
74
-
-
0001553329
-
Bonded-atom fragments for describing molecular charge densities
-
Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities. Theor Chim Acta 44:129-138.
-
(1977)
Theor Chim Acta
, vol.44
, pp. 129-138
-
-
Hirshfeld, L.1
-
75
-
-
26244461462
-
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
-
Weigend F, Ahlrichs R (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys Chem Chem Phys 7:3297-3305.
-
(2005)
Phys Chem Chem Phys
, vol.7
, pp. 3297-3305
-
-
Weigend, F.1
Ahlrichs, R.2
-
76
-
-
4143095330
-
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
-
Kendall RA, Dunning TH, Jr, Harrison RJ (1992) Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions. J Chem Phys 96:6796-6806.
-
(1992)
J Chem Phys
, vol.96
, pp. 6796-6806
-
-
Kendall, A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
77
-
-
84893169025
-
General atomic and molecular electron structure system
-
Schmidt MW, et al. (1993) General atomic and molecular electron structure system. J Comput Chem 14:1347-1363.
-
(1993)
J Comput Chem
, vol.14
, pp. 1347-1363
-
-
Schmidt, W.1
-
78
-
-
70450206724
-
-
Gaussian, Inc, Wallingford, CT
-
Frisch MJ, et al. (2009) Gaussian 09 (Gaussian, Inc, Wallingford, CT).
-
(2009)
Gaussian 09
-
-
Frisch, J.1
-
79
-
-
78650615359
-
-
MOLPRO is a package of ab initio programs designed by Werner HJ, Knowles PJ, version 2009.1, Amos RD et al
-
MOLPRO is a package of ab initio programs designed by Werner HJ, Knowles PJ, version 2009.1, Amos RD et al.
-
-
-
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