-
1
-
-
37149036190
-
A simple and efficient CCSD(T)-F12 approximation
-
DOI 10.1063/1.2817618
-
Adler, T. B., Knizia, G., and Werner, H. J.: A simple and efficient CCSD (T)-F12 approximation, J. Chem. Phys., 127, 221106, doi:10.1063/1.2817618, 2007. (Pubitemid 350262191)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.22
, pp. 221106
-
-
Adler, T.B.1
Knizia, G.2
Werner, H.-J.3
-
2
-
-
0001252040
-
2in the gas phase. Comparative solvation of OH-by water and the hydrogen halides Effects of acidity
-
Arshadi, M. and Kebarle, P.: Hydration of OH-and O-2 in the gas phase. Comparative solvation of OH-by water and the hydrogen halides. Effects of acidity, J. Chem. Phys., 74, 1483-1485, 1970.
-
(1970)
J. Chem. Phys.
, vol.74
, pp. 1483-1485
-
-
Arshadi, M.1
Kebarle, P.2
-
4
-
-
0031790744
-
1997 Polanyi award lecture: Why are there atoms in chemistry?
-
Bader, R. F. W.: 1997 Polanyi Award Lecture Why are there atoms in chemistry?, Can. J. Chem., 76, 973-988, 1998. (Pubitemid 28549602)
-
(1998)
Canadian Journal of Chemistry
, vol.76
, Issue.7
, pp. 973-988
-
-
Bader, R.F.W.1
-
5
-
-
0000888789
-
4 using density functional theory
-
Bandy, A. R. and Ianni, J. C.: Study of the hydrates of H2SO4 using density functional theory, J. Phys. Chem. A, 102, 6533-6539, 1998. (Pubitemid 128578146)
-
(1998)
Journal of Physical Chemistry A
, vol.102
, Issue.32
, pp. 6533-6539
-
-
Bandy, A.R.1
Ianni, J.C.2
-
6
-
-
79951824366
-
Ab initio charge analysis of pure and hydrogenated perovskites
-
doi:10.1063/1.3536484
-
Bork, N., Bonanos, N., Rossmeisl, J., and Vegge, T.: Ab initio charge analysis of pure and hydrogenated perovskites, J. Appl. Phys., 109, 033702, doi:10.1063/1.3536484, 2011.
-
(2011)
J. Appl. Phys.
, vol.109
, pp. 033702
-
-
Bork, N.1
Bonanos, N.2
Rossmeisl, J.3
Vegge, T.4
-
7
-
-
0037195628
-
Atmospheric science: Cosmic rays, clouds, and climate
-
DOI 10.1126/science.1076964
-
Carslaw, K., Harrison, R., and Kirkby, J.: Cosmic rays, clouds, and climate, Science, 298(5599), 1732-1737, doi:10.1126/science.1076964, 2002. (Pubitemid 35404107)
-
(2002)
Science
, vol.298
, Issue.5599
, pp. 1732-1737
-
-
Carslaw, K.S.1
Harrison, R.G.2
Kirkby, J.3
-
8
-
-
33749437763
-
Effective ionic charge in crystals
-
doi:10.1038/191060c0
-
Cochran, W.: Effective Ionic Charge in Crystals, Nature, 191, 60-61 doi:10.1038/191060c0, 1961.
-
(1961)
Nature
, vol.191
, pp. 60-61
-
-
Cochran, W.1
-
9
-
-
0023416976
-
Minimizing multimodal functions of continuous variables with the simulated annealing algorithm
-
DOI 10.1145/29380.29864
-
Corana, A., Marchesi, M., Martini, C., and Ridella, S.: Minimizing multimodal functions of continuous variables with the simulated annealing algorithm, ACM Transactions on Mathematical Software (TOMS), 13, 262-280, 1987. (Pubitemid 18519916)
-
(1987)
ACM Transactions on Mathematical Software
, vol.13
, Issue.3
, pp. 262-280
-
-
Corana, A.1
Marchesi, M.2
Martini, C.3
Ridella, S.4
-
10
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning, T. H. J.: Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys., 90(2), 1007-1023, 1989.
-
(1989)
J. Chem. Phys.
, vol.90
, Issue.2
, pp. 1007-1023
-
-
Dunning, T.H.J.1
-
11
-
-
50949118188
-
The role of atmospheric ions in aerosol nucleation - A review
-
doi:10.5194/acp-8-4911-2008
-
Enghoff, M. B. and Svensmark, H.: The role of atmospheric ions in aerosol nucleation - A review, Atmos. Chem. Phys., 8, 4911-4923, doi:10.5194/acp-8- 4911-2008, 2008.
-
(2008)
Atmos. Chem. Phys.
, vol.8
, pp. 4911-4923
-
-
Enghoff, M.B.1
Svensmark, H.2
-
12
-
-
55149107367
-
Evidence for the role of ions in aerosol nucleation
-
Enghoff, M. B., Pedersen, J. O. P., Bondo, T., Johnson, M. S., Paling, S., and Svensmark, H.: Evidence for the role of ions in aerosol nucleation, J. Phys. Chem. A, 112, 10305-10309, 2008.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 10305-10309
-
-
Enghoff, M.B.1
Pedersen, J.O.P.2
Bondo, T.3
Johnson, M.S.4
Paling, S.5
Svensmark, H.6
-
13
-
-
0010973011
-
Laboratory studies of negative ion reactions with atmospheric trace constituents
-
doi:10.1063/1.1682474
-
Fehsenfeld, F. and Ferguson, E.: Laboratory studies of negative ion reactions with atmospheric trace constituents, J. Chem. Phys., 61(8), 3181-3193, doi:10.1063/1.1682474, 1974.
-
(1974)
J. Chem. Phys.
, vol.61
, Issue.8
, pp. 3181-3193
-
-
Fehsenfeld, F.1
Ferguson, E.2
-
14
-
-
42949113504
-
From molecules to droplets
-
Gross, A., Nielsen, O. J., and Mikkelsen K. V.: From molecules to droplets, Adv. Quant. Chem. 55, 355-385, 2008.
-
(2008)
Adv. Quant. Chem.
, vol.55
, pp. 355-385
-
-
Gross, A.1
Nielsen, O.J.2
Mikkelsen, K.V.3
-
15
-
-
0142172032
-
Ion-aerosol-cloud processes in the lower atmosphere
-
doi:10.1029/2002RG000114
-
Harrison, R. and Carslaw, K.: Ion-aerosol-cloud processes in the lower atmosphere, Rev. Geophys., 41(3), 1012, doi:10.1029/2002RG000114, 2003.
-
(2003)
Rev. Geophys.
, vol.41
, Issue.3
, pp. 1012
-
-
Harrison, R.1
Carslaw, K.2
-
16
-
-
33745753520
-
A fast and robust algorithm for Bader decomposition of charge density
-
DOI 10.1016/j.commatsci.2005.04.010, PII S0927025605001849
-
Henkelman, G., Arnaldsson, A., and Jónsson, H.: A fast and robust algorithm for Bader decomposition of charge density, Comp. Mat. Sci., 36, 354-360, 2006. (Pubitemid 44382438)
-
(2006)
Computational Materials Science
, vol.36
, Issue.3
, pp. 354-360
-
-
Henkelman, G.1
Arnaldsson, A.2
Jonsson, H.3
-
17
-
-
77950863337
-
On the formation of water-containing negatively charged clusters from atmospheric pressure corona discharge in air
-
Hvelplund, P., Kadhane, U., Nielsen, S. B., Panja, S., and Støchkel, K.: On the formation of water-containing negatively charged clusters from atmospheric pressure corona discharge in air, Int. J. Mass Spectrom., 292, 48-52, 2010.
-
(2010)
Int. J. Mass Spectrom.
, vol.292
, pp. 48-52
-
-
Hvelplund, P.1
Kadhane, U.2
Nielsen, S.B.3
Panja, S.4
Støchkel, K.5
-
18
-
-
77956577358
-
Describing anions by density functional theory: Fractional electron affinity
-
Jensen, F.: Describing anions by density functional theory: Fractional electron affinity, J. Chem. Theory Comput., 6, 2726-2735, 2010.
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2726-2735
-
-
Jensen, F.1
-
19
-
-
0034324499
-
Static and frequency-dependent polarizability tensors for carbon nanotubes
-
DOI 10.1021/jp994073k
-
Jensen, L., Schmidt, O. H., Mikkelsen, K. V., Astrand, P.-O.: Static and frequency-dependent polarizability tensors for carbon nan-otubes, J. Phys. Chem. B 104, 10462-10466, 2000. (Pubitemid 32021450)
-
(2000)
Journal of Physical Chemistry B
, vol.104
, Issue.45
, pp. 10462-10466
-
-
Jensen, L.1
Schmidt, O.H.2
Mikkelsen, K.V.3
Astrand, P.-O.4
-
20
-
-
34547312100
-
-
-
Kurtén, T., Noppel, M., Vehkamäki, H., Salonen, M., and Kulmala, M.: Quantum chemical studies of hydrate formation of H2SO4 and HSO4, Boreal Environ. Res., 12, 431-453, 2007. (Pubitemid 47147282)
-
(2007)
Boreal Environment Research
, vol.12
, Issue.3
, pp. 431-453
-
-
Kurten, T.1
Noppel, M.2
Vehkamaki, H.3
Salonen, M.4
Kulmala, M.5
-
21
-
-
48749113566
-
Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia
-
doi:10.5194/acp-8-4095-2008
-
Kurten, T., Loukonen, V., Vehkamaki, H., and Kulmala, M.: Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia, Atmos. Chem. Phys., 8,4095-4103, doi:10.5194/acp-8-4095-2008, 2008.
-
(2008)
Atmos. Chem. Phys.
, vol.8
, pp. 4095-4103
-
-
Kurten, T.1
Loukonen, V.2
Vehkamaki, H.3
Kulmala, M.4
-
22
-
-
0037139835
-
n=1-5
-
DOI 10.1080/00268970110099594
-
Lee, H. M. and Kim, K. S.: Ab initio study of superoxide anionwa-ter clusters O 2-(H2O)n=1-5 Molec. Phys., 100, 875-879,2002. (Pubitemid 35445955)
-
(2002)
Molecular Physics
, vol.100
, Issue.6
, pp. 875-879
-
-
Lee, H.M.1
Kim, K.S.2
-
23
-
-
0037769995
-
Structures, energetics, and spectra of electron-water clusters, e-(H2O)2-6 and e-HOD(D2O)1-5
-
doi:10.1063/1.1576757
-
Lee, H. M., Lee, S., and Kim, K.: Structures, energetics, and spectra of electron-water clusters, e-(H2O)2-6 and e-HOD(D2O)1-5, J. Chem. Phys., 119, 187-194, doi:10.1063/1.1576757, 2003.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 187-194
-
-
Lee, H.M.1
Lee, S.2
Kim, K.3
-
24
-
-
22944462675
-
Origin of the magic numbers of water clusters with an excess electron
-
DOI 10.1063/1.1834502, 044309
-
Lee, H. M., Suh, S. B., Tarakeshwar, P., and Kim, K. S.: Origin of the magic numbers of water clusters with an excess electron, J. Chem. Phys., 122, 044309, doi:10.1063/1.1834502, 2005. (Pubitemid 41047595)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.4
, pp. 1-6
-
-
Lee, H.M.1
Suh, S.B.2
Tarakeshwar, P.3
Kim, K.S.4
-
25
-
-
0034516024
-
Ab initio molecular dynamics studies of the photodissociation of formaldehyde, HCO H + CO: Direct classical trajectory calculations by MP2 and density functional theory
-
doi:10.1063/1.1323503,2000
-
Li, X., Millam, J. M., and Schlegel, H. B.: Ab initio molecular dynamics studies of the photodissociation of formaldehyde, HCO H + CO: Direct classical trajectory calculations by MP2 and density functional theory, J. Chem. Phys., 113, 10062, doi:10.1063/1.1323503,2000.
-
J. Chem. Phys.
, vol.113
, pp. 10062
-
-
Li, X.1
Millam, J.M.2
Schlegel, H.B.3
-
27
-
-
70350147272
-
Theoretical research into interaction of water clusters with ozone
-
Loboda, O. and Goncharuk, V.: Theoretical research into interaction of water clusters with ozone, J. Water Chem. Technol., 31, 213-219,2009.
-
(2009)
J. Water Chem. Technol.
, vol.31
, pp. 213-219
-
-
Loboda, O.1
Goncharuk, V.2
-
28
-
-
0035250474
-
n, n=1-6
-
DOI 10.1063/1.1342221
-
Luong, A., Clements, T., Resat, M. S., and Continetti, R.: Energetics and dissociative photodetachment dynamics of superoxide-water clusters: OT(H2O)n, n= 1-6, J. Chem. Phys., 114, 3449-3455, doi:10.1063/1.1342221, 2001. (Pubitemid 32253356)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.8
, pp. 3449-3455
-
-
Luong, A.K.1
Clements, T.G.2
Sowa Resat, M.3
Continetti, R.E.4
-
29
-
-
0035936231
-
n, n = 8-20: An ab initio investigation
-
DOI 10.1021/jp013141b
-
Maheshwary, S., Patel, N., Sathyamurthy, N., Kulkarni, A. D., and Gadre, S. R.: Structure and Stability of Water Clusters (H2O)n, n = 8-20: An Ab Initio Investigation, J. Phys. Chem. A, 105, 10525-10537, 2001. (Pubitemid 35378434)
-
(2001)
Journal of Physical Chemistry A
, vol.105
, Issue.46
, pp. 10525-10537
-
-
Maheshwary, S.1
Patel, N.2
Sathyamurthy, N.3
-
30
-
-
0141453130
-
Density fitting in second-order linear-r12 Møller-Plesset perturbation theory
-
doi:10.1063/1.1594713
-
Manby, F.: Density fitting in second-order linear-r12 Møller-Plesset perturbation theory, J. Chem. Phys, 119, 4607, doi:10.1063/1.1594713,2003.
-
(2003)
J. Chem. Phys
, vol.119
, pp. 4607
-
-
Manby, F.1
-
31
-
-
0034430062
-
Low cloud properties influenced by cosmic rays
-
DOI 10.1103/PhysRevLett.85.5004
-
Marsh, N. D. and Svensmark, H.: Low cloud properties influenced by cosmic rays, Phys. Rev. Lett., 85, 5004-5007,2000. (Pubitemid 32871690)
-
(2000)
Physical Review Letters
, vol.85
, Issue.23
, pp. 5004-5007
-
-
Marsh, N.D.1
Svensmark, H.2
-
32
-
-
0000234909
-
Water-cluster distribution with respect to pressure and temperature in the gas phase
-
Mhin, B. J. Lee, S. J., and Kim, K.S.: Water-cluster distribution with respect to pressure and temperature in the gas phase, Phys. Rev. A, 48, 5, 3764-3770, 1993
-
(1993)
Phys. Rev. A
, vol.48
, Issue.5
, pp. 3764-3770
-
-
Mhin, B.J.1
Lee, S.J.2
Kim, K.S.3
-
33
-
-
33645508281
-
Quantum nature of the sign preference in ion-induced nucleation
-
doi:10.1103/96.125701
-
Nadykto, A. B., Al Natsheh, A., Yu, F. Q., Mikkelsen, K. V., and Ruuskanen, J.: Quantum nature of the sign preference in ion-induced nucleation, Phys. Rev. Lett. 96, 125701, doi:10.1103/96.125701,2006.
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 125701
-
-
Nadykto, A.B.1
Al Natsheh, A.2
Yu, F.Q.3
Mikkelsen, K.V.4
Ruuskanen, J.5
-
34
-
-
42949095890
-
Computational quantum chemistry: A new approach to atmospheric nucleation
-
Nadykto, A. B., Al Natsheh, A., Yu, F. Q., Mikkelsen, K. V., and Herb, J.: Computational quantum chemistry: A new approach to atmospheric nucleation, Adv. Quant. Chem. 55, 449-478, 2008.
-
(2008)
Adv. Quant. Chem.
, vol.55
, pp. 449-478
-
-
Nadykto, A.B.1
Al Natsheh, A.2
Yu, F.Q.3
Mikkelsen, K.V.4
Herb, J.5
-
35
-
-
1842664355
-
Ultraviolet-light absorption and electron localization by ozone in the presence of water: Nonempirical consideration
-
Novakovskaya, Y V. and Stepanov, N. F.: Ultraviolet-light absorption and electron localization by ozone in the presence of water: nonempirical consideration, in: Proc. SPIE, 5311, p. 245,2004.
-
(2004)
Proc. SPIE
, vol.5311
, pp. 245
-
-
Novakovskaya, Y.V.1
Stepanov, N.F.2
-
36
-
-
33645458378
-
Assessment of a Coulomb-attenuated exchange-correlation energy functional
-
Peach, M. J. G., Helgaker, T., Sałek, P., Keal, T. W., Lutnæs, O. B., Tozer, D. J., and Handy, N. C: Assessment of a Coulomb-attenuated exchange-correlation energy functional, Phys. Chem. Chem. Phys., 8, 558-562, 2006.
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, pp. 558-562
-
-
Peach, M.J.G.1
Helgaker, T.2
Sałek, P.3
Keal, T.W.4
Lutnæs, O.B.5
Tozer, D.J.6
Handy, N.C.7
-
37
-
-
40149107023
-
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
-
DOI 10.1063/1.2831537
-
Peterson, K. A., Adler, T. B., and Werner, H. J.: Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar, J. Chem. Phys., 128, 084102, doi:10.1063/1.2831537,2008. (Pubitemid 351328677)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.8
, pp. 084102
-
-
Peterson, K.A.1
Adler, T.B.2
Werner, H.-J.3
-
38
-
-
0035828026
-
The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach
-
DOI 10.1063/1.1374559
-
Poulsen, T. D., Kongsted, J., Osted, A., Ogilby, P. R., and Mikkelsen, K. V.: The combined multiconfigurational self-consistent-field/molecular mechanics wave function approach, J. Chem. Phys. 115, 2393-2400, 2001. (Pubitemid 32775035)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.6
, pp. 2393-2400
-
-
Poulsen, T.D.1
Kongsted, J.2
Osted, A.3
Ogilby, P.R.4
Mikkelsen, K.V.5
-
39
-
-
0036492218
-
Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model
-
DOI 10.1063/1.1436478
-
Poulsen, T. D., Ogilby, P. R., and Mikkelsen, K. V.: Linear response properties for solvated molecules described by a combined multi-configurational self-consistent-field/molecular mechanics model, J. Chem. Phys. 116, 3730-3738, 2002. (Pubitemid 34923813)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.9
, pp. 3730-3738
-
-
Poulsen, T.D.1
Ogilby, P.R.2
Mikkelsen, K.V.3
-
40
-
-
3543102642
-
Nonempirical description of the atmospherically important anionic species. Ii. Hydrated ozone anions
-
Ryabinkin, I. and Novakovskaya, Y. V.: Nonempirical Description of the Atmospherically Important Anionic Species. II. Hydrated Ozone Anions, Struct. Chem., 15, 71-75, 2004.
-
(2004)
Struct. Chem.
, vol.15
, pp. 71-75
-
-
Ryabinkin, I.1
Novakovskaya, Y.V.2
-
41
-
-
70349139318
-
A direct dynamics study of protonated alcohol dehydration and the Diels-Alder reaction
-
Santos, M. V. P., Teixeira, E. S., and Longo, R. L.: A direct dynamics study of protonated alcohol dehydration and the Diels-Alder reaction, J. Brazil Chem. Soc., 20, 652-662, 2009.
-
(2009)
J. Brazil Chem. Soc.
, vol.20
, pp. 652-662
-
-
Santos, M.V.P.1
Teixeira, E.S.2
Longo, R.L.3
-
42
-
-
0037456402
-
n (n = 0-4)
-
Seta, T., Yamamoto, M., Nishioka, M., and Sadakata, M.: Structures of Hydrated Oxygen Anion Clusters: DFT Calculations for O-(H2O)n, O-2 (H2O)n, and O-3 (H2O)n (n = 0-4), J. Phys. Chem. A, 107, 962-967, 2003.
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 962-967
-
-
Seta, T.1
Yamamoto, M.2
Nishioka, M.3
Sadakata, M.4
-
43
-
-
40849111429
-
Mass spectrometric study of negative ions extracted from point to plane negative corona discharge in ambient air at atmospheric pressure
-
Skalny, J. D., Orszagh, J., Mason, N. J., Rees, J. A., Aranda-Gonzalvo, Y., and Whitmore, T. D.: Mass spectrometric study of negative ions extracted from point to plane negative corona discharge in ambient air at atmospheric pressure, Int. J. Mass Spectrom., 272, 12-21, 2008.
-
(2008)
Int. J. Mass Spectrom.
, vol.272
, pp. 12-21
-
-
Skalny, J.D.1
Orszagh, J.2
Mason, N.J.3
Rees, J.A.4
Aranda-Gonzalvo, Y.5
Whitmore, T.D.6
-
44
-
-
70350006802
-
Cosmic ray decreases affect atmospheric aerosols and clouds
-
doi:10.1029/2009GL038429
-
Svensmark, H., Bondo, T., and Svensmark, J.: Cosmic ray decreases affect atmospheric aerosols and clouds, Geophys. Res. Lett., 36, L15101, doi:10.1029/2009GL038429, 2009.
-
(2009)
Geophys. Res. Lett.
, vol.36
-
-
Svensmark, H.1
Bondo, T.2
Svensmark, J.3
-
45
-
-
10644264238
-
n (n= 1-4)
-
Tachikawa, H. and Abe, S.: Structures and excitation energies of ozone-water clusters O3(H2O)n (n= 1-4), Inorg. Chim. Acta, 358, 288-294, 2005.
-
(2005)
Inorg. Chim. Acta
, vol.358
, pp. 288-294
-
-
Tachikawa, H.1
Abe, S.2
-
46
-
-
65449183764
-
A grid-based Bader analysis algorithm without lattice bias
-
doi:10.1088/0953-8984/21/8/084204
-
Tang, W., Sanville, E., and Henkelman, G.: A grid-based Bader analysis algorithm without lattice bias, J. Phys. Condens. Matt., 21, 084204, doi:10.1088/0953-8984/21/8/084204, 2009.
-
(2009)
J. Phys. Condens. Matt.
, vol.21
, pp. 084204
-
-
Tang, W.1
Sanville, E.2
Henkelman, G.3
-
47
-
-
0034737430
-
Isolating the spectroscopic signature of a hydration shell with the use of clusters: Superoxide tetrahydrate
-
DOI 10.1126/science.287.5462.2461
-
Weber, J. M., Kelley, J. A., Nielsen, S. B., Ayotte, P., and Johnson, M. A.: Isolating the spectroscopic signature of a hydration shell with the use of clusters: Superoxide tetrahydrate, Science, 287(5462), 2461-2463, doi:10.1126/science.287.5462.2461, 2000. (Pubitemid 30185436)
-
(2000)
Science
, vol.287
, Issue.5462
, pp. 2461-2463
-
-
Weber, J.M.1
Kelley, J.A.2
Nielsen, S.B.3
Ayotte, P.4
Johnson, M.A.5
-
48
-
-
0036385792
-
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
-
Weigend, F.: A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency, Phys. Chem. Chem. Phys., 4, 4285-4291, 2002.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 4285-4291
-
-
Weigend, F.1
-
49
-
-
0037154597
-
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
-
DOI 10.1063/1.1445115
-
Weigend, F., Köhn, A., and Hättig, C.: Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations, J. Chem. Phys., 116, 3175-3183, doi:10.1063/1.1445115, 2002. (Pubitemid 34221281)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.8
, pp. 3175-3183
-
-
Weigend, F.1
Kohn, A.2
Hattig, C.3
-
50
-
-
34247633618
-
General orbital invariant MP2-F12 theory
-
DOI 10.1063/1.2712434
-
Werner, H. J., Adler, T. B., and Manby, F. R.: General orbital invariant MP2-F12 theory, J. Chem. Phys., 126, 164102, doi:10.1063/1.2712434, 2007. (Pubitemid 46685434)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.16
, pp. 164102
-
-
Werner, H.-J.1
Adler, T.B.2
Manby, F.R.3
-
51
-
-
3142771297
-
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
-
Yanai, T., Tew, D. P., and Handy, N. C.: A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP), Chem. Phys. Lett., 393, 51-57, 2004.
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51-57
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
52
-
-
0000468448
-
3) under thermal conditions
-
Yang, X. and Castleman, A.: Production and magic numbers of large hydrated anion clusters X-(H2O)N=0-59 (X= OH, O, O2, O3) under thermal conditions, J. Phys. Chem., 94, 8500-8502, 1990.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8500-8502
-
-
Yang, X.1
Castleman, A.2
-
53
-
-
56349130840
-
Optimized auxiliary basis sets for explicitly correlated methods
-
doi:10.1063/1.3009271
-
Yousaf, K. E. and Peterson, K. A.: Optimized auxiliary basis sets for explicitly correlated methods, J. Chem. Phys., 129, 184108, doi:10.1063/1. 3009271, 2008.
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 184108
-
-
Yousaf, K.E.1
Peterson, K.A.2
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