-
3
-
-
0001605351
-
Spin contamination in single-determinant wavefunctions
-
Andrews J.S., Jayatilaka D., Bone R.G., Handy N.C., Amos R.D. Spin contamination in single-determinant wavefunctions. Chem. Phys. Lett. 1991, 183:423-431.
-
(1991)
Chem. Phys. Lett.
, vol.183
, pp. 423-431
-
-
Andrews, J.S.1
Jayatilaka, D.2
Bone, R.G.3
Handy, N.C.4
Amos, R.D.5
-
5
-
-
84961985847
-
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
-
Barone V., Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A 1998, 102:1995-2001.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1995-2001
-
-
Barone, V.1
Cossi, M.2
-
6
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
8
-
-
0012669912
-
Partition function ratios for molecules containing nitrogen isotopes
-
Begun G.M., Fletcher W.H. Partition function ratios for molecules containing nitrogen isotopes. J. Chem. Phys. 1960, 33:1083-1085.
-
(1960)
J. Chem. Phys.
, vol.33
, pp. 1083-1085
-
-
Begun, G.M.1
Fletcher, W.H.2
-
10
-
-
84923917341
-
Do N-isotopes in atmospheric nitrate deposition reflect air pollution levels?
-
Beyn F., Matthias V., Aulinger A., Dähnke K. Do N-isotopes in atmospheric nitrate deposition reflect air pollution levels?. Atmos. Environ. 2015, 107:281-288.
-
(2015)
Atmos. Environ.
, vol.107
, pp. 281-288
-
-
Beyn, F.1
Matthias, V.2
Aulinger, A.3
Dähnke, K.4
-
12
-
-
36849137629
-
Calculation of equilibrium constants for isotopic exchange reactions
-
Bigeleisen J., Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:261-267.
-
(1947)
J. Chem. Phys.
, vol.15
, pp. 261-267
-
-
Bigeleisen, J.1
Mayer, M.G.2
-
13
-
-
84866630893
-
Four bases score a run: Ab initio calculations quantify a cooperative effect of H-bonding and π-stacking on the ionization energy of adenine in the AATT tetramer
-
Bravaya K.B., Epifanovsky E., Krylov A.I. Four bases score a run: Ab initio calculations quantify a cooperative effect of H-bonding and π-stacking on the ionization energy of adenine in the AATT tetramer. J. Phys. Chem. Lett. 2012, 3:2726-2732.
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2726-2732
-
-
Bravaya, K.B.1
Epifanovsky, E.2
Krylov, A.I.3
-
14
-
-
0006997309
-
Nitrogen isotopic fractionation between nitric acid and the oxides of nitrogen
-
Brown L.L., Begun G.M. Nitrogen isotopic fractionation between nitric acid and the oxides of nitrogen. J. Chem. Phys. 1959, 30:1206-1209.
-
(1959)
J. Chem. Phys.
, vol.30
, pp. 1206-1209
-
-
Brown, L.L.1
Begun, G.M.2
-
15
-
-
0031209054
-
A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics
-
Cancès E., Mennucci B., Tomasi J. A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 1997, 107:3032-3041.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3032-3041
-
-
Cancès, E.1
Mennucci, B.2
Tomasi, J.3
-
16
-
-
0000774320
-
The potential energy function of the nitrous oxide molecule using pure vibrational data
-
Chedin A., Amiot C., Cihla Z. The potential energy function of the nitrous oxide molecule using pure vibrational data. J. Mol. Spectrosc. 1976, 63:348-369.
-
(1976)
J. Mol. Spectrosc.
, vol.63
, pp. 348-369
-
-
Chedin, A.1
Amiot, C.2
Cihla, Z.3
-
17
-
-
0000262725
-
Reaction field treatment of charge penetration
-
Chipman D.M. Reaction field treatment of charge penetration. J. Chem. Phys. 2000, 112:5558-5565.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 5558-5565
-
-
Chipman, D.M.1
-
18
-
-
36849100992
-
Stability conditions for the solutions of the Hartree-Fock equations for atomic and molecular systems. application to the Pi-electron model of cyclic polyenes
-
Čížek J., Paldus J. Stability conditions for the solutions of the Hartree-Fock equations for atomic and molecular systems. application to the Pi-electron model of cyclic polyenes. J. Chem. Phys. 1967, 47:3976-3985.
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 3976-3985
-
-
Čížek, J.1
Paldus, J.2
-
19
-
-
84962349001
-
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
-
Cossi M., Rega N., Scalmani G., Barone V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. 2003, 24:669-681.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 669-681
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
20
-
-
0018696028
-
2 in the chemistry of the troposphere and stratosphere
-
2 in the chemistry of the troposphere and stratosphere. Ann. Rev. Earth Planet. Sci. 1979, 7:443-472.
-
(1979)
Ann. Rev. Earth Planet. Sci.
, vol.7
, pp. 443-472
-
-
Crutzen, P.J.1
-
21
-
-
0022923573
-
Nitric acid cloud formation in the cold Antarctic stratosphere: a major cause for the springtime "ozone hole"
-
Crutzen P.J., Arnold F. Nitric acid cloud formation in the cold Antarctic stratosphere: a major cause for the springtime "ozone hole". Nature 1986, 324:651-655.
-
(1986)
Nature
, vol.324
, pp. 651-655
-
-
Crutzen, P.J.1
Arnold, F.2
-
22
-
-
0011564270
-
Symmetry breaking in polyatomic molecules: real and artifactual
-
Davidson E.R., Borden W.T. Symmetry breaking in polyatomic molecules: real and artifactual. J. Phys. Chem. 1983, 87:4783-4790.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 4783-4790
-
-
Davidson, E.R.1
Borden, W.T.2
-
24
-
-
33746614482
-
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
-
Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007-1023
-
-
Dunning, T.H.1
-
25
-
-
84885403143
-
Performance of the EOMIP-CCSD(2) method for determining the structure and properties of doublet radicals: a benchmark investigation
-
Dutta A.K., Vaval N., Pal S. Performance of the EOMIP-CCSD(2) method for determining the structure and properties of doublet radicals: a benchmark investigation. J. Chem. Theory Comput. 2013, 9:4313-4331.
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 4313-4331
-
-
Dutta, A.K.1
Vaval, N.2
Pal, S.3
-
26
-
-
36248985199
-
x source contributions to atmospheric nitrate deposition across the midwestern and northeastern United States
-
x source contributions to atmospheric nitrate deposition across the midwestern and northeastern United States. Environ. Sci. Technol. 2007, 41:7661-7667.
-
(2007)
Environ. Sci. Technol.
, vol.41
, pp. 7661-7667
-
-
Elliott, E.M.1
Kendall, C.2
Wankel, S.D.3
Burns, D.A.4
Boyer, E.W.5
Harlin, K.6
Bain, D.J.7
Butler, T.J.8
-
27
-
-
77953090823
-
x source contributions to landscape nitrogen deposition
-
x source contributions to landscape nitrogen deposition. J. Geophys. Res. Biogeosci. 2009, 114.
-
(2009)
J. Geophys. Res. Biogeosci.
, pp. 114
-
-
Elliott, E.M.1
Kendall, C.2
Boyer, E.W.3
Burns, D.A.4
Lear, G.G.5
Golden, H.E.6
Harlin, K.7
Bytnerowicz, A.8
Butler, T.J.9
Glatz, R.10
-
28
-
-
84883741141
-
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
-
Epifanovsky E., Wormit M., Kuś T., Landau A., Zuev D., Khistyaev K., Manohar P., Kaliman I., Dreuw A., Krylov A.I. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. J. Comput. Chem. 2013, 34:2293-2309.
-
(2013)
J. Comput. Chem.
, vol.34
, pp. 2293-2309
-
-
Epifanovsky, E.1
Wormit, M.2
Kuś, T.3
Landau, A.4
Zuev, D.5
Khistyaev, K.6
Manohar, P.7
Kaliman, I.8
Dreuw, A.9
Krylov, A.I.10
-
29
-
-
84899806634
-
Isotopic composition of passively collected nitrogen dioxide emissions: vehicle, soil and livestock source signatures
-
Felix J.D., Elliott E.M. Isotopic composition of passively collected nitrogen dioxide emissions: vehicle, soil and livestock source signatures. Atmos. Environ. 2014, 92:359-366.
-
(2014)
Atmos. Environ.
, vol.92
, pp. 359-366
-
-
Felix, J.D.1
Elliott, E.M.2
-
30
-
-
84858648126
-
x: influence of emission controls and implications for global emission inventories
-
x: influence of emission controls and implications for global emission inventories. Environ. Sci. Technol. 2012, 46:3528-3535.
-
(2012)
Environ. Sci. Technol.
, vol.46
, pp. 3528-3535
-
-
Felix, J.D.1
Elliott, E.M.2
Shaw, S.L.3
-
33
-
-
0001816397
-
- nitrogen isotope composition in rain collected at Jülich, Germany
-
- nitrogen isotope composition in rain collected at Jülich, Germany. Tellus 1978, 30:83-92.
-
(1978)
Tellus
, vol.30
, pp. 83-92
-
-
Freyer, H.D.1
-
34
-
-
18844473330
-
On the interaction of isotopic exchange processes with photochemical reactions in atmospheric oxides of nitrogen
-
Freyer H.D., Kley D., Volz-Thomas A., Kobel K. On the interaction of isotopic exchange processes with photochemical reactions in atmospheric oxides of nitrogen. J. Geophys. Res. 1993, 98:14791-14796.
-
(1993)
J. Geophys. Res.
, vol.98
, pp. 14791-14796
-
-
Freyer, H.D.1
Kley, D.2
Volz-Thomas, A.3
Kobel, K.4
-
35
-
-
84892646050
-
Nitrogen cycles: past, present, and future
-
Galloway J.N., Dentener F.J., Capone D.G., Boyer E.W., Howarth R.W., Seitzinger S.P., Asner G.P., Cleveland C., Green P., Holland E. Nitrogen cycles: past, present, and future. Biogeochemistry 2004, 70:153-226.
-
(2004)
Biogeochemistry
, vol.70
, pp. 153-226
-
-
Galloway, J.N.1
Dentener, F.J.2
Capone, D.G.3
Boyer, E.W.4
Howarth, R.W.5
Seitzinger, S.P.6
Asner, G.P.7
Cleveland, C.8
Green, P.9
Holland, E.10
-
36
-
-
84899100653
-
Nitrogen isotopes in ice core nitrate linked to anthropogenic atmospheric acidity change
-
Geng L., Alexander B., Cole-Dai J., Steig E.J., Savarino J., Sofen E.D., Schauer A.J. Nitrogen isotopes in ice core nitrate linked to anthropogenic atmospheric acidity change. Proc. Natl. Acad. Sci. 2014, 111:5808-5812.
-
(2014)
Proc. Natl. Acad. Sci.
, vol.111
, pp. 5808-5812
-
-
Geng, L.1
Alexander, B.2
Cole-Dai, J.3
Steig, E.J.4
Savarino, J.5
Sofen, E.D.6
Schauer, A.J.7
-
37
-
-
66749183652
-
Anthropogenic impacts on nitrogen isotopes of ice-core nitrate
-
1288-1288
-
Hastings M.G., Jarvis J.C., Steig E.J. Anthropogenic impacts on nitrogen isotopes of ice-core nitrate. Science 2009, 324. 1288-1288.
-
(2009)
Science
, vol.324
-
-
Hastings, M.G.1
Jarvis, J.C.2
Steig, E.J.3
-
38
-
-
0025679670
-
x from vehicle engines and coal-fired power stations
-
x from vehicle engines and coal-fired power stations. Tellus B 1990, 42:304-307.
-
(1990)
Tellus B
, vol.42
, pp. 304-307
-
-
Heaton, T.H.E.1
-
39
-
-
0012577172
-
Ab initio molecular orbital theory
-
Hehre W.J. Ab initio molecular orbital theory. Acc. Chem. Res. 1976, 9:399-406.
-
(1976)
Acc. Chem. Res.
, vol.9
, pp. 399-406
-
-
Hehre, W.J.1
-
41
-
-
34249725082
-
Experimental vibrational zero-point energies: diatomic molecules
-
Irikura K.K. Experimental vibrational zero-point energies: diatomic molecules. J. Phys. Chem. Ref. Data 2007, 36:389-397.
-
(2007)
J. Phys. Chem. Ref. Data
, vol.36
, pp. 389-397
-
-
Irikura, K.K.1
-
43
-
-
0007098172
-
Isotope enrichment factors for nitrogen-15 in the nitric oxide-nitric acid exchange system
-
Kauder L.N., Taylor T.I., Spindel W. Isotope enrichment factors for nitrogen-15 in the nitric oxide-nitric acid exchange system. J. Chem. Phys. 1959, 31:232-235.
-
(1959)
J. Chem. Phys.
, vol.31
, pp. 232-235
-
-
Kauder, L.N.1
Taylor, T.I.2
Spindel, W.3
-
44
-
-
84961980743
-
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
Klamt A., Schüürmann G. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2:799-805.
-
(1993)
J. Chem. Soc. Perkin Trans.
, vol.2
, pp. 799-805
-
-
Klamt, A.1
Schüürmann, G.2
-
45
-
-
0002412899
-
Atomic treatment of mineral-water surface reactions
-
Lasaga A.C. Atomic treatment of mineral-water surface reactions. Rev. Mineral. Geochem. 1990, 23:17-85.
-
(1990)
Rev. Mineral. Geochem.
, vol.23
, pp. 17-85
-
-
Lasaga, A.C.1
-
47
-
-
0033547327
-
x emissions from ships on tropospheric photochemistry and climate
-
x emissions from ships on tropospheric photochemistry and climate. Nature 1999, 402:167-170.
-
(1999)
Nature
, vol.402
, pp. 167-170
-
-
Lawrence, M.G.1
Crutzen, P.J.2
-
48
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
50
-
-
46549084127
-
Nitrogen isotopic signature of soil-released nitric oxide (NO) after fertilizer application
-
Li D., Wang X. Nitrogen isotopic signature of soil-released nitric oxide (NO) after fertilizer application. Atmos. Environ. 2008, 42:4747-4754.
-
(2008)
Atmos. Environ.
, vol.42
, pp. 4747-4754
-
-
Li, D.1
Wang, X.2
-
51
-
-
1942532839
-
EDF2: a density functional for predicting molecular vibrational frequencies
-
Lin C.Y., George M.W., Gill P.M. EDF2: a density functional for predicting molecular vibrational frequencies. Aust. J. Chem. 2004, 57:365-370.
-
(2004)
Aust. J. Chem.
, vol.57
, pp. 365-370
-
-
Lin, C.Y.1
George, M.W.2
Gill, P.M.3
-
52
-
-
84961986620
-
Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates
-
Liu Y., Tossell J.A. Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates. Geochim. Cosmochim. Acta 2005, 69:3995-4006.
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 3995-4006
-
-
Liu, Y.1
Tossell, J.A.2
-
53
-
-
78650173594
-
On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants
-
Liu Q., Tossell J.A., Liu Y. On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants. Geochim. Cosmochim. Acta 2010, 74:6965-6983.
-
(2010)
Geochim. Cosmochim. Acta
, vol.74
, pp. 6965-6983
-
-
Liu, Q.1
Tossell, J.A.2
Liu, Y.3
-
54
-
-
0020969842
-
Nitrogen oxides in the troposphere: global and regional budgets
-
Logan J.A. Nitrogen oxides in the troposphere: global and regional budgets. J. Geophys. Res. Oceans 1983, 88:10785-10807.
-
(1983)
J. Geophys. Res. Oceans
, vol.88
, pp. 10785-10807
-
-
Logan, J.A.1
-
56
-
-
74149084957
-
Isotopic composition of nitrate in wet and dry atmospheric deposition on Crete in the eastern Mediterranean Sea
-
Mara P., Mihalopoulos N., Gogou A., Daehnke K., Schlarbaum T., Emeis K.-C., Krom M. Isotopic composition of nitrate in wet and dry atmospheric deposition on Crete in the eastern Mediterranean Sea. Glob. Biogeochem. Cycles 2009, 23:GB4002.
-
(2009)
Glob. Biogeochem. Cycles
, vol.23
, pp. GB4002
-
-
Mara, P.1
Mihalopoulos, N.2
Gogou, A.3
Daehnke, K.4
Schlarbaum, T.5
Emeis, K.-C.6
Krom, M.7
-
57
-
-
0036010876
-
Reactive nitrogen and public policies for environmental protection
-
Melillo J.M., Cowling E.B. Reactive nitrogen and public policies for environmental protection. AMBIO J. Hum. Environ. 2002, 31:150-158.
-
(2002)
AMBIO J. Hum. Environ.
, vol.31
, pp. 150-158
-
-
Melillo, J.M.1
Cowling, E.B.2
-
58
-
-
65249148575
-
The role of symmetry in the mass independent isotope effect in ozone
-
Michalski G., Bhattacharya S.K. The role of symmetry in the mass independent isotope effect in ozone. Proc. Natl. Acad. Sci. 2009, 106:5493-5496.
-
(2009)
Proc. Natl. Acad. Sci.
, vol.106
, pp. 5493-5496
-
-
Michalski, G.1
Bhattacharya, S.K.2
-
59
-
-
70450241530
-
Analysis of isotope-effect calculations illustrated with exchange equilibria among oxynitrogen compounds
-
Monse E.U., Spindel W., Stern M.J. Analysis of isotope-effect calculations illustrated with exchange equilibria among oxynitrogen compounds. ACS Adv. Chem. 1969, 89:148-184.
-
(1969)
ACS Adv. Chem.
, vol.89
, pp. 148-184
-
-
Monse, E.U.1
Spindel, W.2
Stern, M.J.3
-
60
-
-
0017643261
-
The isotopic composition of ammonia, nitrogen dioxide and nitrate in the atmosphere
-
Moore H. The isotopic composition of ammonia, nitrogen dioxide and nitrate in the atmosphere. Atmos. Environ. 1967 1977, 11:1239-1243.
-
(1977)
Atmos. Environ. 1967
, vol.11
, pp. 1239-1243
-
-
Moore, H.1
-
61
-
-
33751553699
-
Ab initio self-consistent field study of the vibrational spectra for nitrate radical geometric isomers
-
Morris V.R., Bhatia S.C., Hall J.H. Ab initio self-consistent field study of the vibrational spectra for nitrate radical geometric isomers. J. Phys. Chem. 1990, 94:7414-7418.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 7414-7418
-
-
Morris, V.R.1
Bhatia, S.C.2
Hall, J.H.3
-
62
-
-
0019727359
-
Peroxyacetyl nitrate in long-range transported polluted air
-
Nielsen T., Samuelsson U., Grennfelt P., Thomsen E.L. Peroxyacetyl nitrate in long-range transported polluted air. Nature 1981, 293:553-555.
-
(1981)
Nature
, vol.293
, pp. 553-555
-
-
Nielsen, T.1
Samuelsson, U.2
Grennfelt, P.3
Thomsen, E.L.4
-
63
-
-
0342322945
-
Calculations of reduced partition function ratios of monomeric and dimeric boric acids and borates by the ab initio molecular orbital theory
-
Oi T. Calculations of reduced partition function ratios of monomeric and dimeric boric acids and borates by the ab initio molecular orbital theory. J. Nucl. Sci. Technol. 2000, 37:166-172.
-
(2000)
J. Nucl. Sci. Technol.
, vol.37
, pp. 166-172
-
-
Oi, T.1
-
64
-
-
0035358234
-
Calculations of reduced partition function ratios of hydrated monoborate anion by the ab initio molecular orbital theory
-
Oi T., Yanase S. Calculations of reduced partition function ratios of hydrated monoborate anion by the ab initio molecular orbital theory. J. Nucl. Sci. Technol. 2001, 38:429-432.
-
(2001)
J. Nucl. Sci. Technol.
, vol.38
, pp. 429-432
-
-
Oi, T.1
Yanase, S.2
-
65
-
-
41349084548
-
Ab initio calculations for equilibrium fractionations in multiple sulfur isotope systems
-
Otake T., Lasaga A.C., Ohmoto H. Ab initio calculations for equilibrium fractionations in multiple sulfur isotope systems. Chem. Geol. 2008, 249:357-376.
-
(2008)
Chem. Geol.
, vol.249
, pp. 357-376
-
-
Otake, T.1
Lasaga, A.C.2
Ohmoto, H.3
-
67
-
-
0033862159
-
15N and heavy metal concentrations in mosses
-
15N and heavy metal concentrations in mosses. New Phytol. 2000, 147:317-326.
-
(2000)
New Phytol.
, vol.147
, pp. 317-326
-
-
Pearson, J.1
Wells, D.M.2
Seller, K.J.3
Bennett, A.4
Soares, A.5
Woodall, J.6
Ingrouille, M.J.7
-
69
-
-
0002470474
-
A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope enrichment among gaseous molecules
-
Richet P., Bottinga Y., Janoy M. A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope enrichment among gaseous molecules. Ann. Rev. Earth Planet. Sci. 1977, 5:65-110.
-
(1977)
Ann. Rev. Earth Planet. Sci.
, vol.5
, pp. 65-110
-
-
Richet, P.1
Bottinga, Y.2
Janoy, M.3
-
71
-
-
0000512565
-
Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals
-
Saeh J.C., Stanton J.F. Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals. J. Chem. Phys. 1999, 111:8275-8285.
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 8275-8285
-
-
Saeh, J.C.1
Stanton, J.F.2
-
72
-
-
2142728570
-
Theoretical estimates of equilibrium chromium-isotope fractionations
-
Schauble E., Rossman G.R., Taylor H.P. Theoretical estimates of equilibrium chromium-isotope fractionations. Chem. Geol. 2004, 205:99-114.
-
(2004)
Chem. Geol.
, vol.205
, pp. 99-114
-
-
Schauble, E.1
Rossman, G.R.2
Taylor, H.P.3
-
74
-
-
34447625365
-
Quantum chemical calculations of equilibrium copper (I) isotope fractionations in ore-forming fluids
-
Seo J.H., Lee S.K., Lee I. Quantum chemical calculations of equilibrium copper (I) isotope fractionations in ore-forming fluids. Chem. Geol. 2007, 243:225-237.
-
(2007)
Chem. Geol.
, vol.243
, pp. 225-237
-
-
Seo, J.H.1
Lee, S.K.2
Lee, I.3
-
75
-
-
84919482525
-
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
-
Shao Y., Gan Z., Epifanovsky E., Gilbert A.T.B., Wormit M., Kussmann J., Lange A.W., Behn A., Deng J., Feng X., Ghosh D., Goldey M., Horn P.R., Jacobson L.D., Kaliman I., Khaliullin R.Z., Kuś T., Landau A., Liu J., Proynov E.I., Rhee Y.M., Richard R.M., Rohrdanz M.A., Steele R.P., Sundstrom E.J., Woodcock H.L., Zimmerman P.M., Zuev D., Albrecht B., Alguire E., Austin B., Beran G.J.O., Bernard Y.A., Berquist E., Brandhorst K., Bravaya K.B., Brown S.T., Casanova D., Chang C.-M., Chen Y., Chien S.H., Closser K.D., Crittenden D.L., Diedenhofen M., DiStasio R.A., Do H., Dutoi A.D., Edgar R.G., Fatehi S., Fusti-Molnar L., Ghysels A., Golubeva-Zadorozhnaya A., Gomes J., Hanson-Heine M.W.D., Harbach P.H.P., Hauser A.W., Hohenstein E.G., Holden Z.C., Jagau T.-C., Ji H., Kaduk B., Khistyaev K., Kim J., Kim J., King R.A., Klunzinger P., Kosenkov D., Kowalczyk T., Krauter C.M., Lao K.U., Laurent A.D., Lawler K.V., Levchenko S.V., Lin C.Y., Liu F., Livshits E., Lochan R.C., Luenser A., Manohar P., Manzer S.F., Mao S.-P., Mardirossian N., Marenich A.V., Maurer S.A., Mayhall N.J., Neuscamman E., Oana C.M., Olivares-Amaya R., O'Neill D.P., Parkhill J.A., Perrine T.M., Peverati R., Prociuk A., Rehn D.R., Rosta E., Russ N.J., Sharada S.M., Sharma S., Small D.W., Sodt A., Stein T., Stück D., Su Y.-C., Thom A.J.W., Tsuchimochi T., Vanovschi V., Vogt L., Vydrov O., Wang T., Watson M.A., Wenzel J., White A., Williams C.F., Yang J., Yeganeh S., Yost S.R., You Z.-Q., Zhang I.Y., Zhang X., Zhao Y., Brooks B.R., Chan G.K.L., Chipman D.M., Cramer C.J., Goddard W.A., Gordon M.S., Hehre W.J., Klamt A., Schaefer H.F., Schmidt M.W., Sherrill C.D., Truhlar D.G., Warshel A., Xu X., Aspuru-Guzik A., Baer R., Bell A.T., Besley N.A., Chai J.-D., Dreuw A., Dunietz B.D., Furlani T.R., Gwaltney S.R., Hsu C.-P., Jung Y., Kong J., Lambrecht D.S., Liang W., Ochsenfeld C., Rassolov V.A., Slipchenko L.V., Subotnik J.E., Van Voorhis T., Herbert J.M., Krylov A.I., Gill P.M.W., Head-Gordon M. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Mol. Phys. 2015, 113:184-215.
-
(2015)
Mol. Phys.
, vol.113
, pp. 184-215
-
-
Shao, Y.1
Gan, Z.2
Epifanovsky, E.3
Gilbert, A.T.B.4
Wormit, M.5
Kussmann, J.6
Lange, A.W.7
Behn, A.8
Deng, J.9
Feng, X.10
Ghosh, D.11
Goldey, M.12
Horn, P.R.13
Jacobson, L.D.14
Kaliman, I.15
Khaliullin, R.Z.16
Kuś, T.17
Landau, A.18
Liu, J.19
Proynov, E.I.20
Rhee, Y.M.21
Richard, R.M.22
Rohrdanz, M.A.23
Steele, R.P.24
Sundstrom, E.J.25
Woodcock, H.L.26
Zimmerman, P.M.27
Zuev, D.28
Albrecht, B.29
Alguire, E.30
Austin, B.31
Beran, G.J.O.32
Bernard, Y.A.33
Berquist, E.34
Brandhorst, K.35
Bravaya, K.B.36
Brown, S.T.37
Casanova, D.38
Chang, C.-M.39
Chen, Y.40
Chien, S.H.41
Closser, K.D.42
Crittenden, D.L.43
Diedenhofen, M.44
DiStasio, R.A.45
Do, H.46
Dutoi, A.D.47
Edgar, R.G.48
Fatehi, S.49
Fusti-Molnar, L.50
Ghysels, A.51
Golubeva-Zadorozhnaya, A.52
Gomes, J.53
Hanson-Heine, M.W.D.54
Harbach, P.H.P.55
Hauser, A.W.56
Hohenstein, E.G.57
Holden, Z.C.58
Jagau, T.-C.59
Ji, H.60
Kaduk, B.61
Khistyaev, K.62
Kim, J.63
Kim, J.64
King, R.A.65
Klunzinger, P.66
Kosenkov, D.67
Kowalczyk, T.68
Krauter, C.M.69
Lao, K.U.70
Laurent, A.D.71
Lawler, K.V.72
Levchenko, S.V.73
Lin, C.Y.74
Liu, F.75
Livshits, E.76
Lochan, R.C.77
Luenser, A.78
Manohar, P.79
Manzer, S.F.80
Mao, S.-P.81
Mardirossian, N.82
Marenich, A.V.83
Maurer, S.A.84
Mayhall, N.J.85
Neuscamman, E.86
Oana, C.M.87
Olivares-Amaya, R.88
O'Neill, D.P.89
Parkhill, J.A.90
Perrine, T.M.91
Peverati, R.92
Prociuk, A.93
Rehn, D.R.94
Rosta, E.95
Russ, N.J.96
Sharada, S.M.97
Sharma, S.98
Small, D.W.99
more..
-
76
-
-
0033452279
-
Stratospheric ozone depletion: a review of concepts and history
-
Solomon S. Stratospheric ozone depletion: a review of concepts and history. Rev. Geophys. 1999, 37:275-316.
-
(1999)
Rev. Geophys.
, vol.37
, pp. 275-316
-
-
Solomon, S.1
-
77
-
-
64849090000
-
IPCC, 2007: Climate change 2007: The physical science basis.
-
Contrib. Work. Group Fourth Assess. Rep. Intergov. Panel Clim. Change.
-
Solomon S., Qin D., Manning M., Chen Z., Marquis M., Averyt K. B., Tignor M. and Miller H. L. (2007) IPCC, 2007: Climate change 2007: The physical science basis. Contrib. Work. Group Fourth Assess. Rep. Intergov. Panel Clim. Change.
-
(2007)
-
-
Solomon, S.1
Qin, D.2
Manning, M.3
Chen, Z.4
Marquis, M.5
Averyt K., B.6
Tignor, M.7
Miller H., L.8
-
79
-
-
34047248525
-
3 radical. I. The ground electronic state
-
3 radical. I. The ground electronic state. J. Chem. Phys. 2007, 126:134309.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 134309
-
-
Stanton, J.F.1
-
81
-
-
11744256643
-
Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent
-
Tomasi J., Persico M. Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem. Rev. 1994, 94:2027-2094.
-
(1994)
Chem. Rev.
, vol.94
, pp. 2027-2094
-
-
Tomasi, J.1
Persico, M.2
-
82
-
-
21144440861
-
Calculating the partitioning of the isotopes of Mo between oxidic and sulfidic species in aqueous solution
-
Tossell J.A. Calculating the partitioning of the isotopes of Mo between oxidic and sulfidic species in aqueous solution. Geochim. Cosmochim. Acta 2005, 69:2981-2993.
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 2981-2993
-
-
Tossell, J.A.1
-
83
-
-
84961974166
-
A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity
-
Truong T.N., Stefanovich E.V. A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity. Chem. Phys. Lett. 1995, 240:253-260.
-
(1995)
Chem. Phys. Lett.
, vol.240
, pp. 253-260
-
-
Truong, T.N.1
Stefanovich, E.V.2
-
84
-
-
37049172817
-
The thermodynamic properties of isotopic substances
-
Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. 1947, 7:562-581.
-
(1947)
J. Chem. Soc.
, vol.7
, pp. 562-581
-
-
Urey, H.C.1
-
85
-
-
80054930259
-
Isotope effects in chemistry
-
Van Hook W.A. Isotope effects in chemistry. Nukleonika 2011, 56:217-240.
-
(2011)
Nukleonika
, vol.56
, pp. 217-240
-
-
Van Hook, W.A.1
-
86
-
-
17744364965
-
Nitric acid trihydrate (NAT) in polar stratospheric clouds
-
Voigt C., Schreiner J., Kohlmann A., Zink P., Mauersberger K., Larsen N., Deshler T., Kröger C., Rosen J., Adriani A., et al. Nitric acid trihydrate (NAT) in polar stratospheric clouds. Science 2000, 290:1756-1758.
-
(2000)
Science
, vol.290
, pp. 1756-1758
-
-
Voigt, C.1
Schreiner, J.2
Kohlmann, A.3
Zink, P.4
Mauersberger, K.5
Larsen, N.6
Deshler, T.7
Kröger, C.8
Rosen, J.9
Adriani, A.10
-
88
-
-
0026082226
-
The nitrate radical: physics, chemistry, and the atmosphere
-
Wayne R.P., Barnes I., Biggs P., Burrows J.P., Canosa-Mas C.E., Hjorth J., Le Bras G., Moortgat G.K., Perner D., Poulet G., Restelli G., Sidebottom H. The nitrate radical: physics, chemistry, and the atmosphere. Atmos. Environ. Part Gen. Top. 1991, 25:1-203.
-
(1991)
Atmos. Environ. Part Gen. Top.
, vol.25
, pp. 1-203
-
-
Wayne, R.P.1
Barnes, I.2
Biggs, P.3
Burrows, J.P.4
Canosa-Mas, C.E.5
Hjorth, J.6
Le Bras, G.7
Moortgat, G.K.8
Perner, D.9
Poulet, G.10
Restelli, G.11
Sidebottom, H.12
-
89
-
-
0035131369
-
Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution
-
Yamaji K., Makita Y., Watanabe H., Sonoda A., Kanoh H., Hirotsu T., Ooi K. Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution. J. Phys. Chem. A 2001, 105:602-613.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 602-613
-
-
Yamaji, K.1
Makita, Y.2
Watanabe, H.3
Sonoda, A.4
Kanoh, H.5
Hirotsu, T.6
Ooi, K.7
-
90
-
-
36849118678
-
Fractionation of nitrogen and oxygen isotopes between gaseous NO and liquid NOCl
-
1255-1255
-
Yeatts L.B. Fractionation of nitrogen and oxygen isotopes between gaseous NO and liquid NOCl. J. Chem. Phys. 1958, 28. 1255-1255.
-
(1958)
J. Chem. Phys.
, vol.28
-
-
Yeatts, L.B.1
|