-
1
-
-
0003636057
-
-
Academic Press: San Diego.
-
Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Chemistry of the Upper and Lower Atmosphere - Theory, Experiments, and Applications; Academic Press: San Diego, 2000.
-
(2000)
Chemistry of the Upper and Lower Atmosphere - Theory, Experiments, and Applications
-
-
Finlayson-Pitts, B.J.1
Pitts Jr., J.N.2
-
2
-
-
69549126681
-
Are Chlorine Atoms Significant Tropospheric Free Radicals?
-
Ravishankara, A. R. Are Chlorine Atoms Significant Tropospheric Free Radicals? Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 13639-13640
-
(2009)
Proc. Natl. Acad. Sci. U.S.A.
, vol.106
, pp. 13639-13640
-
-
Ravishankara, A.R.1
-
3
-
-
0001347645
-
The Reactivity and Structure of Nitrogen Dioxide
-
Gray, P.; Yoffe, A. D. The Reactivity and Structure of Nitrogen Dioxide Chem. Rev. 1955, 55, 1069-1154
-
(1955)
Chem. Rev.
, vol.55
, pp. 1069-1154
-
-
Gray, P.1
Yoffe, A.D.2
-
4
-
-
0006074972
-
Natural Sources of Gaseous Pollutants in the Atmosphere
-
Altshuller, A. P.; Taft, R. A. Natural Sources of Gaseous Pollutants in the Atmosphere Tellus 1958, 10, 479-492
-
(1958)
Tellus
, vol.10
, pp. 479-492
-
-
Altshuller, A.P.1
Taft, R.A.2
-
5
-
-
0016183367
-
Formation of Nitrosyl Chloride from Salt Particles in Air
-
Schroeder, W. H.; Urone, P. Formation of Nitrosyl Chloride from Salt Particles in Air Environ. Sci. Technol. 1974, 8, 756-758
-
(1974)
Environ. Sci. Technol.
, vol.8
, pp. 756-758
-
-
Schroeder, W.H.1
Urone, P.2
-
6
-
-
0020898219
-
2 with NaCl and Atmospheric Implications of NOCl Formation
-
2 with NaCl and Atmospheric Implications of NOCl Formation Nature 1983, 306, 676-677
-
(1983)
Nature
, vol.306
, pp. 676-677
-
-
Finlayson-Pitts, B.J.1
-
7
-
-
69549134029
-
Chlorine Activation Indoors and Outdoors via Surface-Mediated Reactions of Nitrogen Oxides with Hydrogen Chloride
-
Raff, J. D.; Njegic, B.; Chang, W. L.; Gordon, M. S.; Dabdub, D.; Gerber, R. B.; Finlayson-Pitts, B. J. Chlorine Activation Indoors and Outdoors via Surface-Mediated Reactions of Nitrogen Oxides with Hydrogen Chloride Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 13647-13654
-
(2009)
Proc. Natl. Acad. Sci. U.S.A.
, vol.106
, pp. 13647-13654
-
-
Raff, J.D.1
Njegic, B.2
Chang, W.L.3
Gordon, M.S.4
Dabdub, D.5
Gerber, R.B.6
Finlayson-Pitts, B.J.7
-
9
-
-
0028766439
-
Ab Initio Simulations of Water and Water Ions
-
Tuckerman, M. E.; Laasonen, K.; Sprik, M.; Parrinello, M. Ab Initio Simulations of Water and Water Ions J. Phys.: Condens. Matter 1994, 6, A93-A100
-
(1994)
J. Phys.: Condens. Matter
, vol.6
-
-
Tuckerman, M.E.1
Laasonen, K.2
Sprik, M.3
Parrinello, M.4
-
10
-
-
33646448578
-
First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces
-
Mundy, C. J.; Kuo, I.-F. First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces Chem. Rev. 2006, 106, 1282-1304
-
(2006)
Chem. Rev.
, vol.106
, pp. 1282-1304
-
-
Mundy, C.J.1
Kuo, I.-F.2
-
11
-
-
74949093834
-
Dynamics Simulations of Atmospherically Relevant Molecular Reactions
-
Gerber, R. B.; Sebek, J. Dynamics Simulations of Atmospherically Relevant Molecular Reactions Int. Rev. Phys. Chem. 2009, 28, 207-222
-
(2009)
Int. Rev. Phys. Chem.
, vol.28
, pp. 207-222
-
-
Gerber, R.B.1
Sebek, J.2
-
12
-
-
84870820850
-
-
See, for instance, Topics in Current Chemistry; Springer: New York
-
See, for instance, Multiscale Molecular Methods in Applied Chemistry, Kirchner, B.; Vrabec, J. Eds.; Topics in Current Chemistry; Springer: New York, 2012; Vol. 307.
-
(2012)
Multiscale Molecular Methods in Applied Chemistry
, vol.307
-
-
Kirchner, B.1
Vrabec, J.2
-
13
-
-
34249092919
-
Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations
-
Swanson, J. M. J.; Maupin, C. M.; Chen, H.; Petersen, M. K.; Xu, J.; Wu, J.; Voth, G. A. Proton Solvation and Transport in Aqueous and Biomolecular Systems: Insights from Computer Simulations J. Phys. Chem. B 2007, 111, 4300-4314
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 4300-4314
-
-
Swanson, J.M.J.1
Maupin, C.M.2
Chen, H.3
Petersen, M.K.4
Xu, J.5
Wu, J.6
Voth, G.A.7
-
15
-
-
69349097381
-
4 in Contact with Water: Mechanism, Time Scales, and Atmospheric Implications
-
4 in Contact with Water: Mechanism, Time Scales, and Atmospheric Implications J. Am. Chem. Soc. 2009, 131, 12180-12185
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 12180-12185
-
-
Miller, Y.1
Finlayson-Pitts, B.J.2
Gerber, R.B.3
-
17
-
-
84860521059
-
2O: An Important Source of Atmospheric Hydroxyl Radical?
-
2O: An Important Source of Atmospheric Hydroxyl Radical? J. Phys. Chem. Lett. 2012, 3, 1147-1153
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 1147-1153
-
-
Luo, G.1
Chen, X.2
-
18
-
-
77950506918
-
Catalytic Role for Water in the Atmospheric Production of ClNO
-
Njegic, B.; Raff, J. D.; Finlayson-Pitts, B. J.; Gordon, M. S.; Gerber, R. B. Catalytic Role for Water in the Atmospheric Production of ClNO J. Phys. Chem. A 2010, 114, 4609-4618
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 4609-4618
-
-
Njegic, B.1
Raff, J.D.2
Finlayson-Pitts, B.J.3
Gordon, M.S.4
Gerber, R.B.5
-
19
-
-
0038309667
-
Density Functional Study of Nitrogen Oxides
-
Stirling, A.; Papai, I.; Mink, J. Density Functional Study of Nitrogen Oxides J. Phys. Chem. 1993, 100, 2910-2923
-
(1993)
J. Phys. Chem.
, vol.100
, pp. 2910-2923
-
-
Stirling, A.1
Papai, I.2
Mink, J.3
-
21
-
-
0000571819
-
The Weakly Bound Dinitrogen Tetroxide Molecule: High Level Single Reference Wavefunctions Are Good Enough
-
Wesolowski, S. S.; Fermann, J. T.; Crawford, T. D.; Schaefer, H. F. The Weakly Bound Dinitrogen Tetroxide Molecule: High Level Single Reference Wavefunctions Are Good Enough J. Chem. Phys. 1997, 106, 7178-7184
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 7178-7184
-
-
Wesolowski, S.S.1
Fermann, J.T.2
Crawford, T.D.3
Schaefer, H.F.4
-
23
-
-
0037077680
-
Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An Inorganic Cope Rearrangement Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen
-
Olson, L. P.; Kuwata, K. T.; Bartberger, M. D.; Houk, K. N. Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An Inorganic Cope Rearrangement Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen J. Am. Chem. Soc. 2002, 124, 9469-9475
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 9469-9475
-
-
Olson, L.P.1
Kuwata, K.T.2
Bartberger, M.D.3
Houk, K.N.4
-
26
-
-
33846893194
-
The Asymmetric Dimerization of Nitrogen Dioxide
-
Pimentel, A. S.; Lima, F. C. A.; da Silva, A. B. F. The Asymmetric Dimerization of Nitrogen Dioxide Chem. Phys. Lett. 2007, 436, 47-50
-
(2007)
Chem. Phys. Lett.
, vol.436
, pp. 47-50
-
-
Pimentel, A.S.1
Lima, F.C.A.2
Da Silva, A.B.F.3
-
28
-
-
36549028690
-
4)
-
4) J. Chem. Phys. 2007, 127, 204502-1-204502-6
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 2045021-2045026
-
-
Li, Y.1
-
29
-
-
46449112300
-
Quantum-Chemical Evidence for the Possible Existence of a New Isomer of Dinitrogen Tetraoxide
-
Zakharov, I. I.; Kolbasin, A. I.; Zakharova, O. I.; Kravchenko, I. V.; Dyshlovoi, V. I. Quantum-Chemical Evidence for the Possible Existence of a New Isomer of Dinitrogen Tetraoxide Theor. Exp. Chem. 2008, 44, 26-31
-
(2008)
Theor. Exp. Chem.
, vol.44
, pp. 26-31
-
-
Zakharov, I.I.1
Kolbasin, A.I.2
Zakharova, O.I.3
Kravchenko, I.V.4
Dyshlovoi, V.I.5
-
33
-
-
15344345714
-
QUICKSTEP: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach
-
VandeVondele, J.; Krack, M.; Mohammed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach J. Comp. Phys. Commun. 2005, 167, 103-128
-
(2005)
J. Comp. Phys. Commun.
, vol.167
, pp. 103-128
-
-
Vandevondele, J.1
Krack, M.2
Mohammed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
34
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
35
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
36
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
37
-
-
0345491105
-
Development of the Colle-Salvetti Correlation Energy Formula into a Functional of the Electron Density
-
Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
38
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
39
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104-1-154104-19
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 1541041-15410419
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
40
-
-
0000160164
-
Separable Dual-Space Gaussian Pseudopotentials
-
Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
41
-
-
80155147748
-
Van der Waals Effects in Ab Initio Water at Ambient and Supercritical Conditions
-
Jonchiere, R.; Seitsonen, A. P.; Ferlat, G.; Saitta, M.; Vuilleumier, R. Van der Waals Effects in Ab Initio Water at Ambient and Supercritical Conditions J. Chem. Phys. 2011, 135, 154503-1-154503-10
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 1545031-15450310
-
-
Jonchiere, R.1
Seitsonen, A.P.2
Ferlat, G.3
Saitta, M.4
Vuilleumier, R.5
-
42
-
-
0009485123
-
A Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations in Clusters
-
Martyna, G. J.; Tuckerman, M. E. A Reciprocal Space Based Method for Treating Long Range Interactions in Ab Initio and Force-Field Based Calculations in Clusters J. Chem. Phys. 1999, 110, 2810-2821
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 2810-2821
-
-
Martyna, G.J.1
Tuckerman, M.E.2
-
43
-
-
84862297833
-
Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions
-
Hammerich, A. D.; Buch, V. Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions J. Phys. Chem. A 2012, 116, 5637-5652
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 5637-5652
-
-
Hammerich, A.D.1
Buch, V.2
-
44
-
-
36149009855
-
The Structure of Electronic Excitation Levels in Insulating Crystals
-
Wannier, G. H. The Structure of Electronic Excitation Levels in Insulating Crystals Phys. Rev. 1937, 52, 191-197
-
(1937)
Phys. Rev.
, vol.52
, pp. 191-197
-
-
Wannier, G.H.1
-
45
-
-
4243690324
-
Maximally Localized Generalized Wannier Functions for Composite Energy Bands
-
Nicola Marzari, N.; Vanderbilt, D. Maximally Localized Generalized Wannier Functions for Composite Energy Bands Phys. Rev. B 1997, 56, 12847-12865
-
(1997)
Phys. Rev. B
, vol.56
, pp. 12847-12865
-
-
Nicola Marzari, N.1
Vanderbilt, D.2
-
46
-
-
33646387717
-
Specific Ion Effects at the Air/Water Interface
-
Jungwirth, P.; Tobias, D. J. Specific Ion Effects at the Air/Water Interface Chem. Rev. 2006, 106, 1259-1281
-
(2006)
Chem. Rev.
, vol.106
, pp. 1259-1281
-
-
Jungwirth, P.1
Tobias, D.J.2
-
47
-
-
79955556311
-
Atomistic Simulation of Ion Solvation in Water Explains Surface Preference of Halides
-
Caleman, C.; Hub, J. S.; van Maaren, P. J.; van der Spoel, D. Atomistic Simulation of Ion Solvation in Water Explains Surface Preference of Halides Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6838-6842
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 6838-6842
-
-
Caleman, C.1
Hub, J.S.2
Van Maaren, P.J.3
Van Der Spoel, D.4
-
48
-
-
65349155755
-
High Levels of Nitryl Chloride in the Polluted Subtropical Marine Boundary Layer
-
Osthoff, H. D.; Roberts, J. M.; Ravishankara, A. R.; Williams, E. J.; Lerner, B. M.; Sommariva, R.; Bates, T. S.; Coffman, D.; Quinn, P. K.; Dibb, J. E. High Levels of Nitryl Chloride in the Polluted Subtropical Marine Boundary Layer Nat. Geosci. 2008, 1, 324-328
-
(2008)
Nat. Geosci.
, vol.1
, pp. 324-328
-
-
Osthoff, H.D.1
Roberts, J.M.2
Ravishankara, A.R.3
Williams, E.J.4
Lerner, B.M.5
Sommariva, R.6
Bates, T.S.7
Coffman, D.8
Quinn, P.K.9
Dibb, J.E.10
-
49
-
-
77949394548
-
A Large Atomic Chlorine Source Inferred from Mid-continental Reactive Nitrogen Chemistry
-
Thornton, J. A.; Kercher, J. P.; Riedel, T. P.; Wagner, N. L.; Cozic, J.; Holloway, J. S.; Dubé, W. P.; Wolfe, G. M.; Quinn, P. K.; Middlebrook, A. M. A Large Atomic Chlorine Source Inferred from Mid-continental Reactive Nitrogen Chemistry Nature 2010, 464, 271-274
-
(2010)
Nature
, vol.464
, pp. 271-274
-
-
Thornton, J.A.1
Kercher, J.P.2
Riedel, T.P.3
Wagner, N.L.4
Cozic, J.5
Holloway, J.S.6
Dubé, W.P.7
Wolfe, G.M.8
Quinn, P.K.9
Middlebrook, A.M.10
|