Articles | Volume 7, issue 10
https://doi.org/10.5194/acp-7-2765-2007
© Author(s) 2007. This work is licensed under
the Creative Commons Attribution-NonCommercial-ShareAlike 2.5 License.
the Creative Commons Attribution-NonCommercial-ShareAlike 2.5 License.
https://doi.org/10.5194/acp-7-2765-2007
© Author(s) 2007. This work is licensed under
the Creative Commons Attribution-NonCommercial-ShareAlike 2.5 License.
the Creative Commons Attribution-NonCommercial-ShareAlike 2.5 License.
25 May 2007
Estimating the NH3:H2SO4 ratio of nucleating clusters in atmospheric conditions using quantum chemical methods
T. Kurtén
Division of Atmospheric Sciences, Department of Physical Sciences, P.O. Box 64, FI-00014 University of Helsinki, Finland
L. Torpo
Division of Atmospheric Sciences, Department of Physical Sciences, P.O. Box 64, FI-00014 University of Helsinki, Finland
M. R. Sundberg
Laboratory of Inorganic Chemistry, Department of Chemistry, P.O. Box 55, FI-00014 University of Helsinki, Finland
V.-M. Kerminen
Finnish Meteorological Institute, Air Quality Research, Sahaajankatu 20 E, FI-00880 Helsinki, Finland
H. Vehkamäki
Division of Atmospheric Sciences, Department of Physical Sciences, P.O. Box 64, FI-00014 University of Helsinki, Finland
M. Kulmala
Division of Atmospheric Sciences, Department of Physical Sciences, P.O. Box 64, FI-00014 University of Helsinki, Finland
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Cited
57 citations as recorded by crossref.
- Vibrational Spectra and Fragmentation Pathways of Size-Selected, D2-Tagged Ammonium/Methylammonium Bisulfate Clusters C. Johnson & M. Johnson
- Assessment of binding energies of atmospherically relevant clusters J. Elm et al.
- Acid–Base Clusters during Atmospheric New Particle Formation in Urban Beijing R. Yin et al.
- Strong Hydrogen Bonded Molecular Interactions between Atmospheric Diamines and Sulfuric Acid J. Elm et al.
- Effects of Global and Local Anharmonicities on the Thermodynamic Properties of Sulfuric Acid Monohydrate L. Partanen et al.
- Clusteromics III: Acid Synergy in Sulfuric Acid–Methanesulfonic Acid–Base Cluster Formation J. Elm
- Modeling the Binding Free Energy of Large Atmospheric Sulfuric Acid–Ammonia Clusters M. Engsvang & J. Elm
- Reaction of Stabilized Criegee Intermediates from Ozonolysis of Limonene with Sulfur Dioxide: Ab Initio and DFT Study L. Jiang et al.
- Evaluation of Different Capture Solutions for Ammonia Recovery in Suspended Gas Permeable Membrane Systems M. Soto-Herranz et al.
- Structure and Energetics of Nanometer Size Clusters of Sulfuric Acid with Ammonia and Dimethylamine J. DePalma et al.
- Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors J. Zhao et al.
- Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia T. Kurtén et al.
- Phosphoric acid – a potentially elusive participant in atmospheric new particle formation J. Elm et al.
- Significance of Ammonia in Growth of Atmospheric Nanoclusters L. Torpo et al.
- Theoretical study of CH3SO3−Na+⋅[H2O]n clusters: Implications for sea-salt methanesulfonate aerosols H. Hernández-Soto et al.
- Quantum chemical studies on peroxodisulfuric acid–sulfuric acid–water clusters M. Toivola et al.
- Tri-Base Synergy in Sulfuric Acid-Base Clusters H. Xie & J. Elm
- Nucleation and Growth of Nanoparticles in the Atmosphere R. Zhang et al.
- X-ray induced fragmentation of size-selected salt cluster-ions stored in an ion trap M. Ryding et al.
- On the composition of ammonia–sulfuric-acid ion clusters during aerosol particle formation S. Schobesberger et al.
- An Atmospheric Cluster Database Consisting of Sulfuric Acid, Bases, Organics, and Water J. Elm
- Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation B. Temelso et al.
- Clusteromics V: Organic Enhanced Atmospheric Cluster Formation D. Ayoubi et al.
- Effect of Conformers on Free Energies of Atmospheric Complexes L. Partanen et al.
- Aerosol size distribution modeling with the Community Multiscale Air Quality modeling system in the Pacific Northwest: 2. Parameterizations for ternary nucleation and nucleation mode processes R. Elleman & D. Covert
- Bond Energies and Structures of Ammonia–Sulfuric Acid Positive Cluster Ions K. Froyd & E. Lovejoy
- Base synergy in freshly nucleated particles G. Hasan et al.
- Modeling the formation and growth of atmospheric molecular clusters: A review J. Elm et al.
- New particle formation and its effect on cloud condensation nuclei abundance in the summer Arctic: a case study in the Fram Strait and Barents Sea S. Kecorius et al.
- A density functional theory study on the superacidity of sulfuric, fluorosulfuric, and triflic acid derivatives with two cyclopentadiene rings: ion pairs formation in the gas phase Y. Valadbeigi & R. Vianello
- The sign preference in sulfuric acid nucleation T. Kurtén et al.
- Theoretical Investigation of Interaction of Dicarboxylic Acids with Common Aerosol Nucleation Precursors W. Xu & R. Zhang
- Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4 W. Liu et al.
- Bidirectional Interaction of Alanine with Sulfuric Acid in the Presence of Water and the Atmospheric Implication C. Wang et al.
- Ammonia in positively charged pre-nucleation clusters: a quantum-chemical study and atmospheric implications A. Nadykto et al.
- Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases J. Elm et al.
- Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation H. Cao et al.
- Clusteromics IV: The Role of Nitric Acid in Atmospheric Cluster Formation Y. Knattrup & J. Elm
- The role of ammonia in sulfuric acid ion induced nucleation I. Ortega et al.
- Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters J. Elm et al.
- Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study V. Loukonen et al.
- Computational Study of the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Itself and Sulfuric Acid J. Elm et al.
- Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid M. Engsvang et al.
- Coupled Cluster Evaluation of the Stability of Atmospheric Acid–Base Clusters with up to 10 Molecules N. Myllys et al.
- Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical J. Elm et al.
- Sign preference in ion-induced nucleation: Contributions to the free energy barrier S. Keasler et al.
- Formation and Growth of Molecular Clusters Containing Sulfuric Acid, Water, Ammonia, and Dimethylamine J. DePalma et al.
- Theoretical Studies on Reactions of OH with H2SO4…NH3 Complex and NH2 with H2SO4 in the Presence of Water B. Long et al.
- Analysis of ammonium bisulfate/sulfate generation and deposition characteristics as the by-product of SCR in coal-fired flue gas M. Qing et al.
- Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems Y. Knattrup et al.
- What controls the observed size-dependency of the growth rates of sub-10 nm atmospheric particles? J. Kontkanen et al.
- A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia N. Chon et al.
- Interaction of Glycine with Common Atmospheric Nucleation Precursors J. Elm et al.
- Stabilization of sulfuric acid dimers by ammonia, methylamine, dimethylamine, and trimethylamine C. Jen et al.
- Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters J. Elm & K. Kristensen
- Hydration of the methanesulfonate–ammonia/amine complex and its atmospheric implications S. Miao et al.
- Theoretical Phase Resolved Ammonia–Ammonium Nitrogen Equilibrium Isotope Exchange Fractionations: Applications for Tracking Atmospheric Ammonia Gas-to-Particle Conversion W. Walters et al.
57 citations as recorded by crossref.
- Vibrational Spectra and Fragmentation Pathways of Size-Selected, D2-Tagged Ammonium/Methylammonium Bisulfate Clusters C. Johnson & M. Johnson
- Assessment of binding energies of atmospherically relevant clusters J. Elm et al.
- Acid–Base Clusters during Atmospheric New Particle Formation in Urban Beijing R. Yin et al.
- Strong Hydrogen Bonded Molecular Interactions between Atmospheric Diamines and Sulfuric Acid J. Elm et al.
- Effects of Global and Local Anharmonicities on the Thermodynamic Properties of Sulfuric Acid Monohydrate L. Partanen et al.
- Clusteromics III: Acid Synergy in Sulfuric Acid–Methanesulfonic Acid–Base Cluster Formation J. Elm
- Modeling the Binding Free Energy of Large Atmospheric Sulfuric Acid–Ammonia Clusters M. Engsvang & J. Elm
- Reaction of Stabilized Criegee Intermediates from Ozonolysis of Limonene with Sulfur Dioxide: Ab Initio and DFT Study L. Jiang et al.
- Evaluation of Different Capture Solutions for Ammonia Recovery in Suspended Gas Permeable Membrane Systems M. Soto-Herranz et al.
- Structure and Energetics of Nanometer Size Clusters of Sulfuric Acid with Ammonia and Dimethylamine J. DePalma et al.
- Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors J. Zhao et al.
- Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia T. Kurtén et al.
- Phosphoric acid – a potentially elusive participant in atmospheric new particle formation J. Elm et al.
- Significance of Ammonia in Growth of Atmospheric Nanoclusters L. Torpo et al.
- Theoretical study of CH3SO3−Na+⋅[H2O]n clusters: Implications for sea-salt methanesulfonate aerosols H. Hernández-Soto et al.
- Quantum chemical studies on peroxodisulfuric acid–sulfuric acid–water clusters M. Toivola et al.
- Tri-Base Synergy in Sulfuric Acid-Base Clusters H. Xie & J. Elm
- Nucleation and Growth of Nanoparticles in the Atmosphere R. Zhang et al.
- X-ray induced fragmentation of size-selected salt cluster-ions stored in an ion trap M. Ryding et al.
- On the composition of ammonia–sulfuric-acid ion clusters during aerosol particle formation S. Schobesberger et al.
- An Atmospheric Cluster Database Consisting of Sulfuric Acid, Bases, Organics, and Water J. Elm
- Effect of Mixing Ammonia and Alkylamines on Sulfate Aerosol Formation B. Temelso et al.
- Clusteromics V: Organic Enhanced Atmospheric Cluster Formation D. Ayoubi et al.
- Effect of Conformers on Free Energies of Atmospheric Complexes L. Partanen et al.
- Aerosol size distribution modeling with the Community Multiscale Air Quality modeling system in the Pacific Northwest: 2. Parameterizations for ternary nucleation and nucleation mode processes R. Elleman & D. Covert
- Bond Energies and Structures of Ammonia–Sulfuric Acid Positive Cluster Ions K. Froyd & E. Lovejoy
- Base synergy in freshly nucleated particles G. Hasan et al.
- Modeling the formation and growth of atmospheric molecular clusters: A review J. Elm et al.
- New particle formation and its effect on cloud condensation nuclei abundance in the summer Arctic: a case study in the Fram Strait and Barents Sea S. Kecorius et al.
- A density functional theory study on the superacidity of sulfuric, fluorosulfuric, and triflic acid derivatives with two cyclopentadiene rings: ion pairs formation in the gas phase Y. Valadbeigi & R. Vianello
- The sign preference in sulfuric acid nucleation T. Kurtén et al.
- Theoretical Investigation of Interaction of Dicarboxylic Acids with Common Aerosol Nucleation Precursors W. Xu & R. Zhang
- Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH4)2SO4 W. Liu et al.
- Bidirectional Interaction of Alanine with Sulfuric Acid in the Presence of Water and the Atmospheric Implication C. Wang et al.
- Ammonia in positively charged pre-nucleation clusters: a quantum-chemical study and atmospheric implications A. Nadykto et al.
- Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases J. Elm et al.
- Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation H. Cao et al.
- Clusteromics IV: The Role of Nitric Acid in Atmospheric Cluster Formation Y. Knattrup & J. Elm
- The role of ammonia in sulfuric acid ion induced nucleation I. Ortega et al.
- Computational study of the Rayleigh light scattering properties of atmospheric pre-nucleation clusters J. Elm et al.
- Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study V. Loukonen et al.
- Computational Study of the Clustering of a Cyclohexene Autoxidation Product C6H8O7 with Itself and Sulfuric Acid J. Elm et al.
- Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid M. Engsvang et al.
- Coupled Cluster Evaluation of the Stability of Atmospheric Acid–Base Clusters with up to 10 Molecules N. Myllys et al.
- Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical J. Elm et al.
- Sign preference in ion-induced nucleation: Contributions to the free energy barrier S. Keasler et al.
- Formation and Growth of Molecular Clusters Containing Sulfuric Acid, Water, Ammonia, and Dimethylamine J. DePalma et al.
- Theoretical Studies on Reactions of OH with H2SO4…NH3 Complex and NH2 with H2SO4 in the Presence of Water B. Long et al.
- Analysis of ammonium bisulfate/sulfate generation and deposition characteristics as the by-product of SCR in coal-fired flue gas M. Qing et al.
- Reparameterization of GFN1-xTB for atmospheric molecular clusters: applications to multi-acid–multi-base systems Y. Knattrup et al.
- What controls the observed size-dependency of the growth rates of sub-10 nm atmospheric particles? J. Kontkanen et al.
- A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia N. Chon et al.
- Interaction of Glycine with Common Atmospheric Nucleation Precursors J. Elm et al.
- Stabilization of sulfuric acid dimers by ammonia, methylamine, dimethylamine, and trimethylamine C. Jen et al.
- Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters J. Elm & K. Kristensen
- Hydration of the methanesulfonate–ammonia/amine complex and its atmospheric implications S. Miao et al.
- Theoretical Phase Resolved Ammonia–Ammonium Nitrogen Equilibrium Isotope Exchange Fractionations: Applications for Tracking Atmospheric Ammonia Gas-to-Particle Conversion W. Walters et al.
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