<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE article PUBLIC "-//NLM//DTD Journal Publishing DTD v3.0 20080202//EN" "http://dtd.nlm.nih.gov/publishing/3.0/journalpublishing3.dtd">
<article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" article-type="research-article" dtd-version="3.0" xml:lang="en">
<front>
<journal-meta>
<journal-id journal-id-type="publisher">ACP</journal-id>
<journal-title-group>
<journal-title>Atmospheric Chemistry and Physics</journal-title>
<abbrev-journal-title abbrev-type="publisher">ACP</abbrev-journal-title>
</journal-title-group>
<issn pub-type="epub">1680-7324</issn>
<publisher><publisher-name>Copernicus GmbH</publisher-name>
<publisher-loc>GÃ¶ttingen, Germany</publisher-loc>
</publisher>
</journal-meta>
<article-meta>
<article-id pub-id-type="doi">10.5194/acp-12-225-2012</article-id>
<title-group>
<article-title>From quantum chemical formation free energies to evaporation rates</article-title>
</title-group>
<contrib-group><contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Ortega</surname>
<given-names>I. K.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Kupiainen</surname>
<given-names>O.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>KurtÃ©n</surname>
<given-names>T.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Olenius</surname>
<given-names>T.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Wilkman</surname>
<given-names>O.</given-names>
</name>
<xref ref-type="aff" rid="aff2">
<sup>2</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>McGrath</surname>
<given-names>M. J.</given-names>
</name>
<xref ref-type="aff" rid="aff3">
<sup>3</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>Loukonen</surname>
<given-names>V.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
<contrib contrib-type="author" xlink:type="simple"><name name-style="western"><surname>VehkamÃ¤ki</surname>
<given-names>H.</given-names>
</name>
<xref ref-type="aff" rid="aff1">
<sup>1</sup>
</xref>
</contrib>
</contrib-group><aff id="aff1">
<label>1</label>
<addr-line>Division of Atmospheric Sciences, Department of Physics, P.O. Box 64, 00014 University of Helsinki, Finland</addr-line>
</aff>
<aff id="aff2">
<label>2</label>
<addr-line>Division of Geophysics and Astronomy, Department of Physics, P.O. Box 64, 00014 University of Helsinki, Finland</addr-line>
</aff>
<aff id="aff3">
<label>3</label>
<addr-line>Department of Biophysics, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan</addr-line>
</aff>
<pub-date pub-type="epub">
<day>04</day>
<month>01</month>
<year>2012</year>
</pub-date>
<volume>12</volume>
<issue>1</issue>
<fpage>225</fpage>
<lpage>235</lpage>
<permissions>
<license xlink:type="simple">
<license-p>This is an open-access article ditributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.</license-p>
</license>
</permissions>
<self-uri xlink:href="http://www.atmos-chem-phys.net/12/225/2012/acp-12-225-2012.html">This article is available from http://www.atmos-chem-phys.net/12/225/2012/acp-12-225-2012.html</self-uri>
<self-uri xlink:href="http://www.atmos-chem-phys.net/12/225/2012/acp-12-225-2012.pdf">The full text article is available as a PDF file from http://www.atmos-chem-phys.net/12/225/2012/acp-12-225-2012.pdf</self-uri>
<abstract>
<p>Atmospheric new particle formation is an important source of atmospheric
aerosols. Large efforts have been made during the past few years to identify
which molecules are behind this phenomenon, but the actual birth mechanism
of the particles is not yet well known. Quantum chemical calculations have
proven to be a powerful tool to gain new insights into the very first steps
of particle formation. In the present study we use formation free energies
calculated by quantum chemical methods to estimate the evaporation rates of
species from sulfuric acid clusters containing ammonia or dimethylamine. We
have found that dimethylamine forms much more stable clusters with sulphuric
acid than ammonia does. On the other hand, the existence of a very deep
local minimum for clusters with two sulfuric acid molecules and two
dimethylamine molecules hinders their growth to larger clusters. These
results indicate that other compounds may be needed to make clusters grow to
larger sizes (containing more than three sulfuric acid molecules).</p>
</abstract>
<counts><page-count count="11"/></counts>
</article-meta>
</front>
<body/>
<back>
<ref-list>
<title>References</title>
<ref id="ref1">
<label>1</label><mixed-citation publication-type="other" xlink:type="simple"> Ahlrichs, R., BÃ¤r, M., HÃ¤ser, J., Horn, H., and KÃ¶lmel C.: Electronic structure calculations on workstation computers: the program system TURBOMOLE, Chem. Phys. Lett., 162, 165â€“169, 1989. </mixed-citation>
</ref>
<ref id="ref2">
<label>2</label><mixed-citation publication-type="other" xlink:type="simple"> Baboul, A. G., Curtiss, L. A., Redfern, P. C., and Raghavachari, K.: Gaussian-3 theory using density functional geometries and zero-point energies, J. Chem. Phys., 110, 7650â€“7658, 1999 </mixed-citation>
</ref>
<ref id="ref3">
<label>3</label><mixed-citation publication-type="other" xlink:type="simple"> Baker, M. B. and Peter, T.,: Small-scale cloud processes and climate, Nature, 45, 299â€“230, 2008. </mixed-citation>
</ref>
<ref id="ref4">
<label>4</label><mixed-citation publication-type="other" xlink:type="simple"> Chapman, S. and Cowling, T. G.: The mathematical theory of non-uniform gases, University Press, Cambridge, 1970. </mixed-citation>
</ref>
<ref id="ref5">
<label>5</label><mixed-citation publication-type="other" xlink:type="simple"> Cohen, R. E., Mehl, M. J., and Papaconstantopoulos, D. A.: Tight-binding total energy method for transition and noble-metals, Phys. Rev. B, 50, 14694, 1994. </mixed-citation>
</ref>
<ref id="ref6">
<label>6</label><mixed-citation publication-type="other" xlink:type="simple"> Curtiss, L. A., Redfern, P. C., and Raghavachari, K.: Gaussian-4 theory, J. Chem. Phys., 126, 084108, 2007. </mixed-citation>
</ref>
<ref id="ref7">
<label>7</label><mixed-citation publication-type="other" xlink:type="simple"> Dewar, M. J. S., Zoebisch, E. G., Healy, E. F., and Stewart, J. J. P.: Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model, J. Am. Chem. Soc., 107, 3902â€“3909, 1985. </mixed-citation>
</ref>
<ref id="ref8">
<label>8</label><mixed-citation publication-type="other" xlink:type="simple"> Dunning Jr., T. H., Peterson, K. A., and Wilson, A. K.: Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited, J. Chem. Phys., 114, 9244â€“9253, 2001. </mixed-citation>
</ref>
<ref id="ref9">
<label>9</label><mixed-citation publication-type="other" xlink:type="simple"> Friedlander, S. K.: Smoke, dust and haze, John Wiley &amp; Sons, New York, 1977. </mixed-citation>
</ref>
<ref id="ref10">
<label>10</label><mixed-citation publication-type="other" xlink:type="simple"> Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery Jr., J. A., Peralta, J. E., Ogliaro, F., Bearpark, M., Heyd, J. J., Brothers, E., Kudin, K. N., Staroverov, V. N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J. C., Iyengar, S. S., Tomasi, J., Cossi, M., Rega, N., Millam, J. M., Klene, M., Knox, J. E., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J.,Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Martin, R. L., Morokuma, K., Zakrzewski, V. G., Voth, G. A., Salvador, P., Dannenberg, J. J., Dapprich, S., Daniels, A. D., Farkas, Ã– ., Foresman, J. B., Ortiz, J. V., Cioslowski, J., and Fox, D. J.: Gaussian 09, Revision B01, Gaussian, Inc., Wallingford CT, 2009. </mixed-citation>
</ref>
<ref id="ref11">
<label>11</label><mixed-citation publication-type="other" xlink:type="simple"> Ge, X., Wexler, A. S., and Clegg, S. L.: Atmospheric amines-PartI. A review, Atmos. Environ., 45, 524â€“546, 2011. </mixed-citation>
</ref>
<ref id="ref12">
<label>12</label><mixed-citation publication-type="other" xlink:type="simple"> Ge, X., Wexler, A. S., and Clegg, S. L.: Atmospheric amines-PartII. Thermodynamic properties and gas/particle partitioning, Atmos. Environ., 45, 561â€“577, 2011. </mixed-citation>
</ref>
<ref id="ref13">
<label>13</label><mixed-citation publication-type="other" xlink:type="simple"> HÃ¤ttig, C. and Weigend, F.: CC2 excitation energy calculations on large molecules using the resolution of the identity approximation, J. Chem. Phys., 113, 5154â€“5161, 2000. </mixed-citation>
</ref>
<ref id="ref14">
<label>14</label><mixed-citation publication-type="other" xlink:type="simple"> IPCC, The Intergovernmental Panel on Climate Change: Climate Change 2007: The Physical Science Basis. Cambridge University Press, New York, 2007. </mixed-citation>
</ref>
<ref id="ref15">
<label>15</label><mixed-citation publication-type="other" xlink:type="simple"> Junninen, H., Ehn, M., PetÃ¤jÃ¤, T., LuosujÃ¤rvi, L., Kotiaho, T., Kostiainen, R., Rohner, U., Gonin, M., Fuhrer, K., Kulmala, M., and Worsnop, D. R.: A high-resolution mass spectrometer to measure atmospheric ion composition, Atmos. Meas. Tech., 3, 1039â€“1053, http://dx.doi.org/10.5194/amt-3-1039-2010doi:10.5194/amt-3-1039-2010, 2010. </mixed-citation>
</ref>
<ref id="ref16">
<label>16</label><mixed-citation publication-type="other" xlink:type="simple"> Kazil, J., Stier, P., Zhang, K., Quaas, J., Kinne, S., O’Donnell, D., Rast, S., Esch, M., Ferrachat, S., Lohmann, U., and Feichter, J.: Aerosol nucleation and its role for clouds and Earth’s radiative forcing in the aerosol-climate model ECHAM5-HAM, Atmos. Chem. Phys., 10, 10733â€“10752, http://dx.doi.org/10.5194/acp-10-10733-2010doi:10.5194/acp-10-10733-2010, 2010. </mixed-citation>
</ref>
<ref id="ref17">
<label>17</label><mixed-citation publication-type="other" xlink:type="simple"> Kuang, C., McMurry, P. H., McCormick, A.V., Eisele, F.L.: Dependence of nucleation rates on sulfuric acid vapor concentration in diverse atmospheric locations, J. Geophys. Res., 113, D10209, http://dx.doi.org/10.1029/2007JD009253doi:10.1029/2007JD009253, 2008. </mixed-citation>
</ref>
<ref id="ref18">
<label>18</label><mixed-citation publication-type="other" xlink:type="simple"> Kulmala, M.: Dynamical atmospheric cluster model, Atmos. Res., 98, 201â€“206, 2010. </mixed-citation>
</ref>
<ref id="ref19">
<label>19</label><mixed-citation publication-type="other" xlink:type="simple"> Kulmala, M., VehkamÃ¤ki, H., PetÃ¤jÃ¤, T., Dal Maso, M., Lauri, A., Kerminen V.-M., Birmili, W., and McMurry, P. H.: Formation and growth rates of ultrafine atmospheric particles: a review of observations, J. Aerosol. Sci., 35:143â€“176, 2004. </mixed-citation>
</ref>
<ref id="ref20">
<label>20</label><mixed-citation publication-type="other" xlink:type="simple"> Kulmala, M., Riipinen, I., SipilÃ¤, M., Manninen, H. E., PetÃ¤jÃ¤, T., Junninen, H., Dal Maso, M., Mordas, G., Mirme, A., Vana, M., Hirsikko, A., Laakso, L., Harrison, R.M., Hanson, I., Leung, C., Lehtinen, K. E. J., Kerminen, V.-M.:Toward direct measurement of atmospheric nucleation, Science, 318, 89â€“92, 2007. </mixed-citation>
</ref>
<ref id="ref21">
<label>21</label><mixed-citation publication-type="other" xlink:type="simple"> KurtÃ©n, T., Loukonen, V., VehkamÃ¤ki, H., and Kulmala, M.: Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than 30 ammonia, Atmos. Chem. Phys., 8, 4095â€“4103, http://dx.doi.org/10.5194/acp-8-4095-2008doi:10.5194/acp-8-4095-2008, 2008. </mixed-citation>
</ref>
<ref id="ref22">
<label>22</label><mixed-citation publication-type="other" xlink:type="simple"> KurtÃ©n, T. and VehkamÃ¤ki, H.: Investigating atmospheric sulfuric acid-water-ammonia particle formation using quantum chemistry, Adv. Quantum Chem., 55, 407â€“427, 2008. </mixed-citation>
</ref>
<ref id="ref23">
<label>23</label><mixed-citation publication-type="other" xlink:type="simple"> KurtÃ©n, T.: A Comment on Nadytko et al.: Amines in the Earth&apos;s Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Cluster, Entropy 2011, 13, 554â€“569, Entropy, 13, 912â€“923, 2011. </mixed-citation>
</ref>
<ref id="ref24">
<label>24</label><mixed-citation publication-type="other" xlink:type="simple"> KurtÃ©n, T., Kuang, C. A., Gomez, P., McMurry, P. H., VehkamÃ¤ki, H., Ortega, I. K., Noppel, M., and Kulmala, M.: The role of cluster energy non-accommodation in atmospheric sulfuric acid nucleation, J. Chem. Phys., 132, 024304, http://dx.doi.org/10.1063/1.3291213doi:10.1063/1.3291213, 2010. </mixed-citation>
</ref>
<ref id="ref25">
<label>25</label><mixed-citation publication-type="other" xlink:type="simple"> KurtÃ©n, T., PetÃ¤jÃ¤, T., Smith, J., Ortega, I. K., SipilÃ¤, M., Junninen, H., Ehn, M., VehkamÃ¤ki, H., Mauldin, L., Worsnop, D. R., and Kulmala, M.: The effect of H&lt;sub&gt;2&lt;/sub&gt;SO&lt;sub&gt;4&lt;/sub&gt; â€“ amine clustering on chemical ionization mass spectrometry (CIMS) measurements of gas-phase sulfuric acid, Atmos. Chem. Phys., 11, 3007â€“3019, http://dx.doi.org/10.5194/acp-11-3007-2011doi:10.5194/acp-11-3007-2011, 2011. </mixed-citation>
</ref>
<ref id="ref26">
<label>26</label><mixed-citation publication-type="other" xlink:type="simple"> Loukonen, V., KurtÃ©n, T., Ortega, I. K., VehkamÃ¤ki, H., Padua, A. A. H., Sellegri, K., and Kulmala, M.: Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water â€“ a computational study, Atmos. Chem. Phys., 10, 4961â€“4974, http://dx.doi.org/10.5194/acp-10-4961-2010doi:10.5194/acp-10-4961-2010, 2010. </mixed-citation>
</ref>
<ref id="ref27">
<label>27</label><mixed-citation publication-type="other" xlink:type="simple"> Lovejoy, E. R., Curtius, J., and Froyd, K. D.: Atmospheric ion-induced nucleation of sulfuric acid and water, J. Geophys. Res., 109, D08204, http://dx.doi.org/10.1029/2003JD004460doi:10.1029/2003JD004460, 2004. </mixed-citation>
</ref>
<ref id="ref28">
<label>28</label><mixed-citation publication-type="other" xlink:type="simple"> Lozynski, M., Rusinska-Roszak, D., and Mack, H-G.: Hydrogen bonding and density functional calculations: the B3LYP approach as the shortest way to MP2 results, J. Phys. Chem. A, 102, 2899â€“2903, 1998. </mixed-citation>
</ref>
<ref id="ref29">
<label>29</label><mixed-citation publication-type="other" xlink:type="simple"> McGrath, M. J., Olenius, T., Ortega, I. K., Loukonen, V., Paasonen, P., KurtÃ©n, T., Kulmala, M., and VehkamÃ¤ki, H.: Atmospheric Cluster Dynamics Code: a flexible method for solution of the birth-death equations, Atmos. Chem. Phys. Discuss., 11, 25263â€“25295, http://dx.doi.org/10.5194/acpd-11-25263-2011doi:10.5194/acpd-11-25263-2011, 2011. </mixed-citation>
</ref>
<ref id="ref30">
<label>30</label><mixed-citation publication-type="other" xlink:type="simple"> Merikanto, J., Spracklen, D. V., Mann, G. W., Pickering, S. J., and Carslaw, K. S.: Impact of nucleation on global CCN, Atmos. Chem. Phys., 9, 8601â€“8616, http://dx.doi.org/10.5194/acp-9-8601-2009doi:10.5194/acp-9-8601-2009, 2009. </mixed-citation>
</ref>
<ref id="ref31">
<label>31</label><mixed-citation publication-type="other" xlink:type="simple"> Montgomery, J. A., Frisch, M. J., Ochterski, J. W., Petersson, G. A.: A complete basis set model chemistry. VI. Use of density functional geometries and frequencies, J. Chem. Phys., 110, 2822â€“2827, 1999. </mixed-citation>
</ref>
<ref id="ref32">
<label>32</label><mixed-citation publication-type="other" xlink:type="simple"> Montgomery, J. A., Frisch, M. J., Ochterski, J. W., and Petersson, G. A.: A complete basis set model chemistry. VII, Use of the minimum population localization method, J. Chem. Phys., 112, 6532â€“6542, 2000. </mixed-citation>
</ref>
<ref id="ref33">
<label>33</label><mixed-citation publication-type="other" xlink:type="simple"> 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. Quantum Chem., 55, 449â€“478, 2008. </mixed-citation>
</ref>
<ref id="ref34">
<label>34</label><mixed-citation publication-type="other" xlink:type="simple"> Nadykto, A. B., Yu, F. Q., Jakovleva, M. V., Herb, J., and Xu, Y. S.: Amines in the Earth&apos;s atmosphere: a density functional theory study of the thermochemistry of pre-nucleation clusters, Entropy, 13, 554â€“569, 2011. </mixed-citation>
</ref>
<ref id="ref35">
<label>35</label><mixed-citation publication-type="other" xlink:type="simple"> Nel, A.: Air pollution-related illness: Effects of particles, Science, 308, 804â€“806, 2005. </mixed-citation>
</ref>
<ref id="ref36">
<label>36</label><mixed-citation publication-type="other" xlink:type="simple"> Ortega, I. K., Kurt ´en, T., VehkamÃ¤ki, H., and Kulmala, M.: The role of ammonia in sulfuric acid ion induced nucleation, Atmos. Chem. Phys., 8, 2859â€“2867, http://dx.doi.org/10.5194/acp-8-2859-2008doi:10.5194/acp-8-2859-2008, 2008. </mixed-citation>
</ref>
<ref id="ref37">
<label>37</label><mixed-citation publication-type="other" xlink:type="simple"> PetÃ¤jÃ¤, T., SipilÃ¤, M., Paasonen, P., Nieminen, T., KurtÃ©n, T., Ortega, I. K., Stratmann, S., VehkamÃ¤ki, H., Berndt, T., Kulmala, M.: Experimental observation of strongly bound dimers of sulphuric acid nucleating in the atmosphere, Phys. Rev. Lett., 106, 228302, http://dx.doi.org/10.1103/PhysRevLett.106.228302doi:10.1103/PhysRevLett.106.228302, 2011. </mixed-citation>
</ref>
<ref id="ref38">
<label>38</label><mixed-citation publication-type="other" xlink:type="simple"> Pope, C. A. and Dockery, D. W.: Health effects of fine particulate air pollution: Lines that connect, J. Air &amp; Waste Manage. Assoc., 56, 709â€“742, 2006. </mixed-citation>
</ref>
<ref id="ref39">
<label>39</label><mixed-citation publication-type="other" xlink:type="simple"> Sihto, S.-L., Kulmala, M., Kerminen, V.-M., Dal Maso, M., PetÃ¤jÃ¤ , T., Riipinen, I., Korhonen, H., Arnold, F., Janson, R., Boy, M., Laaksonen, A., and Lehtinen, K. E. J.: Atmospheric sulphuric acid and aerosol formation: implications from atmospheric measurements for nucleation and early growth mechanisms, Atmos. Chem. Phys., 6, 4079â€“4091, http://dx.doi.org/10.5194/acp-6-4079-2006doi:10.5194/acp-6-4079-2006, 2006. </mixed-citation>
</ref>
<ref id="ref40">
<label>40</label><mixed-citation publication-type="other" xlink:type="simple"> SipilÃ¤, M., Berndt, T., PetÃ¤jÃ¤, T., Brus, D., Vanhanen, J., Stratmann, F., Patokoski, J., Mauldin, R. L., HyvÃ¤rinen, A.-P., Lihavainen, H., and Kulmala, M.: The role of sulfuric acid in atmospheric nucleation, Science, 327, 1243â€“1246, 2010. </mixed-citation>
</ref>
<ref id="ref41">
<label>41</label><mixed-citation publication-type="other" xlink:type="simple"> Spracklen, D. V., Carslaw, K. S., Kulmala, M., Kerminen, V.-M., Sihto, S. L., Riipinen, I., Merikanto, J., Mann, G. W., Chipperfield, M. P., Wiedensohler, A., Birmilli, W., and Lihavainen, H.: contribution of particle formation to global cloud condensation nuclei concentrations, Geophys. Res. Lett., 35, L06808, http://dx.doi.org/10.1029/2007GL033038doi:10.1029/2007GL033038, 2008. </mixed-citation>
</ref>
<ref id="ref42">
<label>42</label><mixed-citation publication-type="other" xlink:type="simple"> Stewart, J. J. P.: Optimization of parameters for semiempirical methods.1 Method, J. Comput. Chem., 10, 209â€“220, 1989. </mixed-citation>
</ref>
<ref id="ref43">
<label>43</label><mixed-citation publication-type="other" xlink:type="simple"> Stewart, J. J. P.: Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements, J. Mol. Modeling, 13, 1173â€“1213, 2007. </mixed-citation>
</ref>
<ref id="ref44">
<label>44</label><mixed-citation publication-type="other" xlink:type="simple"> VehkamÃ¤ki, H., McGrath, M. J., KurtÃ©n, T., Julin, J., Lehtinen, K. E. J., and Kulmala, M.: Rethinking the application of the first nucleation theorem to atmospheric particle formation, J. Chem. Phys., in press, 2011. </mixed-citation>
</ref>
</ref-list>
</back>
</article>