A density functional theory study of the molecular interactions between a series of amides and sulfuric acid.

[1]  Qingzhu Zhang,et al.  A density functional theory study of aldehydes and their atmospheric products participating in nucleation. , 2018, Physical chemistry chemical physics : PCCP.

[2]  J. Elm.  Elucidating the Limiting Steps in Sulfuric Acid-Base New Particle Formation. , 2017, The journal of physical chemistry. A.

[3]  Maofa Ge,et al.  A molecular-scale study on the role of lactic acid in new particle formation: Influence of relative humidity and temperature , 2017 .

[4]  Jianmin Chen,et al.  Uptake of Gaseous Alkylamides by Suspended Sulfuric Acid Particles: Formation of Ammonium/Aminium Salts. , 2017, Environmental science & technology.

[5]  H. Vehkamäki,et al.  Diamines Can Initiate New Particle Formation in the Atmosphere. , 2017, The journal of physical chemistry. A.

[6]  M. Kulmala,et al.  Atmospheric Fate of Monoethanolamine: Enhancing New Particle Formation of Sulfuric Acid as an Important Removal Process. , 2017, Environmental science & technology.

[7]  Jucai Yang,et al.  Study on Structure and Property of Lutetium Introduced Silicon Clusters LuSin (n = 3–10) and Their Anions with Density Functional Theory , 2017, Journal of Cluster Science.

[8]  M. Valiev,et al.  Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance. , 2017, Physical chemistry chemical physics : PCCP.

[9]  Shanshan Tang,et al.  Hydrogen Bonding Interaction between Atmospheric Gaseous Amides and Methanol , 2016, International journal of molecular sciences.

[10]  A. Ding,et al.  Detection of atmospheric gaseous amines and amides by a high-resolution time-of-flight chemical ionization mass spectrometer with protonated ethanol reagent ions , 2016 .

[11]  A. Malloum,et al.  Structures and spectroscopy of protonated ammonia clusters at different temperatures. , 2016, Physical chemistry chemical physics : PCCP.

[12]  Weixiong Zhao,et al.  Theoretical Studies on Mechanism and Rate Constant of Gas Phase Hydrolysis of Glyoxal Catalyzed by Sulfuric Acid , 2016 .

[13]  X. Kuang,et al.  Dielectric properties of pyridine–ethanol mixtures: density functional theory and experiments , 2016 .

[14]  H. Vehkamäki,et al.  Computational Study on the Effect of Hydration on New Particle Formation in the Sulfuric Acid/Ammonia and Sulfuric Acid/Dimethylamine Systems. , 2016, The journal of physical chemistry. A.

[15]  Jun Zhang,et al.  ABCluster: the artificial bee colony algorithm for cluster global optimization. , 2015, Physical chemistry chemical physics : PCCP.

[16]  J. Murphy,et al.  Experimental and theoretical understanding of the gas phase oxidation of atmospheric amides with OH radicals: kinetics, products, and mechanisms. , 2015, The journal of physical chemistry. A.

[17]  Yisheng Xu,et al.  Estimating the Lower Limit of the Impact of Amines on Nucleation in the Earth's Atmosphere , 2015, Entropy.

[18]  D. R. Hanson,et al.  Sulfuric acid nucleation: An experimental study of the effect of seven bases , 2015 .

[19]  Wei Xu,et al.  Effect of surface free energies on the heterogeneous nucleation of water droplet: a molecular dynamics simulation approach. , 2015, The Journal of chemical physics.

[20]  J. Seinfeld,et al.  Neutral molecular cluster formation of sulfuric acid–dimethylamine observed in real time under atmospheric conditions , 2014, Proceedings of the National Academy of Sciences.

[21]  F. Yu,et al.  Enhancement in the production of nucleating clusters due to dimethylamine and large uncertainties in the thermochemistry of amine-enhanced nucleation , 2014 .

[22]  D. Doren,et al.  Formation and growth of molecular clusters containing sulfuric acid, water, ammonia, and dimethylamine. , 2014, The journal of physical chemistry. A.

[23]  J. A. Navarro,et al.  Hydration of atmospherically relevant molecular clusters: computational chemistry and classical thermodynamics. , 2014, The journal of physical chemistry. A.

[24]  J. Seinfeld,et al.  Molecular understanding of sulphuric acid–amine particle nucleation in the atmosphere , 2013, Nature.

[25]  H. Vehkamäki,et al.  Free energy barrier in the growth of sulfuric acid-ammonia and sulfuric acid-dimethylamine clusters. , 2013, The Journal of chemical physics.

[26]  T. Petäjä,et al.  Enhancement of atmospheric H 2 SO 4 / H 2 O nucleation: organic oxidation products versus amines , 2013 .

[27]  I. Riipinen,et al.  Direct Observations of Atmospheric Aerosol Nucleation , 2013, Science.

[28]  M. Nsangou,et al.  Solvation Energies of the Proton in Methanol. , 2013, Journal of chemical theory and computation.

[29]  H. Herrmann,et al.  Atmospheric chemistry and environmental impact of the use of amines in carbon capture and storage (CCS). , 2012, Chemical Society reviews.

[30]  Douglas R. Worsnop,et al.  The contribution of organics to atmospheric nanoparticle growth , 2012 .

[31]  Renyi Zhang,et al.  Theoretical investigation of interaction of dicarboxylic acids with common aerosol nucleation precursors. , 2012, The journal of physical chemistry. A.

[32]  Min Hu,et al.  Nucleation and growth of nanoparticles in the atmosphere. , 2012, Chemical reviews.

[33]  K. Lehtinen,et al.  Rethinking the application of the first nucleation theorem to particle formation. , 2012, The Journal of chemical physics.

[34]  M. McGrath,et al.  From quantum chemical formation free energies to evaporation rates , 2011 .

[35]  M. Kulmala,et al.  Atmospheric Cluster Dynamics Code: a flexible method for solution of the birth-death equations , 2011 .

[36]  Jorge Lima,et al.  Role of sulphuric acid, ammonia and galactic cosmic rays in atmospheric aerosol nucleation , 2011, Nature.

[37]  M. Johnston,et al.  Nanoparticle Chemical Composition During New Particle Formation , 2011 .

[38]  Yisheng Xu,et al.  Amines in the Earth's Atmosphere: A Density Functional Theory Study of the Thermochemistry of Pre-Nucleation Clusters , 2011, Entropy.

[39]  Renyi Zhang,et al.  Getting to the Critical Nucleus of Aerosol Formation , 2010, Science.

[40]  K. Sellegri,et al.  Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study , 2010 .

[41]  T. Petäjä,et al.  The Role of Sulfuric Acid in Atmospheric Nucleation , 2010, Science.

[42]  Fangqun Yu,et al.  Ion‐mediated nucleation in the atmosphere: Key controlling parameters, implications, and look‐up table , 2010 .

[43]  R. Harrison,et al.  Analysis of Organic Nitrogen Compounds in Urban Aerosol Samples Using GCxGC-TOF/MS , 2010 .

[44]  Mikael Ehn,et al.  Observations of aminium salts in atmospheric nanoparticles and possible climatic implications , 2010, Proceedings of the National Academy of Sciences.

[45]  Hanna Vehkamäki,et al.  Amines are likely to enhance neutral and ion-induced sulfuric acid-water nucleation in the atmosphere more effectively than ammonia , 2008 .

[46]  D. Cocker,et al.  Secondary organic aerosol formation from primary aliphatic amines with NO 3 radical , 2008 .

[47]  J. Zielkiewicz,et al.  Hydration of simple amides. FTIR spectra of HDO and theoretical studies. , 2008, The journal of physical chemistry. B.

[48]  D. Truhlar,et al.  The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .

[49]  H. Hansson,et al.  Annual and interannual variation in boreal forest aerosol particle number and volume concentration and their connection to particle formation , 2008 .

[50]  J. Stewart.  Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements , 2007, Journal of molecular modeling.

[51]  A. Chakir,et al.  Temperature-dependence study of the gas-phase reactions of atmospheric NO3 radicals with a series of amides , 2007 .

[52]  G. Mann,et al.  The contribution of boundary layer nucleation events to total particle concentrations on regional and global scales , 2006 .

[53]  James F. Pankow,et al.  Thermodynamics of the formation of atmospheric organic particulate matter by accretion reactions—Part 3: Carboxylic and dicarboxylic acids , 2006 .

[54]  Y. Cheng,et al.  Chemical characteristics and origins of nitrogen-containing organic compounds in PM2.5 aerosols in the Lower Fraser Valley. , 2006, Environmental science & technology.

[55]  K. Ohno,et al.  Conformational behavior of N-methylformamide in the gas, matrix, and solution states as revealed by IR and NMR spectroscopic measurements and by theoretical calculations , 2006 .

[56]  Liudmil Antonov,et al.  Variable-temperature X-ray crystallographic and DFT computational study of the N-H...O/N...H-O tautomeric competition in 1-(Arylazo)-2-naphthols. Outline of a transition-state hydrogen-bond theory. , 2006, Journal of the American Chemical Society.

[57]  A. H. Pakiari,et al.  The chemical nature of very strong hydrogen bonds in some categories of compounds , 2006 .

[58]  A. Mellouki,et al.  Kinetics of the OH and Cl reactions with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide , 2005 .

[59]  James F. Pankow,et al.  Thermodynamics of the formation of atmospheric organic particulate matter by accretion reactions—Part 1: aldehydes and ketones , 2004 .

[60]  Edward Charles Fortner,et al.  Atmospheric New Particle Formation Enhanced by Organic Acids , 2004, Science.

[61]  Ü. Rannik,et al.  Nucleation events in the continental boundary layer: Long‐term statistical analyses of aerosol relevant characteristics , 2003 .

[62]  F. Weinhold,et al.  Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization. , 2003, Journal of the American Chemical Society.

[63]  R. Kamens,et al.  Heterogeneous Atmospheric Aerosol Production by Acid-Catalyzed Particle-Phase Reactions , 2002, Science.

[64]  J. Seinfeld,et al.  Marine aerosol formation from biogenic iodine emissions , 2002, Nature.

[65]  Ying-Jie Zhu,et al.  Surface chemical characterization of 2.5-microm particulates (PM2.5) from air pollution in Salt Lake City using TOF-SIMS, XPS, and FTIR. , 2001, Environmental science & technology.

[66]  W. Read,et al.  Enhancement of cloud‐to‐ground lightning over Houston, Texas , 2001 .

[67]  J. Seinfeld,et al.  On the Hygroscopic Behavior of Atmospheric Organic Aerosols , 2001 .

[68]  A. Blanch,et al.  Volatile organic compounds in an urban airborne environment adjacent to a municipal incinerator, waste collection centre and sewage treatment plant , 1999 .

[69]  D. R. Hanson,et al.  Laboratory studies of particle nucleation: Initial results for H2SO4, H2O, and NH3 vapors , 1999 .

[70]  P. Mcmurry,et al.  New Particle Formation in the Remote Troposphere: A Comparison of Observations at Various Sites , 1999 .

[71]  J. Doye,et al.  Thermodynamics of Global Optimization , 1997, cond-mat/9709019.

[72]  H. Arstila.  Kinetic effect of cluster-cluster processes on homogeneous nucleation rates in one- and two-component systems , 1997 .

[73]  V. Bertolasi,et al.  Evidence for resonance-assisted hydrogen bonding. 4. Covalent nature of the strong homonuclear hydrogen bond. Study of the O-H--O system by crystal structure correlation methods , 1994 .

[74]  C. D. Gelatt,et al.  Optimization by Simulated Annealing , 1983, Science.

[75]  D. Hoffmann,et al.  Nitrogen-containing compounds in tobacco and tobacco smoke. , 1977 .

[76]  Giovanni Scalmani,et al.  Gaussian 09W, revision A. 02 , 2009 .

[77]  Dervis Karaboga,et al.  AN IDEA BASED ON HONEY BEE SWARM FOR NUMERICAL OPTIMIZATION , 2005 .

[78]  S. M. Aschmann,et al.  Kinetics and products of the gas-phase reactions of O3 with amines and related compounds , 1994 .