Publications – University of Copenhagen

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Publications

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199. Gibbs Energy of Complex Formation – Combining Infrared Spectroscopy and Vibrational Theory

Anne S. Hansen, Emil Vogt, and Henrik G. Kjaergaard
Int. Rev. Phys. Chem38, 115-148 (2019). DOI: 10.1080/0144235X.2019.1608689  


198. Accuracy of XH-stretching Intensities with the Deng-Fan Potential

Emil Vogt, Daniel S. Sage, and Henrik G. Kjaergaard
Mol. Phys. 117, 1629-1639 (2019). DOI: 10.1080/00268976.2018.1521529


197. Computational and Experimental Evidence of Two Competing Thermal Electrocyclization Pathways for Vinylheptafulvene

Benjamin N. Frandsen, Anders B. Skov, Martina Cacciarini, Mogens Brøndsted Nielsen, and Henrik G. Kjaergaard
Chem. Asian J. 14, 1111-1116 (2019). DOI: 10.1002/asia.201800437


196. Highly Oxygenated Molecules (HOM) from Gas-phase Autoxidation Involving Organic Peroxy Radicals: A Key Contributor to Atmospheric Aerosol

F. Bianchi, T. Kurtén, M. Riva, C. Mohr, M. P. Rissanen, P. Roldin, Torsten Berndt, J. D. Crounse, P. O. Wennberg, T. F. Mentel, J. Wildt, H. Junninen, T. Jokinen, M. Kulmala, D. R. Worsnop, J. A. Thornton, N. Donahue, H. G. Kjaergaard, and M. Ehn
Chem. Rev. 119, 3472-3509 (2019). DOI: 10.1021/acs.chemrev.8b00395


195. Unimolecular Reactions of Peroxy Radicals Formed in the Oxidation of α-pinene and β-pinene by Hydroxyl Radicals

Lu Xu, Kristian H. Møller, John D. Crounse, Rasmus V. Otkjær, Henrik G. Kjaergaard, Paul O. Wennberg
J. Phys. Chem. A, 123, 1661-1674 (2019). DOI: 10.1021/acs.jpca.8b11726


194. The Importance of Peroxy Radical Hydrogen Shift Reactions in Atmospheric Isoprene Oxidation

Kristian H. Møller, Kelvin Bates, and Henrik G. Kjaergaard
J. Phys. Chem. A, 123, 920-932 (2019). DOI: 10.1021/acs.jpca.8b10432


193. Intramolecular Hydrogen Shift Chemistry of Hydroperoxy-Substituted Peroxy Radicals

Eric Praske, Rasmus V. Otkjær, John D. Crounse, J. Caleb Hethcox, Brian M. Stoltz, Henrik G. Kjaergaard, and Paul O. Wennberg
J. Phys. Chem. A, 123, 590-600, (2019). DOI: 10.1021/acs.jpca.8b09745


192. Absolute fundamental and overtone OH and OD stretching intensities of alcohols

Jens Wallberg, Henrik G. Kjaergaard
Spectrochim. Acta A, 208, 315-324, (2019). DOI: 10.1016/j.saa.2018.09.046


191. Computational Investigation of RO2 + HO2 and RO2 + RO2 Reactions of Monoterpene Derived First-Generation Peroxy Radicals Leading to Radical Recycling

Siddharth Iyer, Heidi Reiman, Kristian H. Møller, Matti P. Rissanen, Henrik G. Kjaergaard, and Theo Kurtén
J. Phys. Chem. A, 122, 9542–9552, (2018). DOI: 10.1021/acs.jpca.8b09241


190. Atmospheric chemistry of hexa- and penta-fluorobenzene: UV photolysis and kinetics and mechanisms of the reactions of Cl atoms and OH radicals

Mads P. Sulbaek Andersen, Jonathan W. Lengkong, Jens Wallberg, Freja Hasager, Karen Vo, Simone Thirstrup Andersen, Henrik G. Kjaergaard, Timothy J. Wallington and Ole John Nielsen
Phys. Chem. Chem. Phys. 20, 28796-28809, (2018). DOI: 10.1039/C8CP05540H


189. Calculated Hydrogen Shift Rate Constants in Substituted Alkyl Peroxy Radicals

Rasmus V. Otkjær, Helene H. Jakobsen, Camilla Mia Tram, and Henrik G. Kjaergaard
J. Phys. Chem. A. 1228665–8673, (2018). DOI: 10.1021/acs.jpca.8b06223


188. Reactivity of Electronically Excited SO2 with Alkanes

Jay A. Kroll, Benjamin N. Frandsen, Rebecca J. Rapf, Henrik G. Kjaergaard, and Veronica Vaida
J. Phys. Chem. A 122, 7782-7789, (2018). DOI: 10.1021/acs.jpca.8b04643


187. Kinetics and Product Yields of the OH Initiated Oxidation of Hydroxymethyl Hydroperoxide

Hannah M. Allen, John D. Crounse, Kelvin H. Bates, Alexander Paichung Teng, Mitchell P. Krawiec-Thayer, Jean C. Rivera-Rios, Frank N. Keutsch, Jason M. St. Clair, Thomas F. Hanisco, Kristian H. Møller, Henrik G. Kjaergaard, and Paul O. Wennberg
J. Phys. Chem. A 122, 6292-6302, (2018). DOI: 10.1021/acs.jpca.8b04577


186. Atmospheric Hydroxyl Radical Source: Reaction of Triplet SO2 and
Water

Jay A. Kroll, Benjamin N. Frandsen, Henrik G. Kjaergaard and Veronica Vaida.
J. Phys. Chem. A 122, 4465-4469, (2018). DOI: 10.1021/acs.jpca.8b03524


185. Hybridization of Nitrogen Determines Hydrogen-Bond Acceptor Strength: Gas-Phase Comparison of Redshifts and Equilibrium Constants

Kristian H. Møller, Alexander Kjaersgaard, Anne S. Hansen, Lin Du and Henrik G. Kjaergaard.
J. Phys. Chem. A 122, 3899-3908, (2018). DOI: 10.1021/acs.jpca.8b00541


184. Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

Vitaliy Feyer, Kevin C. Prince, Marcello Coreno, Sonia Melandri, Assimo Maris, Luca Evangelisti, Walther Caminati, Barbara M. Giuliano, Henrik G. Kjaergaard and Vincenzo Carravetta.
J. Phys. Chem. Lett. 9, 521-526, (2018). DOI: 10.1021/acs.jpclett.7b03175


183. Computational Comparison of Different Reagent Ions in the Chemical Ionization of Oxidized Multifunctional Compounds

Noora Hyttinen, Rasmus V. Otkjær, Siddarth Iyer, Henrik G. Kjaergaard, Matti P. Rissanen, Paul O. Wennberg and Theo Kurtén.
J. Phys. Chem. A 122, 269-279, (2018). DOI: 10.1021/acs.jpca.7b10015


182. Fundamental FH-stretching transition frequencies and oscillator strengths in hydrogen bonded FH complexes

Kasper Mackeprang, Emil Vogt, James M. Lisy and Henrik G. Kjaergaard.
Chem. Phys. Lett. 692, 291-297 (2018). DOI: 10.1016/j.cplett.2017.12.019


181. Autoxidation is increasingly important in urban and suburban North America

Eric Praske, Rasmus V. Otkjær, John D. Crounse, J. Caleb Hethcox, Brian M. Stoltz,  Henrik G. Kjaergaard and Paul O. Wennberg.
Proc. Natl. Acad. Sci. U.S.A. 115 , 64-69 (2018). DOI: 10.1073/pnas.1715540115


180. Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain

Alexandru Vlasceanu, Benjamin N. Frandsen, Anders B. Skov, Anne Schou Hansen, Mads Georg Rasmussen, Henrik G. Kjaergaard, Kurt V. Mikkelsen and Mogens Brøndsted Nielsen.
J. Org. Chem. 82 , 10398–10407 (2017). DOI: 10.1021/acs.joc.7b01760


179. Dimethyl Sulfoxide Complexes Detected at Ambient Conditions

Anne S. Hansen and Henrik G. Kjaergaard.
J. Phys. Chem. A 121 , 6046–6053 (2017). DOI: 10.1021/acs.jpca.7b06102


178. Ultraviolet Spectroscopy of the Gas Phase Hydration of Methylglyoxal

Jay A. Kroll, Anne S. Hansen, Kristian H. Møller, Jessica L. Axson, Henrik G. Kjaergaard, and Veronica Vaida.
ACS Earth Space Chem. 1 , 345–352 (2017). DOI: 10.1021/acsearthspacechem.7b00054.


177. Alkoxy Radical Bond Scission Explain the Anomalously Low Secondary Organic Aerosol and Organonitrate Yields From α-Pinene

Theo Kurtén, Kristian H. Møller, Tran B. Nguyen, Rebecca H. Schwantes, Pawel K. Misztal, Luping Su, Paul O. Wennberg, Juliane L. Fry, and Henrik G. Kjaergaard.
J. Phys. Chem. Lett.  8 , 2826–2834 (2017). DOI: 10.1021/acs.jpclett.7b01038.


176. Kinetic energy density as a predictor of hydrogen bonded OH-stretching frequencies

Joseph R. Lane, Anne S. Hansen, Kasper Mackeprang and H. G. Kjaergaard.

J. Phys. Chem. A 121 , 3452–3460 (2017). DOI: 10.1021/acs.jpca.7b02523.


175. Isomerization of second-generation isoprene peroxy radicals: epoxide formation and implications for secondary organic aerosol yields

Emma L. D’Ambro, Kristian H. Møller, Felipe D. Lopez-Hilfiker, Siegfried Schobesberger, Jiumeng Liu, John E. Shilling, Ben H. Lee, Henrik G. Kjaergaard, Joel A. Thornton.

Environ. Sci. Technol, 51 , 4978−4987 (2017). DOI: 10.1021/acs.est.7b00460


174. Synthesis and Photoswitching Studies of Benzo-fused Dihydroazulene Derivatives

Anders B. Skov, Johannes F. Petersen, Jonas Elm, Benjamin N. Frandsen, Marco Santella, Martin D. Kilde, Henrik G. Kjaergaard, Kurt V. Mikkelsen, and Mogens Brøndsted Nielsen
ChemPhotoChem 2017, 121, pp 206-212. DOI: 10.1002/cptc.201600046


173. Side by side comparison of Hydroperoxide and corresponding alcohol as hydrogen bond doners

Kristian H. Møller, Camilla Mia Tram, Henrik G. Kjaergaard
J. Phys. Chem. A 2017, 121 (15), pp 2951–2959. DOI: 10.1021/acs.jpca.7b01323


172. Vibrational transitions in hydrogen bonded bimolecular complexes – a local mode perturbation theory approach to transitions frequencies and intensities

Kasper Mackeprang and H. G. Kjaergaard
J. Mol. Spec. 334, 1-9 (2017). DOI: 10.1016/j.jms.2017.02.005

Rao prize winner invited paper.


171. Subtle differences in the hydrogen bonding of alcohol to divalent oxygen and sulfur

Lin Du, Shanshan Thang, Anne S. Hansen, Benjamin N. Frandsen and H. G. Kjaergaard
Chem. Phys Lett. 667, 146-153 (2017). DOI: 10.1016/cplett.2016.11.045


170. The weak fundamental NH-stretching transition in Amines  

Sidsel D. Schrøder, Anne S. Hansen, Jens H. Wallberg, Anne R. Nielsen, Lin Du, and Henrik G. Kjaergaard
Spectrochimica Acta A, 173, 201-206 (2017). DOI: 10.1016/j.saa.2016.09.003


169. Cost-effective implementation of multi-conformer transition state theory for peroxy radical hydrogen-shift reactions

K.H. Møller, R.V. Otkjær, N. Hyttinen, T. Kurten and H.G. Kjaergaard
J. Phys. Chem. 120,10072-10087 (2016). DOI: 10.1021/acs.jpca.6b09370


168. Theoretical Investigation of Substituent Effects on the Dihydroazulene/Vinylheptafulvene Photoswitch: Increasing the Energy Storage Capacity

M.H. Hansen, J. Elm, S.T. Olsen, Aske Nørskov Gejl, Freja E. Storm, Benjamin N. Frandsen, Anders B. Skov, Mogens Brøndsted Nielsen, Henrik G. Kjaergaard, and Kurt V. Mikkelsen
J. Phys. Chem. 120, 9782-9793 (2016).


167 Identification of OSSO as a Near-UV absorber in the Venusian atmosphere

Benjamin N. Frandsen, Paul O. Wennberg and Henrik G. Kjaergaard
Geophysical Res. Lett.  43, 11146-11155 (2016). DOI:10.1002/2016GL070916


166 OH radical induced formation of highly oxidized organic compounds

Torsten Berndt, Stefanie Richters, Tuija Jokinen, Noora Hyttinen, Theo Kurtén, Rasmus V. Otkjær, Henrik. G. Kjaergaard, Frank Stratmann, Hartmut Herrmann, Mikko Sipilä, Markku Kulmala and Mikael Ehn
Nature Communication 7 , 13677, p.1-8 (2016). DOI:10.1038/ncomms13677


165 Competition between chloride and sulphate during the reformation of hydrotalcite

Simon H. J. Eiby, Sorin Nedel, Dominique J. Tobler, Anton Bischoff, Bo C. Christiansen, Anne S. Hansen, Henrik G. Kjaergaard, Susan L.S. Stipp
Applied Clay Research, 132-133, 650-659 (2016). DOI: 10.1016/j.clay.2016.08.017


 

164. Spectroscopy and dynamics of double proton transfer in formic acid dimer

Kasper Mackeprang, Zhen-Hao Xu, Zeina Maroun, Markus Meuwly and Henrik G. Kjaergaard
Phys. Chem. Chem. Phys. 18, 24654-24662 (2016). DOI: 10.1039/c6cp03462d


 

163. Intermolecular hydrogen bond in substituted aminoalcohols

Joseph R. Lane, Sidsel D. Schrøder, Graham C. Saunders and H. G. Kjaergaard
J. Phys. Chem. A 120, 6371-6378 (2016). DOI: 10.1021/acs.jpca.6b05898


162. Accurate thermodynamic properties of gas phase hydrogen bonded complexes

Anne S. Hansen, Zeina Maroun, Kasper Mackeprang, Benjamin N. Frandsen and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 18, 23831-23839 (2016).  DOI: 10.1039/c6cp04648g – open access


161 Solar-thermal energy storage in a dihydroazulene-based macrocycle

A. Vlasceanu, S. L. Broman, A. S. Hansen, A. B. Skov, M. Cacciarini, A. Kadziola, H. G. Kjaergaard, K. V. Mikkelsen, and M. B. Nielsen
Chem. Eur. J. 22 , 10796-10800(2016).  DOI: 10.1002/chem.201602512


 

160. Unimolecular HO2 loss from peroxy radicals formed in autoxidation in unlikely under atmospheric conditions

N. Hyttinen, H. C. Knap, M. Rissanen, S. Jørgensen, H. G. Kjaergaard, and, T. Kurten
J. Phys. Chem. A120, 3588-3595 (2016).  DOI: 10.1021/acs.jpca.6b02281


 

159. Characterisation of dihydroazulene and vinylheptafulvene derivatives using Raman spectroscopy: The CN-stretching region

A. S. Hansen, K. Mackeprang, S. L. Broman, M. H. Hansen, A. S. Gertsen, J. V. Kildgaard, O. F. Nielsen, K. V. Mikkelsen, M. B. Nielsen, and H. G. Kjaergaard
Spectrochimica Acta A 161, 70-76 (2016). DOI: 10.1016/j.saa.2016.02.017


 

158. Kinetics and Products of the Reaction of the First-Generation Isoprene Hydroxy Hydroperoxide (ISOPOOH) with OH

J. M. St. Clair, J. C. Rivera-Rios, J. D. Crounse, H. C. Knap, K. H. Bates, A. P. Teng, S. Jørgensen, H. G. Kjaergaard, F. N. Keutsch and P. O. Wennberg
J. Phys. Chem. A 120, 1441-1451 (2016). DOI: 10.1021/acs.jpca.5b06532


157. Infrared spectroscopic probing of dimethylamine clusters in an Ar matrix

S. Li, H. G. Kjaergaard and L. Du
J. Environ. Sciences   40, 51-59 (2016). DOI: 10.1016/j.jes.2015.09.012


 

156. Rapid Hydrogen Shift Scrambling in Hydroperoxy-Substituted Organic Peroxy Radicals

S. Jørgensen, H. C. Knap, R. V. Otkjær, A. M. Jensen, M. L. H. Kjeldsen, P. O. Wennberg, H. G. Kjaergaard
J. Phys. Chem. A 120 , 266-275 (2016). DOI: 10.1021/acs.jpca.5b06768


155. Production and Fate of the C4 dihydroxycarbonyl compounds from isoprene oxidation

K. H. Bates, T.B. Nguyen, A. P. Teng, J. D. Crounse, H. G. Kjaergaard, B. M. Stoltz, J. H. Seinfeld, and P. O. Wennberg
J. Phys. Chem. A 120 , 106-117 (2016). DOI: 10.1021/acs.jpca.5b10335


 

154. On the association of neutral and cationic tris(tetrathiafulvaleno)-dodecadehydro[18]annulenes

C. R. Parker, K. Lincke, M. A. Christensen, K. Lušpai, P. Rapta, T. J. Sørensen, T. J. Morsing, L. Du, H. G. Kjaergaard, O. Hammerich, F. Diederich, and M. B. Nielsen
Organic & Biomolecular Chemistry 14, 425-429 (2016). DOI: 10.1039/c5ob02087e


 

153. A Computational Study of Hydrogen Shifts and Ring-opening Mechanisms in a-pinene Ozonolysis Products

T. Kurten, M. P. Rissanen, K. Mackeprang, J.A. Thornton, N. Hyttinen, S. Jørgensen, M. Ehn and H. G. Kjaergaard
J. Phys. Chem. A  119, 11366–11375 (2015).  DOI: 10.1021/acs.jpca.5b08948


 

152. Gas phase Detection of the NH-P hydrogen bond and importance of secondary interactions

K. H. Møller, A. S. Hansen, and H. G. Kjaergaard
J. Phys. Chem. A 119, 10988–10998 (2015).  DOI: 10.1021/acs.jpca.5b08358


151. Intramolecular Hydrogen Bonding in Methyl Lactate

S. D. Schrøder, J. H. Wallberg, J. A. Kroll, Z. Maroun, V. Vaida, and H. G. Kjaergaard
J. Phys Chem. A. 119, 9692–9702  (2015). DOI: 10.1021/acs.jpca.5b04812


150. Infrared and near infrared spectroscopy of acetylacetone and hexafluoroacetylacetone

D. L. Howard, H. G. Kjaergaard, J. Huang, and M. Meuwly
J. Phys Chem. A. 119, 7980–7990 (2015). DOI: 10.1021/acs.jpca.5b01863


149Interactions between Tetrathiafulvalene Units in Dimeric Structures – The Influence of Cyclic Cores

H. Jiang, V. Mazzanti, C. R. Parker, S. L. Broman, J. H. Wallberg, K. Lušpai, A. Brincko, H. G. Kjaergaard, A. Kadziola, P. Rapta, O. Hammerich and M. B. Nielsen
B. J. Org. Chem. 11, 930-948 (2015). DOI: 10.3762/bjoc.11.104


148 Towards Solar Energy Storage in the Photochromic Dihydroazulene-Vinylheptafulvene System

M. Cacciarini, A. B. Skov, M. Jevric, A. S. Hansen, J. Elm, H. G. Kjaergaard, K. V. Mikkelsen, and M. B. Nielsen
Chem. Eur. J  21 , 7454-7461 (2015). DOI: 10.1002/chem.201500100


147. Mechanism of the hydroxy radical oxidation of methacryoyl peroxynitrate (MPAN) and its pathway toward secondary organic aerosol formation in the atmosphere

T. B. Nguyen, K. H. Bates, J. D. Crounse, X. Zhang, M. M. Coggon, R. H. Schwantes, J. D. Surratt, H. G. Kjaergaard, P. Lin, A. Laskin, J. H. Seinfeld, and P. O. Wennberg
Phys. Chem. Chem. Phys. 17, 17914-17926 (2015). DOI: 10.1039/C5CP02001H


146. Unusual Low Energy Mid-Infrared Bands for Ferrocenyl—Naphthalimide Donor Acceptor Dyads with Aromatic Spacer Groups: Prediction by Time Dependent DFT, Observation by OTTLE Spectroscopy

T. Tagg, H. G. Kjaergaard, J. R. Lane, C. J. McAdam, B. H. Robinson, and J. Simpson
Organometallics 34, 2662-2666 (2015). DOI: 10.1021/om501315k


145. Atmospheric Fate of Methyl Vinyl Ketone: Peroxy Radical Reactions with NO and HO2

E. Praske, J.D. Crounse, K.H. Bates, T. Kurten, H.G. Kjaergaard, and P.O. Wennberg
J. Phys. Chem. A 119, 4562-4572 (2015). DOI: 10.1021/jp5107058


144. Effects of Chemical Complexity on the Autoxidation Mechanisms of Endocyclic Alkene Ozonolysis Products: from Methylcyclohexenes Toward Understanding a-pinene

M. Rissanen, T. Kurten, M. Sipila, J. Thornton, O. Kausiala, O. Garmash, H. G. Kjaergaard, T. Petaja, D. Worsnop, M. Ehn, and M. Kulmala
J. Phys. Chem. A 119, 4633-4650 (2015). DOI: 10.1021/jp510966g


143 Chemical Properties of HULIS from Three Different Environments

T. B. Kristensen, L. Du, Q.T. Nguyen, J.K. Nojgaard, C. B. Koch, O.F. Nielsen, A.G. Haller, D.H. Lowenthal, B. Nekat, D. van Pinteren, H. Herrmann, M. Glasius, Henrik G. Kjaergaard, and M. Bilde
J. Atmos. Chem. 72, 65-80 (2015). DOI 10.1007/s10874-015-9302-8


142 Photoabsorption cross section measurements of 32S, 33S, 34S and 36S sulfur dioxide from 190 to 220 nm

Y. Endo, S. O. Danielache, Y. Ueno, S. Hattori, M. S. Johnson, N. Yoshida, and H. G. Kjaergaard
J. Geophys. Res.120, 2546-2557 (2015)


141 The effect of large amplitude motion on the vibrational intensities in hydrogen bonded complexes

K. Mackeprang, V. Hänninen, L. Halonen, and H. G. Kjaergaard
J. Chem. Phys. 142, 094304, (2015), 11 pages. DOI: 10.1063/1.4913737


140. Controlling Two-step Multimode Switching of Dihydroazulene Photoswitches

A. U. Petersen, S. L. Broman, S. T. Olsen, A. S. Hansen, L. Du, A. Kadziola, T. Hansen, H. G. Kjaergaard,  K. V. Mikkelsen,  and M. B. Nielsen
Chem. Eur. J. 21, 3968–3977, (2015). DOI: 10.1002/chem.201405457


 

139. Computational Methodology Study of the Optical and Thermochemical Properties of a Molecular Photoswitch

S. T. Olsen, J. Elm, F. E. Storm, A. N. Gejl, A. S. Hansen, M. H. Hansen, J. R. Nikolajsen, M. B. Nielsen, H. G. Kjaergaard, and K. V. Mikkelsen
J. Phys. Chem. A 119, 896-904, (2015).


 

138. Theoretical Investigation of the Hydrogen Shift Reactions in Peroxy Radicals Derived from the Atmospheric Decomposition of 3-Methyl-3-Buten-1-ol (MBO331)

H. C. Knap, S. Jørgensen, and H. G. Kjaergaard
Chem. Phys. Lett. 619, 236-240 (2015). DOI: 10.1016/j.cplett.2014.11.056


 

137. Positively Charged Phosphorus as a Hydrogen Bond Acceptor

A. S. Hansen, L. Du, and H. G. Kjaergaard
J. Phys. Chem. Lett.   5, 4225-4231, (2014). DOI: 10.1021/jz502150d


136. Similar Strength of the NH-O and NH-S Hydrogen Bonds in Binary Complexes

C. L. Andersen, C. S. Jensen, K. Mackeprang, L. Du, S. Jørgensen, and H. G. Kjaergaard
J. Phys. Chem. A118, 11074-11082, (2014).  DOI: 10.1021/jp5086679


 

135. The formation of highly oxidized multifunctional products in the ozonolysis of cyclohexene

M. P. Rissanen, T. Kurtén, M. Sipilä, J. A. Thornton, J. Kangasluoma, N. Sarnela, H. Junninen, S. Jørgensen, S. Schallhart, M. K. Kajos, R. Taipale, M. Springer, T. F. Mentel, T. Ruuskanen, T. Petäjä, D. R. Worsnop, H. G. Kjaergaard and M. Ehn
J. Am. Chem. Soc. 136, 15596-15606, (2014). DOI: 10.1021/ja507146s


 

134. Resolving the Anomalous Infrared Spectrum of the MeCN-HCl Molecular Cluster Using Ab Initio Molecular Dynamics

N. Bork, V. Loukonen, H. G. Kjaergaard, and H. Vehkamaki
Phys. Chem. Chem. Phys. 16, 24685-24690, (2014). DOI: 10.1039/c4cp03828b

Front cover.  Comment in PCCP 17, 24478-24478 (2015)


 

133. The effect of fluorine substitution in alcohol-amine complexes

A. S. Hansen, Lin Du, and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 16, 22882-22891, 2014. DOI: 10.1039/c4cp02500h


 

132. Benchmarking Ab Initio Binding Energies of Hydrogen Bonded Molecular Clusters Based on FTIR Spectroscopy

N. Bork, L. Du, H. Reiman, T. Kurtén, and H. G. Kjaergaard
J. Phys. Chem. A. 118, 5316-5322, (2014). DOI:10.1021/jp5037537


131. Identification and Characterization of the HCl-DMS Gas Phase Molecular Complex via Infrared Spectroscopy and Electronic Structure Calculations

N. Bork, Lin Du and H. G. Kjaergaard
J. Phys. Chem. A 118,1384−1389, (2014). DOI: 10.1021/jp411567x


 

130. A large source of low-volatility secondary organic aerosol

M. Ehn, J. A. Thornton, E. Kleist, M. Sipilä, H. Junninen, I. Pullinen, M. Springer, F. Rubach, R. Tillmann, B. Lee, F. Lopez-Hilfiker, S. Andres, I.-H. Acir, M. Rissanen, T. Jokinen, S. Schobesberger, J. Kangasluoma, J. Kontkanen, T. Nieminen, T. Kurtén, L. B. Nielsen, S. Jørgensen, H. G. Kjaergaard, M. Canagaratna, M. D. Maso,  T. Berndt, T. Petäjä, A. Wahner, V.-M. Kerminen, M. Kulmala, D. Worsnop, J. Wildt, and T. F. Mentel
Nature 506, 476-479, (2014) DOI:10.1038/nature13032


 

129. Theoretical Study, and Infrared and Raman Spectra of Copper(II) Chelated Complexes with Acetylacetone and Dibenzoylmethane

A–Reza Nekoei, M. Vakili, M. Hakimi–Tabar, S. F. Tayyari, R. Afzali, and H. G. Kjaergaard
Spectrochemica Acta Part A 128 , 272-279, (2014). DOI: 10.1016/j.saa.2014.02.097


 

128. The effect of large amplitude motion on the transitions frequency redshift in hydrogen bonded complexes – A physical picture

K. Mackeprang, H. G. Kjaergaard, T. Salmi, V. Hanninen and L. Halonen
J. Chem. Phys. 140, 184309 (2014); 9 pages. DOI: 10.1063/1.4873420


 

127. Pigments and binding material in Fayum mummy portraits determined by NIR-FT- Raman microscopy

N. E. A. Reeler, O. F. Nielsen, L. Spaabæk, M. Jørgensen, and H. G. Kjaergaard
Asian Chem. Letters17, 1-12 (2013).


 

126. Intramolecular Interactions in 2-aminoethanol and 3-aminopropanol

D. L. Thomsen, J. Axson, S. D. Schrøder, J. R. Lane, V. Vaida, and H. G. Kjaergaard
J. Phys. Chem. A 117, 10260-10273 (2013). DOI: 10.1021/jp405512y


125. Autoxidation of organic compounds in the atmosphere

J. D. Crounse, L. B. Nielsen, S. Jørgensen, H. G. Kjaergaard, and P. O. Wennberg
J. Phys. Chem. Lett. 4, 3513-3520 (2013). DOI: 10.1021/jz4019207


 

124. Ultrathin Reduced Graphene Oxide Films as Transparent Top-Contacts for Light Switchable Solid-State Molecular Junctions

T. Li, M. Jevric, J. R. Hauptmann, R. Hviid, Z. Wei, R. Wang, N. E. A. Reeler, E. Thyrhaug, S. Petersen, J. A. S. Meyer, N. Bovet, T. Vosch, J. Nygård, X. Qiu, W. Hu, Y. Liu, G. C. Solomon, H. G. Kjaergaard, T. Bjørnholm, M. B. Nielsen, B. W. Laursen, and K. Nørgaard
Adv. Mater. 25, 4164-4170 (2013). DOI: 10.1002/adma.201300607.


 

123. Are bond critical points really critical for hydrogen bonding?

J. R. Lane, J. Contreras-Garcia, B. J. Miller, and H. G. Kjaergaard
J. Chem. Theory Comput.  9, 3263-3266 (2013). DOI: dx.doi.org/10.1021/ct400420r

http://www.compchemhighlights.org/2013/09/are-bond-critical-points-really.html


 

122. Weak intramolecular OH...pi hydrogen bonding in methallyl and allyl carbinol

K. Mackeprang, S. D. Schrøder, and H. G. Kjaergaard
Chem. Phys. Lett. 582, 31-37 (2013). DOI: 10.1016/j.cplett.2013.07.038


 

121. Criegee intermediates react with ozone

H. G. Kjaergaard, T. Kurten, L.B. Nielsen, S. Jørgensen, and P.O. Wennberg
J. Phys. Chem. Lett. 4, 2525-2529 (2013). DOI: 10.1021/jz401205m


 

120. Methyl chavicol reactions with ozone, OH and NO3 radicals:rate constants and gas-phase products

Y. Gai, W. Wang, M. Ge, H. G. Kjaergaard, S. Jørgensen, and L. Du
Atmos. Environ. 77, 696-702 (2013). DOI: 10.1016/j.atmosenv.2013.05.041


 

119. Fundamental and overtone vibrational spectroscopy, enthalpy of hydrogen bond formation and equilibrium constant determination of the methanol dimethylamine complex

L. Du, K. Mackeprang, and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 15, 10194-10206 (2013). DOI: 10.1039/C3CP50243k


 

118. The Gas-Phase Reaction of Methane Sulfonic Acid with Hydroxyl Radical without and with Water Vapor

S. Jørgensen, C. Jensen, H. G. Kjaergaard, and J. Anglada
Phys. Chem. Chem. Phys. 15, 5140–5150 (2013). DOI: 10.1039/C3CP44034F


 

117. Design aspects of Bright Red Emissive Silver Nanoclusters/DNA probes for microRNA Detection

P. Shah, A. Rørvig-Lund, S. B. Chaabane, P. W. Thulstrup, H. G. Kjaergaard, E. Fron, J. Hofkens, S. W. Yang, and T. Vosch
ACS Nano 6, 8803-8814 (2012).  DOI: 10.1021/nn302633q


 

116. On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals

D. L. Thomsen, T. Kurtén, S. Jørgensen, T. J. Wallington, S. B. Baggesen, C. Aalling, and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 14 , 12992–12999 (2012). DOI: 10.1039/C2CP40795G


 

115. Peroxy radical chemistry and OH radical production during the NO3-initiated oxidation of isoprene

A. J. Kwan, A. W. H. Chan, N. L. Ng, H. G. Kjaergaard, J. H. Seinfeld, and P. O. Wennberg
Atmos. Chem. Phys.,12, 7499-7515 (2012).  DOI:10.5194/acp-12-7499-2012


 

114. On the atmospheric fate of methacrolein: 2. Formation of lactone and implications for organic aerosol production

H. G. Kjaergaard, H. C. Knap, K. B. Ørnsø, S. Jørgensen, J. D. Crounse, F. Paulot, and P. O. Wennberg
J. Phys. Chem. A. 116 , 5763-5768 (2012). DOI: 10.1021/jp210853h


 

113. On the atmospheric fate of methacrolein: 1.Peroxy radical isomerisation following addition of OH and O2

J. D. Crounse, H. C. Knap, K. B. Ørnsø, S. Jørgensen, F. Paulot, H. G. Kjaergaard, and P. O. Wennberg
J. Phys. Chem. A. 116 , 5756-5762 (2012). https://pubs.acs.org/doi/abs/10.1021/jp211560u


 

112. Identification of the Dimethylamine-Trimethylamine complex in the Gas Phase

L. Du, J. R. Lane, and H. G. Kjaergaard
J. Chem. Phys. 136, 184305 (2012), 8 pages. DOI:10.1063/1.4707707


 

111. Absolute intensities of NH-stretching transitions in dimethylamine and pyrrole

B. J. Miller, L. Du, T. J. Steel, A. J. Paul, A. H. Sodergren, J. R. Lane, B.R. Henry, and H. G. Kjaergaard
J. Phys. Chem. A. 116 , 290-296 (2012). DOI: 10.1021/jp209118p


 

110. Fourier Transform Infrared Spectroscopy and Theoretical Study of Dimethylamine Dimer in the Gas Phase

L. Du and H. G. Kjaergaard
J. Phys. Chem. A, 115 , 12097-12104 (2011). DOI: 10.1021/jp206762j


 

109. Ultraviolet absorption cross sections of carbonyl sulfide isotopologues OC32S, OC33S, OC34S and O13CS: isotopic fractionation in photolysis and atmospheric implications

S. Hattori, S. O. Danielache, M. S. Johnson, J. A. Schmidt, H. G. Kjaergaard, S. Toyoda, Y. Ueno, and N. Yoshida
Atmos. Chem. Phys., 11, 10293–10303 (2011). DOI:10.5194/acp-11-10293-2011


 

108. Widening of the hydrogen bonded OH-stretching bands due to the wagging and OO-stretching modes in H2O•H2O

A. L. Garden, L. Halonen, and H. G. Kjaergaard
Chem. Phys. Letters513, 167-172 (2011). DOI: 10.1016/j.cplett.2011.07.051


 

107. Intramolecular OH-pi  interactions in Alkenols and Alkenyols

B. J. Miller, J. R. Lane, and H. G. Kjaergaard
Phys. Chem. Chem. Phys., 13, 14183-14193 (2011). DOI: 10.1039/C1CP21190K


106. Peroxy radical isomerization in the oxidation of isoprene

J. D. Crounse, F. Paulot, H. G. Kjaergaard, and P. O. Wennberg
Phys. Chem. Chem. Phys., 13, 13607-13613 (2011). DOI: 10.1039/c1cp21330j


105. A computational study of the oxidation of SO2 to SO3 by gas-phase organic oxidants

T. Kurten, J. R. Lane, S. Jørgensen, and H. G. Kjaergaard
J. Phys. Chem. A., 115, 8669-8681 (2011). DOI: 10.1021/jp203907d


 

104. Defining the Hydrogen Bond: An Account

E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, and D. J. Nesbitt
Pure Appl. Chem.83, 1619-36 (2011). DOI:10.1351/PAC-REP-10-01-01


 

103. Definition of the Hydrogen Bond

E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H.
Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, and D. J. Nesbitt
Pure Appl. Chem.83, 1637-41 (2011). DOI: 10.1351/PAC-REP-10-01-01


 

102. Overtone Spectra of 2-mercaptoethanol and 1,2-ethanedithiol

B. J. Miller, M. Yekutiel, A.H. Sodergren, D. L. Howard, M. E. Dunn, V. Vaida, and H. G. Kjaergaard
J. Phys. Chem. A. 114 , 12692-12700  (2010).


101. Nitrate radical addition–elimination reactions of atmospherically relevant sulfur–containing molecules

T. Kurten, J.R. Lane, S. Jørgensen, and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 12, 12833-12839 (2010). 


100. Calculated two-photon electronic transitions in sulfuric acid and its atmospheric relevance

D. Mogensen, K. V. Mikkelsen, and H. G. Kjaergaard
Chem. Phys. Lett. 498, 18-21  (2010).


 

99. Calculated Spectroscopy and Atmospheric Photodissociation of Phosphoric acid

M. Yekutiel, J. R. Lane, P. Gupta, and H. G. Kjaergaard
J. Phys. Chem. A. 114, 7544-7552  (2010).


98. Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid

P. Gupta, J. R. Lane, and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 12, 8277-8284 (2010).


97. XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods

J. R. Lane and H. G. Kjaergaard
J. Chem. Phys. 132 , 174304 (2010), 11 pages.


 

96. Response to Comment on “Unexpected epoxide formation in the gas-phase photooxidation of isoprene"

F. Paulot, J. D. Crounse, H. G. Kjaergaard, A. Kürten, J. M. St. Clair, J. H. Seinfeld, and P. O. Wennberg
Science 327 , 644-c  (2010).


 

95. Effect of hydration on the hydrogen abstraction reaction by HO in DMS and its oxidation products

S. Jørgensen and H. G. Kjaergaard
J. Phys. Chem. A. 114, 4857-4863 (2010).


 

94. Computational Vibrational and Electronic Spectroscopy of the water nitric oxide complex

T. Salmi, N. Runeberg, L. Halonen, J. R. Lane, and H. G. Kjaergaard
J. Phys. Chem. A. 114, 4835-4842 (2010).


 

93. Calculation of overtone O–H stretching bands and intensities of the water trimer

T. Salmi, H. G. Kjaergaard, and L. Halonen
J. Phys. Chem. A. 113, 9124-9132 (2009).


 

92. Unexpected epoxide formation in the gas-phase photooxidation of isoprene

F. Paulot, J. D. Crounse, H. G. Kjaergaard, A. Kürten, J. M. St. Clair, J. H. Seinfeld, and P. O. Wennberg
Science 325 , 730-733 (2009). 

Discussed in the Perspective by T. E. Kleindienst, Epoxying Isoprene Chemistry, Science 325, 687-688 (2009).


91. Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

J. R. Lane and H. G. Kjaergaard
J. Chem. Phys. 131 , 034307, (2009), 9 pages.

Selected for the August 1, 2009 issue of Virtual Journal of Biological Physics Research.


 

90. The SH-stretching Vibrational Spectra of Ethanethiol and tert-butylthiol

B. J. Miller, D. L. Howard, J. R. Lane, H. G. Kjaergaard, M. E. Dunn, and V. Vaida
J. Phys. Chem. A. 113, 7576-7583 (2009).


 

89. Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates

A. L. Garden, F. Paulot, J. D. Crounse, I. J. Maxwell-Cameron, P. O. Wennberg, and H. G. Kjaergaard
Chem. Phys. Lett. 474 , 45-50 (2009)


88. Co(III) complexes of the type [(L)Co(O2CO)]+ (L = tripodal tetraamine ligand): Synthesis, structure, DFT calculations and 59Co NMR

L. F. McClintock, P. Bagaria, H. G. Kjaergaard, A.G. Blackman
Polyhedron 28, 1459-1468 (2009).


87. Isoprene photooxidation: new insights into the production of acids and organic nitrates

F. Paulot, J. D. Crounse, H. G. Kjaergaard, J. H. Kroll, J. H. Seinfeld, and P. O. Wennberg
Atmos. Chem. Phys. 9, 1479-1501 (2009).


 

86. Identification of the water amidogen radical complex

C. P. Ennis, J. R. Lane, H. G. Kjaergaard, A. McKinley
J. Am. Chem. Soc. 131, 1358-1359 (2009).


85. The most stable conformer of benzyl alcohol

B. J. Miller, H. G. Kjaergaard, K. Hattori, S.-I. Ishiuchi, and M. Fujii
Chem. Phys. Lett. 466; 21-26 (2008).


 

84. Calculated band profiles of the OH-stretching transitions in water dimer

A. L. Garden, L. Halonen, and H. G. Kjaergaard
J. Phys. Chem. A. 112; 7439-7447 (2008).


 

83. Hydrogen Bonding to Divalent Sulfur

D. L. Howard and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 10, 4113-4118 (2008).

Selected as communication.


 

82. Calculation of the OH stretching vibrational overtone spectrum of the water dimer

T. Salmi, V. Hanninen, A. L. Garden, H. G. Kjaergaard, J. Tennyson, and L. Halonen
J. Phys. Chem. A. 112, 6305-6312 (2008).

erratum J.Phys. Chem. A, 116, 796-797 (2012)


 

81. Calculated electronic transitions in sulfuric acid and implications for its photodissociation in the atmosphere

J. R. Lane and H. G. Kjaergaard
J. Phys. Chem. A. 112, 4958-4964 (2008).


 

80. Atmospheric photolysis of sulfuric acid

H. G. Kjaergaard, J. R. Lane, A. L. Garden, D. P. Schofield, T. W. Robinson, and M. J. Mills
Advances in Quantum Chemistry 55, 137-158  (2008).

Advances in Quantum Chemistry: Applications of Theoretical Methods to Atmospheric Science, Vol 55, Chapter 8, page 137-158 edited by Michael E. Goodsite and Matthew S. Johnson for Elsevier (2008).


 

79. Calculation of vibrational transition frequencies and intensities in water dimer: Comparison of different vibrational approaches

H. G. Kjaergaard, A. L. Garden, G. M. Chaban, R. B. Gerber, D. A. Matthews, and J. F. Stanton
J. Phys. Chem. A.112, 4324-4335 (2008).


 

78. Redox chemistry of an ethenyl complex with isolobal CbCo and CpFe fragments

H. G. Kjaergaard, C. J. McAdam, A. R. Manning, H. Mueller-Bunz, P. O’Donohue, Y. Ortin, B. H. Robinson, and J. Simpson
Inorganica Chimca Acta. 361 , 1616-1623 (2008).


77. Calculated electronic transitions of the water ammonia complex

J. R. Lane, V. Vaida, and H. G. Kjaergaard
J. Chem. Phys 128, 034302, (2008), 11 pages.

Selected for the January 15, 2008 issue of Virtual Journal of Biological Physics Research


 

76. Fluorosulfonic acid and chlorosulfonic acid: possible candidates for OH-stretching overtone induced photodissociation

J. R. Lane and H. G. Kjaergaard
J. Phys. Chem. A. 111, 9707-9713 (2007).


 

75. Vibrational OH-Stretching Overtone Spectroscopy of Jet-Cooled Resorcinol and Hydroquinone Rotamers

H. Kaori, S. Ishiuchi, M. Fujii, D. L. Howard, and H. G. Kjaergaard
J. Phys. Chem. A. 111, 6028-6033 (2007).


 

74. Overtone spectroscopy of sulfonic acid derivatives

J. R. Lane, H. G. Kjaergaard, K. L. Plath, and V. Vaida
J. Phys. Chem. A. 111, 5434-5440 (2007).


 

73. Vibrational Overtone Spectroscopy of three-membered Rings

S. Hsieh, B. J. Miller, A. H. Södergren, and H. G. Kjaergaard
J. Phys. Chem. A. 111, 5415-5421 (2007).


 

72. The Hydrogen bonded OH-stretching vibration in water dimer

D. P. Schofield, J. R. Lane, and H. G. Kjaergaard
J. Phys. Chem. A. 111, 567-572 (2007).  

In the top 20 of the most accessed articles in JPCA in 2007.


 

71. Electronic structure and near-IR transitions of FcC2R and FcC4R dyads

A. H. Flood, C. J. McAdam, K. C. Gordon, H. G. Kjaergaard, A. M. Manning, B. H. Robinson, and J. Simpson
Polyhedron 26, 448-455 (2007).


 

70. Accumulation of lipophilic dications by mitochondria and cells

M. F. Ross, T. Da Ros, F. H. Blaikie, T. A. Prime, C. M. Porteous, I. I. Severina, V. P. Skulachev, H. G. Kjaergaard, R. A. J. Smith, and M. P. Murphy
Biochem. J. 400, 199-208 (2006).

Front Cover illustration.


 

69. The lowest 2A’ excited state of the water-hydroxyl complex

T. D. Crawford, M. L. Abrams, R. A. King, J. R. Lane, D. P. Schofield, and H. G. Kjaergaard
J. Chem. Phys., 125, 204302, p1-6 (2006).
Also selected for the December 1, 2006 issue of Virtual Journal of Biological Physics Research.


 

68. Counterpoise corrected geometries of hydrated complexes

A. L. Garden, J. R. Lane, and H. G. Kjaergaard
J. Chem. Phys., 125, 144317,  (2006), 7 pages.


 

67. Influence of intramolecular hydrogen bond strength on OH-stretching overtones

D. L. Howard and H. G. Kjaergaard
J. Phys. Chem. A. 110, 10245-10250 (2006).


 

66. Vapor phase near infrared spectroscopy of the hydrogen bonded methanol-trimethylamine complex

D. L. Howard and H. G. Kjaergaard
J. Phys. Chem. A. 110, 9597-9601 (2006).


 

65. Vibrational Overtone Spectroscopy of Phenol and its Deuterated Isotopomers

S. Ishiuchi, M. Fujii, T. W. Robinson, B. J. Miller, and H. G. Kjaergaard
J. Phys. Chem. A.  110, 7345-7354 (2006).


64. OH-stretch vibrational spectroscopy of hydroxymethyl hydroperoxide

J. L. Fry, J. Matthews, J. R. Lane, C. M. Roehl, A. Sinha, H. G. Kjaergaard, and P. O. Wennberg
J. Phys. Chem. A. 110, 7072-7079 (2006).


 

63. CH-stretching overtone spectra of cis- and trans-1,3-pentadiene

R. J. Waldrom, M. Kuschel, H. G. Kjaergaard, and B. R. Henry
J. Phys. Chem. A.  110, 913-920 (2006).


62. Weak intramolecular interactions in ethylene glycol identified by vapor phase OH-stretching overtone spectroscopy

D. L. Howard, P. Jørgensen, and H. G. Kjaergaard
J. Am. Chem. Soc.  127, 17096-17103 (2005).


61The OH-stretching and OOH-bending Overtone Spectrum of HOONO

D. P. Schofield, H. G. Kjaergaard, J. Matthews, and A. Sinha
J. Chem. Phys. 123, 134318, (2005), 9 pages.


 

60. CH-Stretching Overtone Spectroscopy of 1,1,1,2-tetrafluoroethane

B. G. Saar, A. H. Steeves, J. W. Thoman, Jr., D. L. Howard, D. P. Schofield, and H. G. Kjaergaard
J. Phys. Chem. A   109 , 5323-5331 (2005).


 

59. Infrared identification of matrix isolated H2O•O2     

P. D. Cooper, H. G. Kjaergaard, V. S. Langford, A. J. McKinley, T. I. Quickenden, T. W. Robinson, and D. P. Schofield
J. Phys. Chem. A 109 , 4274-4279 (2005).


 

58. Photolysis of Sulfuric acid vapor by visible light as a source of the polar stratospheric CN layer

M. J. Mills, O. B. Toon, V. Vaida, P.E. Hintze, H. G. Kjaergaard, D. P. Schofield, and T. W. Robinson
J. Geophys. Res. 110, D08201, (2005), 7 pages.


 

57. Effect of OH Internal Torsion on the OH-Stretching Overtone Spectrum of cis-cis-HOONO

D. P. Schofield and H. G. Kjaergaard
J. Phys. Chem. A.  109, 1810-1814 (2005).


 

56. Absolute Intensities of CH-stretching overtones in alkenes

Z. Rong, B. R. Henry, T. W. Robinson, and H. G. Kjaergaard
J. Phys. Chem. A. 109, 1033-1041 (2005).


55. Measurement of ultraweak transitions in the visible region of molecular oxygen

N. J. van Leeuwen, H. G. Kjaergaard, D. L. Howard, and A. C. Wilson
J. Mol. Spectroscopy 228, 83-91 (2004).


54. Resonance coupling in the fourth OH-stretching overtone spectrum of formic acid

D. L. Howard and H. G. Kjaergaard
J. Chem. Phys. 121 , 136-140 (2004).


53. Vibrational overtone spectroscopy of jet-cooled aminophenols as a probe for rotational isomers

T. W. Robinson, H. G. Kjaergaard, S. Ishiuchi, M. Shinozaki, and M. Fujii
J. Phys. Chem. A 108, 4420-4427 (2004).


 

52. Atmospheric water vapor complexes and the continuum

J. S. Daniel, S. Solomon, H. G. Kjaergaard, and D. P. Schofield
Geophys. Res. Lett. 31, L06118, (2004), 4 pages.


 

51. High level ab initio studies on the electronic excited states of the hydroxyl radical and the water-hydroxyl complex

D. P. Schofield and H. G. Kjaergaard
J. Chem. Phys. 120, 6930-6934 (2004).


 

50. The effect of NH2-inversion tunneling splitting on the NH-stretching overtone spectra of aniline vapour     

D. L. Howard, T. W. Robinson, A. Fraser, and H. G. Kjaergaard
Phys. Chem. Chem. Phys.  6, 719 - 724 (2004).


 

49. Vibrational overtone spectroscopy of trimethyl amine and dimethyl sulphide

B. Billinghurst, K. M. Gough, G. R. Low, and H. G. Kjaergaard
J. Mol. Struct. 687, 87-99 (2004).


 

48. Complexes of importance to the absorption of solar radiation

H. G. Kjaergaard, T. W. Robinson, D. L. Howard, J. S. Daniel, J. A. Headrick, and V. Vaida
J. Phys. Chem. A107, 10680-10686 (2003).


 

47. Comparison of the Morse and Deng-Fan potentials for X-H bonds in small molecules

Z. Rong, H. G. Kjaergaard, and M. L. Sage
Mol. Phys. 101, 2285-2294 (2003).


 

46. High level ab initio studies of low-lying electronic states in the water-oxygen complex     

T. W. Robinson and H. G. Kjaergaard
J. Chem. Phys. 119, 3717-3720 (2003).


45. Hydrogen-bonded rotamers of 2',4',6'-Trihydroxy-3'-formyldihydrochalcone, an intermediate in the synthesis of a dihydrochalcone from leptospermum recurvum

K. Mustafa, H. G. Kjaergaard, N. B. Perry, and R. T. Weavers
Tetrahedron 59, 6113-6120 (2003).


44. Calculated OH-stretching and HOH-bending vibrational transitions in the water dimer

D. P. Schofield and H. G. Kjaergaard
Phys. Chem. Chem. Phys. 5, 3100-3105 (2003).


43. Structural and spectroscopic investigation of 2,6-diazaanthracene-9,10-dione and its radical anion

J. L. Morgan, A. Flood, K. C. Gordon, H. G. Kjaergaard, B. H. Robinson, and J. Simpson
Aust. J. Chem. 56, 607-614 (2003).


42. Effect of the methyl internal rotation barrier height on CH-stretching overtone spectra  

Z. Rong, D. L. Howard, and H. G. Kjaergaard
J. Phys. Chem. A 107, 4607-4611 (2003).


41. Infrared measurements and calculations on H2O•HO

P. D. Cooper, H. G. Kjaergaard, V. S. Langford, A. J. McKinley, T. I. Quickenden, and D. P. Schofield
J. Am. Chem. Soc. 125, 6048-6049 (2003).


40Hydrated Complexes: Relevance to Atmospheric Chemistry and Climate

V. Vaida, H. G. Kjaergaard, and K. J. Feierabend
Int. Rev. Phys. Chem. 22, 203-219 (2003).


39. CH-stretching overtone spectra of 3-hexyne and butane

B. R. Henry, D. M. Turnbull, D. P. Schofield, and H. G. Kjaergaard
J. Phys. Chem. A. 107, 3236-3243 (2003).


38. High level ab initio studies of the excited states of sulfuric acid and sulfur trioxide

T. W. Robinson, D. P. Schofield, and H. G. Kjaergaard
J. Chem. Phys.118, 7226-7232 (2003).


37Photolysis of sulfuric acid vapor by visible solar radiation

V. Vaida, H. G. Kjaergaard, P. E. Hintze, and D. J. Donaldson
Science 299, 1566-1568 (2003).


36. Vibrational and electronic spectroscopy of sulfuric acid vapor

P. Hintze, H. G. Kjaergaard, V. Vaida, and J. B. Burkholder
J. Phys. Chem. A. 107, 1112-1118 (2003).


35. Local Modes  

B. R. Henry and H. G. Kjaergaard
Can. J. Chem. 80, 1635-1642 (2002).

Front Cover illustration.


34. Calculated OH-stretching vibrational transitions in the water-nitrogen and water-oxygen complexes

H. G. Kjaergaard, G. R. Low, T. W. Robinson, and D. L. Howard
J. Phys. Chem. A. 106, 8955-8962 (2002).


33. Internal methyl rotation in the CH stretching overtone spectra of ortho-, meta-, and para-xylene

Z. Rong and H. G. Kjaergaard
J. Phys. Chem. A. 106, 6242-6253 (2002).


32Internal methyl rotation in the CH stretching overtone spectra of 2-, 3-, and 4-methylpyridine

Z. Rong, H. G. Kjaergaard, and B. R. Henry
J. Phys. Chem. A. 106, 4368-4376 (2002).


31. Calculated OH-stretching vibrational transitions of the water-nitric acid complex

H. G. Kjaergaard
J. Phys. Chem. A. 106, 2979-2987 (2002).


30. OH- and CH-stretching overtone spectra of catechol

H. G. Kjaergaard, D. L. Howard, D. P. Schofield, T. W. Robinson, S. Ishiuchi, and M. Fujii
J. Phys. Chem. A. 106, 258-266 (2002).


29. Atmospheric absorption of near infrared and visible solar radiation by the hydrogen bonded water dimer

V. Vaida, J. S. Daniel, H. G. Kjaergaard, L. M. Goss, and A. F. Tuck
Quarterly Journal of the Royal Meteorological Society. 127, 1627-1643  (2001).


28. Vibrational overtone spectroscopy and overtone intensities of cyclohexadiene iron triscarbonyl and 1,3-cyclohexadiene

A. V. Fedorov, D. L. Snavely, H. G. Kjaergaard, K. M. Gough, and B. Billinghurst
J. Phys. Chem. A. 105, 3458-3465 (2001).


27.  Calculated CH-stretching overtone spectra of naphthalene, anthracene and their cations

H. G. Kjaergaard, T. W. Robinson, and K. A. Brooking
J. Phys. Chem. A. 104, 11297-11303 (2000).


26.  Internal Methyl rotation in the CH stretching overtone spectra of Toluene-a-d2, -a-d1 , and –d0

H. G. Kjaergaard, Z. Rong, A. J. McAlees, D. L. Howard, and B. R. Henry
J. Phys. Chem. A. 104, 6398-6405 (2000).


25. Modelling and calculation of dipole moment functions for XH bonds

C. D. Daub, B. R. Henry, M. L. Sage, and H. G. Kjaergaard
Can. J. Chem. 77, 1775-1781 (1999).


24.  Calculation of dipole moment functions with density functional theory: application to vibrational band intensities

H. G. Kjaergaard, K. J. Bezar, and K. A. Brooking
Mol. Phys. 96, 1125-1138 (1999).


23. Calculation of OH-stretching band intensities of the water dimer and trimer

G. R. Low and H. G. Kjaergaard
J. Chem. Phys. 110, 9104-9115 (1999).


22. Relative intensities of nonequivalent CH bonds in the local mode overtone spectra of 1,3- and 1,4-cyclohexadiene

P. Bellaiche-Sharpe, K. M. Gough, B. J. Schattka, G. R. Low, and H. G. Kjaergaard
J. Phys. Chem. A 102, 10230-10237 (1998).


21.  Deuterium isotope effects on the CH stretching overtone spectrum of toluene-a-d 

H. G. Kjaergaard, D. M. Turnbull, and B. R. Henry
J. Phys. Chem. A 102, 6095-6100 (1998).


20CH-stretching overtone spectra and internal methyl rotation in 2,6-difluorotoluene

C. Zhu, H. G. Kjaergaard, and B. R. Henry
J. Chem. Phys. 107, 691-701 (1997).


19Methyl versus aryl CH and CD stretching overtone intensities in the vapor phase spectrum of toluenes

H. G. Kjaergaard, D. M. Turnbull, and B. R. Henry
J. Phys. Chem. 101, 2589-2596 (1997).


18The role of electron correlation on calculation XH-stretching vibrational band intensities

H. G. Kjaergaard, C. D. Daub, and B. R. Henry
Mol. Phys. 90, 201-213 (1997).


17. CH stretching overtone investigation of relative CH bond lengths in pyridine

H. G. Kjaergaard, R. J. Proos, D. M. Turnbull, and B. R. Henry
J. Phys. Chem. 100, 19273-19279 (1996).


16. Calculation of vibrational (J=0) excitation energies and band intensities of formaldehyde using the recursive residue generation method

N. M. Poulin, M. J. Bramley, T. Carrington Jr., H. G. Kjaergaard, and B. R. Henry
J. Chem. Phys. 104, 7807-7820 (1996).


 

15. Spectroscopic investigation of subtle CH-bond changes between solid and vapor phase naphthalene              

H. G. Kjaergaard and B. R. Henry
J. Phys. Chem. 100, 4749-4754 (1996). 


14. Intensities of CH-stretching overtones in 2-butenes     

D. M. Turnbull, H. G. Kjaergaard, and B. R. Henry
Chem. Phys. 195, 129-141 (1995). 


13. Dependence of an acoustically non-resonant intracavity photoacoustic signal on sample and buffer gas pressure

B. J. Schattka, D. M. Turnbull, H. G. Kjaergaard, and B. R. Henry
J. Phys. Chem. 99, 6327-6332 (1995).


12. CH-stretching overtone spectra and intensities of vapor phase naphthalene     

H. G. Kjaergaard and B. R. Henry
J. Phys. Chem. 99 , 899-904 (1995). 


11. Ab initio calculation of dipole moment functions: application to vibrational band intensities of H2O

H. G. Kjaergaard and B. R. Henry
Mol. Phys. 83, 1099-1116 (1994).


 

10. Calculation of vibrational fundamental and overtone band intensities of H2O

H. G. Kjaergaard, B. R. Henry, H. Wei, S. Lefebvre, T. Carrington Jr., O. S. Mortensen, and M. L. Sage
J. Chem. Phys. 100, 6228-6239 (1994).

 


9. Intensities of CH- and CD-stretching overtones in 1,3-butadiene and 1,3-butadiene-d6       

H. G. Kjaergaard, D. M. Turnbull, and B. R. Henry
J. Chem. Phys. 99, 9438-9452 (1993). 


8. Intensity of CH- and NH-stretching transitions in the overtone spectra of cyclopropylamine

B. I. Niefer, H. G. Kjaergaard, and B. R. Henry
J. Chem. Phys. 99, 5682-5700 (1993). 


7. The local mode model and recent advances in laser based photoacoustic spectroscopy

B. R. Henry, H. G. Kjaergaard, B. I. Niefer, B. J. Schattka, and D. M. Turnbull
Can. J. Appl. Spectrosc. 38, 42-50 (1993).


 

6. The relative intensity contributions of axial and equatorial CH bonds in the local mode overtone spectra of cyclohexane

H. G. Kjaergaard and B. R. Henry
J. Chem. Phys. 96, 4841-4851 (1992).


5. Calculated intensity in the local mode overtone spectra of hydrogen peroxide

H. G. Kjaergaard, J. D. Goddard, and B. R. Henry
J. Chem. Phys.
95, 5556-5564 (1991).


4. Intensities in local mode overtone spectra of dimethyl ether and acetone

H. G. Kjaergaard, B. R. Henry and A. W. Tarr
J. Chem. Phys. 94, 5844-5854 (1991).


3. Intensities in local mode overtone spectra: Propane

H. G. Kjaergaard, H. Yu, B. J. Schattka, B. R. Henry and A. W. Tarr
J. Chem. Phys. 93, 6239-6248 (1990).


2. The quantum mechanical Hamiltonian in curvilinear coordinates: A simple derivation

H. G. Kjaergaard and O. S. Mortensen
Am. J. Phys. 58, 344-347 (1990), and the erratum ibid 59, 956 (1991). 


1. The nature of molecular vibrations selected by various excitation processes

H. G. Kjaergaard and O. S. Mortensen
Chem. Phys. 138, 237-244 (1989).


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