2012

  1. S. Jørgensen, Gas Phase Oxidation of Cresol Isomers Initiated by OH or NO3 Radical in the Presence of NO2. International Journal of Chemical Kinetics, (in press).
  2. V. Arcisauskaite, S. Knecht, S. P. A. Sauer and L. Hemmingsen, Fully relativistic coupled cluster and DFT study of electric field gradients at Hg in 199Hg compounds, Phys. Chem. Chem. Phys. (in press)
  3. I. Paidarová and S. P. A. Sauer, A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane, AIP Conf. Proc. (in press).
  4. A. Buczek, T. Kupka, S. P. A. Sauer and M. A. Broda, Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations, J. Mol. Model. (doi:10.1007/s00894-011-1262-6).
  5. Q. Kong, K. S. Kjaer, K. Haldrup, S. P. A. Sauer, T. B. van Driel, M. Christensen, M. M. Nielsen and M. Wulff, T heoretical Study of the Triplet Excited State of PtPOP and the Exciplexes M-PtPOP (M=Tl, Ag) in Solution and Comparison with Ultrafast X-ray Scattering Results, Chem. Phys. 393, 117-122 (2012)
  6. S. P. A. Sauer, J. Oddershede and J. R. Sabin, Theory and Calculation of Stopping Cross Sections of Nucleobases for Swift Ions in Radiation Damage to Biomolecular Systems, Biological and Medical Physics, Biomedical Engineering, G. G. Gómez-Tejedor and M.C. Fuss (eds.), Springer Science+Business Media B.V. 2012, Part 1, Chapter 12, pages 191-200

2011

  1. L. Du, H. G. Kjaergaard, FTIR and Theoretical Study of Dimethylamine Dimer in the Gas Phase. J. Phys. Chem. A 115, 12097–12104 (2011)
  2. A. L. Garden, L.Halonen, H. G. Kjaergaard, Widening of the hydrogen bonded OH-streching bands due to the wagging and OO-stretching modes in H2OH2O. Chem. Phys. Lett. 513, 167-172 (2011).
  3. B. J. Miller, J. R. Lane, H. G. Kjaergaard, Intramolecular OH-pi interactions in Alkenols and Alkenyols. Phys. Chem. Chem. Phys., 13, 14183-14193 (2011).
  4. J. D. Crounse, F. Paulot, H. G. Kjaergaard, P. O. Wennberg. Peroxy radical isomerization in the oxidation of isoprene. Phys. Chem. Chem. Phys., 13, 13607-13613 (2011).
  5. T. Kurten, J.R. Lane, S. Jørgensen, H. G. Kjaergaard, A computational study of the oxidation of SO2 to SO3 by gas-phase organic oxidants, J. Phys. Chem. A, 115, 8669-8681 (2011).
  6. 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, D. J. Nesbitt. Defining the Hydrogen Bond: An Account, Pure Appl. Chem. 83, 1619-36 (2011).
  7. 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, D. J. Nesbitt. Definition of the Hydrogen Bond, Pure Appl. Chem. 83, 1637-42 (2011).
  8. S. Hattori, S. O. Danielache, M. S. Johnson, J. A. Schmidt, H. G. Kjaergaard, S. Toyoda, Y. Ueno, N. Yoshida, Ultraviolet absorption cross sections of carbonyl sulfide isotopologues OC32S, OC33S, OC34S and O13CS: isotopic fractionation in photolysis and atmospheric implications. Atmos. Chem. Phys., 11, 10293-10303 (2011).
  9. C. Ebbesen-Jessen, A. Gross, J. Kongsted, S. Jørgensen, A Theoretical Investigation of Gas Phase NO3 Initiated Nitration of p-Cresol. Chem. Phys. 389, 39-46 (2011) 
  10. V. F. Andersen, T. A. Berhanu, E. J. K. Nilsson, S. Jørgensen, O. J. Nielsen, T. J. Wallington, M. S. Johnson, Atmospheric Chemistry of Two Biodiesel Model Compounds: Methyl Propionate and Ethyl Acetate. J. Phys. Chem. A, 115, 8906-8919 (2011).
  11. H. Kjær, S. P. A. Sauer and J. Kongsted, Benchmarking the multipole shielding polarizability / reaction field approach to solvation against QM/MM. Applications to the shielding constants of N-methylacetamide, J. Chem. Phys. 134, 044514 (2011) 11 pages.
  12. S. P. A. Sauer, David M. Bishop: Esteemed Colleague and Dear Friend, Int. J. Quantum Chem. 111, 723-724 (2011).
  13. S. P. A. Sauer, I. Paidarová, J. Oddershede, K. L. Bak and J. F. Ogilvie, Calculated rotational and vibrational g factors of LiH X 1Σ+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra, Int. J. Quantum Chem. 111, 736-752 (2011).
  14. H. Kjær, S. P. A. Sauer, J. Kongsted, Y. Yu. Rusakov, and L. B. Krivdin, Benchmarking SOPPA(CC2) for the calculation of indirect nuclear spin-spin coupling constants: Carbocycles, Chem. Phys. 381, 35-43 (2011).
  15. T. Kupka, M. Stachów, M. Nieradka, J. Kaminsky, T. Pluta and S. P. A. Sauer, From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) Complete Basis Set Limit Isotropic Nuclear Magnetic Shieldings via affordable DFT/CBS Calculations, Magn. Res. Chem. 49, 231-236 (2011).
  16. J. Bendix, C. Anthon, M. Schau-Magnussen, T. Brock-Nannestad, J. Vibenholt, M. Rehman and S. P. A. Sauer, Heterobimetallic Nitride Complexes Derived from Terminal Chromium(V) Nitride Complexes. Hyperfine Couplings which, Counterintuitively, Increase with Distance, Angew. Chem. Int. Ed. 50, 4480 -4483 (2011).
  17. G. I. Pagola, M. B. Ferraro, S. Pelloni, P. Lazzeretti, S. P. A. Sauer, Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy, Theor. Chem. Acc. 129, 359-366 (2011).
  18. E. Lindbäck, Ó. López, J. G. Fernández-Bolaños, S. P. A. Sauer and M. Bols, An isofagomine analogue with an amidine at the pseudoanomeric position, Org. Lett. 13, 2908-2911 (2011).
  19. S. P. A. Sauer, J. Oddershede and J. R. Sabin, Mean Excitation Energies for Biomolecules: Glycine to DNA, Adv. Quantum Chem. 62, 215-242 (2011).
  20. A. S. Christensen, S. P. A. Sauer and J. H. Jensen, Definitive benchmark study of ring current effects on amide proton chemical shifts, J. Chem. Theory Comput. 7, 2078-2084 (2011).
  21. V. Arcisauskaite, J. I. Melo, L. Hemmingsen and S. P. A. Sauer, Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods, J. Chem. Phys. 135, 044306 (2011) 11 pages.
  22. H. Kjær, S. P. A. Sauer and J. Kongsted, The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability / reaction field approach to solvation, J. Comput. Chem. 32, 3168-3174 (2011).
  23. S. P. A. Sauer, Molecular Electromagnetism. A Computational Chemistry Approach, Oxford University Press, (25. August 2011).

2010

  1. B. J. Miller, M. Yekutiel, A.H. Sodergren, D. L. Howard, M. E. Dunn, V. Vaida, H. G. Kjaergaard, Overtone Spectra of 2-mercaptoethanol and 1,2-ethanedithiol J. Phys. Chem. A. 114, 12692-12700 (2010).
  2. T. Kurten, J.R. Lane, S. Jørgensen, H. G. Kjaergaard, Nitrate radical addition-elimination reactions of atmospherically relevant sulfur-containing molecules, Phys. Chem. Chem. Phys. 12, 12833-12839 (2010).
  3. D. Mogensen, K.V. Mikkelsen, H. G. Kjaergaard, Calculated two-photon electronic transitions in sulfuric acid and its atmospheric relevance Chem. Phys. Letters 498, 18-21 (2010).
  4. M. Yekutiel, J. R. Lane, P. Gupta and H. G. Kjaergaard, Calculated Spectroscopy and Atmospheric Photodissociation of Phosphoric acid, J. Phys. Chem. A. 114, 7544-7552 (2010).
  5. P. Gupta, J. R. Lane and H. G. Kjaergaard, Molecular dynamic simulations of OH-stretching overtone induced photodissociation of fluorosulfonic and chlorosulfonic acid, Phys. Chem. Chem. Phys. 12, 8277-8284 (2010).
  6. J. R. Lane and H. G. Kjaergaard, XH-stretching overtone transitions calculated using explicitly correlated coupled cluster methods, J. Chem. Phys. 132, 17304 (2010) 11 pages.
  7. F. Paulot, J. D. Crounse, H. G. Kjaergaard, A. Kürten, J. M. St. Clair, J. H. Seinfeld, P. O. Wennberg. Response to Comment on "Unexpected epoxide formation in the gas-phase photooxidation of isoprene". Science 327, 644-c (2010).
  8. S. Jørgensen, H. G. Kjaergaard, Effect of hydration on the hydrogen abstraction reaction by HO in DMS and its oxidation products, J. Phys. Chem. A. 114, 4857-4863 (2010).
  9. T. Salmi, N. Runeberg, L. Halonen, J. R. Lane, H. G. Kjaergaard, Computational Vibrational and Electronic Spectroscopy of the water nitric oxide complex, J. Phys. Chem. A. 114, 4835-4842 (2010).
  10. S. Jørgensen, V. F. Andersen, E. J. K. Nilsson, O. J. Nielsen, M. S. Johnson, Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: structures, mechanisms, rates and temperature dependencies, Chem. Phys. Lett., 490, 116-222 (2010).
  11. K. Aidas, J. Kongsted, J. R. Sabin, J. Oddershede, K. V. Mikkelsen, and S. P. A. Sauer, The Effect of Solvation on the Mean Excitation Energy of Glycine, J. Phys. Chem. Lett. 1, 242-245 (2010).
  12. Y. Yu. Rusakov, L. B. Krivdin, S. P. A. Sauer, E. P. Levanova and G. G. Levkovskaya, Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes, Magn. Res. Chem. 48, 44-52 (2010).
  13. S. Bruun-Ghalbia, S. P. A. Sauer, J. Oddershede and J. R. Sabin, Mean Excitation Energies and Energy Deposition Characteristics of Bio-Organic Molecules, J. Phys. Chem. B 144, 633-637 (2010).
  14. S. Bruun-Ghalbia, S. P. A. Sauer, J. Oddershede and J. R. Sabin, Comparison of the Directional Characteristics of Swift Ion Excitation for Two Small Biomolecules: Glycine and Alanine, Eur. Phys. J. D 60, 71-76 (2010).
  15. M. R. Silva-Junior, S. P. A. Sauer, M. Schreiber and W. Thiel, Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2, Mol. Phys. 108, 453-465 (2010).
  16. A. Yachmenev, S. N. Yurchenko, I. Paidarová, P. Jensen, W. Thiel and S. P. A. Sauer, Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode, J. Chem. Phys. 132, 114305 (2010) 15 pages.
  17. P. F. Provasi and S. P. A. Sauer, Optimized Basis Sets for the Calculation of Indirect Nuclear Spin-Spin Coupling Constants Involving the Atoms B, Al, Si, P and Cl, J. Chem. Phys. 133, 054308 (2010) 10 pages.
  18. H. Kjær, S. P. A. Sauer and J. Kongsted, Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2) and SOPPA(CCSD) versus CCSD, J. Chem. Phys. 133, 144106 (2010) 13 pages.
  19. S. P. A. Sauer, Rotational g-factor and spin-rotation constant of CH+,J. Chem. Phys. 133, 171101 (2010) 4 pages.
  20. M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer and W. Thiel, Benchmarks of electronically excited states: Basis set effects on CASPT2 results, J. Chem. Phys. 133, 174318 (2010) 13 pages.
  21. J. R. Sabin, J. Oddershede, R. Cabrera-Trujillo, S. P. A. Sauer, E. Deumens, and Y. Öhrn, Stopping Power of Molecules for Fast Ions, Mol. Phys. 108, 2891-2897 (2010).
  22. S. P. A. Sauer, J. Oddershede and J. R. Sabin, The Mean Excitation Energies and Their Directional Characteristics for Energy Deposition by Swift Ions on the DNA and RNA Nucleobases, J. Phys. Chem. C 114, 20335-20341 (2010).

2009

  1. T. Salmi, H. G. Kjaergaard, L. Halonen, Calculation of overtone O-H stretching bands and intensities of the water trimer, J. Phys. Chem. A. 113, 9124-9132 (2009).
  2. F. Paulot, J. D. Crounse, H. G. Kjaergaard, A. Kürten, J. M. St. Clair, J. H. Seinfeld, P. O. Wennberg. Unexpected epoxide formation in the gas-phase photooxidation of isoprene. Science 325, 730-733 (2009).
  3. J. R. Lane and H. G. Kjaergaard, Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes, J. Chem. Phys. 131, 034307 (2009), 9 pages.
  4. B. J. Miller, D. L. Howard, J. R. Lane, H. G. Kjaergaard, M. E. Dunn, V. Vaida, The SH-stretching Vibrational Spectra of Ethanethiol and tert-butylthiol J. Phys. Chem. A. 113, 7576-7583 (2009).
  5. A. L. Garden, F. Paulot, J. D. Crounse, I. J. Maxwell-Cameron, P. O. Wennberg, H. G. Kjaergaard, Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates, Chem. Phys. Lett. 474, 45-50 (2009).
  6. L. F. McClintock, P. Bagaria, H. G. Kjaergaard, A.G. Blackman, Co(III) complexes of the type [(L)Co(O2CO)]+ (L = tripodal tetraamine ligand): Synthesis, structure, DFT calculations and 59Co NMR, Polyhedron 28, 1459-1468 (2009).
  7. F. Paulot, J. D. Crounse, H. G. Kjaergaard, J. H. Kroll, J. H. Seinfeld, P. O. Wennberg, Isoprene photooxidation: new insights into the production of acids and organic nitrates. Atmos. Chem. Phys. 9, 1479-1501 (2009).
  8. C. P. Ennis, J. R. Lane, H. G. Kjaergaard, A. McKinley Identification of the water amidogen radical complex J. Am. Chem. Soc. 131, 1358-1359 (2009).
  9. V. F. Andersen, E. J. K. Nilsson, S. Jørgensen, O. J. Nielsen, M. S. Johnson, Methyl Acetate Reaction with OH and Cl: Reaction Rates and Products for a Biodiesel Analogue, Chem. Phys. Lett., 472, 23-29 (2009).
  10. S. Jørgensen and A. Gross, Theoretical investigation of reactions between ammonia and precursors from the ozonolysis of ethane, Chem. Phys., 369, 8-15 (2009).
  11. S. Jørgensen and A. Gross, Theoretical investigation of the reaction between carbonyl oxides and ammonia, J. Phys. Chem. A, 113, 10284-10290 (2009).
  12. D.L. Thomsen and S. Jørgensen, A theoretical study of the kinetics of OH radical addition to halogen substituted propenes, Chem. Phys. Lett., 481, 29-33 (2009).
  13. H. Kjær and S. P. A. Sauer, On the Relation between the Non-adiabatic Vibrational Reduced Mass and the Electric Dipole Moment Gradient of a Diatomic Molecule, Theor. Chem. Acc. 122, 137-143 (2009).
  14. S. P. A. Sauer, M. Schreiber, M. R. Silva-Junior and W. Thiel, Benchmarks for electronically excited states: A comparison of noniterative and iterative triples corrections in linear response coupled cluster methods - CCSDR(3) versus CC3, J. Chem. Theory Comput. 5, 555-564 (2009).
  15. P. F. Provasi and S. P. A. Sauer, Analysis of Isotope Effects in NMR One-bond Indirect Nuclear Spin-spin Coupling Constants in Terms of Localized Molecular Orbitals, Phys. Chem. Chem. Phys. 11, 3987-3995 (2009).
  16. A. Møgelhøj, K. Aidas, K. V. Mikkelsen, S. P. A. Sauer and J. Kongsted, Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics, J. Chem. Phys. 130, 134508 (2009) 12 pages.
  17. E. D. Hedegård, J. Bendix and S. P. A. Sauer, Partial Charges as Reactivity Descriptors for Nitrido Complexes, J. Mol. Struct. THEOCHEM 913, 1-7 (2009).
  18. H. H. Falden, K. R. Falster-Hansen, K. L. Bak, S. Rettrup and S. P. A. Sauer, Benchmarking second order methods for the calculation of vertical electronic excitation energies: Valence and Rydberg states in polycyclic aromatic hydrocarbons, J. Phys. Chem. A 113, 11995-12012 (2009).