User menu

From atoms to biomolecules: A fruitful perspective

Bibliographic reference Cauët, E. ; Carette, T. ; Lauzin, Clément ; Li, J.G. ; Loreau, J. ; et. al. From atoms to biomolecules: A fruitful perspective. In: Theoretical Chemistry Accounts : theory, computation and modeling, Vol. 131, no.8, p. 1-17 (2012)
Permanent URL
  1. Aboussaïd A., Godefroid M. R., Jönsson P., Froese Fischer C., Multiconfigurational Hartree-Fock calculations of hyperfine-induced transitions in heliumlike ions, 10.1103/physreva.51.2031
  2. Andrae D., H�u�ermann U., Dolg M., Stoll H., Preu� H., Energy-adjustedab initio pseudopotentials for the second and third row transition elements, 10.1007/bf01114537
  3. Arnau A., Aumayr F., Echenique P.M., Grether M., Heiland W., Limburg J., Morgenstern R., Roncin P., Schippers S., Schuch R., Stolterfoht N., Varga P., Zouros T.J.M., Winter H.P., Interaction of slow multicharged ions with solid surfaces, 10.1016/s0167-5729(97)00002-2
  4. Aumayr F., Kurz H., Schneider D., Briere M. A., McDonald J. W., Cunningham C. E., Winter HP., Emission of electrons from a clean gold surface induced by slow, very highly charged ions at the image charge acceleration limit, 10.1103/physrevlett.71.1943
  5. Bacchus-Montabonel Marie-Christine, Vaeck Nathalie, Lasorne Benjamin, Desouter-Lecomte Michèle, Non-adiabatic effects in the photodissociation of bromoacetyl chloride, 10.1016/s0009-2614(03)00606-7
  6. Bader R (1994) Atoms in molecules: a quantum theory. Oxford University Press, USA
  7. Baloı̈tcha E., Desouter-Lecomte M., Bacchus-Montabonel M.-C., Vaeck N., Wave packet methods for charge exchange processes in ion-atom collisions, 10.1063/1.1367378
  8. Bartlett Rodney J., The coupled-cluster revolution, 10.1080/00268976.2010.531773
  9. Bartlett Rodney J., Ab initioDFT and its role in electronic structure theory, 10.1080/00268976.2010.532818
  10. Blondel Christophe, Delsart Christian, Dulieu François, The Photodetachment Microscope, 10.1103/physrevlett.77.3755
  11. Blondel C., Delsart C., Valli C., Yiou S., Godefroid M. R., Van Eck S., Electron affinities of16O,17O,18O,the fine structure of16O−,and the hyperfine structure of17O−, 10.1103/physreva.64.052504
  12. Borgoo A., Scharf O., Gaigalas G., Godefroid M., Multiconfiguration electron density function for the ATSP2K-package, 10.1016/j.cpc.2009.10.014
  13. Borgoo A, Godefroid M, Geerlings P (2011) In: Hoggan P, Brändas E, Maruani J, Delgado-Barrio PPG (eds) Advances in the theory of quantum systems in chemistry and physics, progress in theoretical chemistry and physics, B22, chap 9, Springer, Dordrecht, pp 139–171
  14. Boudon V., Pirali O., Roy P., Brubach J.-B., Manceron L., Vander Auwera J., The high-resolution far-infrared spectrum of methane at the SOLEIL synchrotron, 10.1016/j.jqsrt.2010.02.006
  15. Boys S.F., Bernardi F., The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, 10.1080/00268977000101561
  16. Brage Tomas, Fischer Charlotte Froese, Vaeck Nathalie, Godefroid Michel, Hibbert Alan, Core polarization in Ca I and Ca II, 10.1088/0031-8949/48/5/006
  17. Brage Tomas, Judge Philip G., Aboussaid Abdellatif, Godefroid Michel R., Jonsson Per, Ynnerman Anders, Froese Fischer Charlotte, Leckrone David S., Hyperfine Induced Transitions as Diagnostics of Isotopic Composition and Densities of Low‐Density Plasmas, 10.1086/305690
  18. Brage Tomas, Judge Philip G., Proffitt Charles R., Determination of Hyperfine-Induced Transition Rates from Observations of a Planetary Nebula, 10.1103/physrevlett.89.281101
  19. Buijsse B., van der Zande W. J., Eppink A. T. J. B., Parker D. H., Lewis B. R., Gibson S. T., Angular distributions for photodissociation of O2 in the Herzberg continuum, 10.1063/1.476141
  20. Carette Thomas, Drag Cyril, Scharf Oliver, Blondel Christophe, Delsart Christian, Froese Fischer Charlotte, Godefroid Michel, Isotope shift in the sulfur electron affinity: Observation and theory, 10.1103/physreva.81.042522
  21. Carette T., Nemouchi M., Jönsson P., Godefroid M., Saturation spectra of low lying states of Nitrogen: reconciling experiment with theory, 10.1140/epjd/e2010-00241-2
  22. Carette T., Godefroid M. R., Theoretical study of theC−4S3/2oand2D3/2,5/2obound states and C ground configuration: Fine and hyperfine structures, isotope shifts, and transition probabilities, 10.1103/physreva.83.062505
  23. Carette T, Li J, Nemouchi M, Godefroid M (2012) Phys Rev A (work in progress)
  24. Casado Miguel A., Pérez-Torrente Jesús J., Ciriano Miguel A., Oro Luis A., Orejón Arantxa, Claver Carmen, Early−Late Heterotetranuclear Complexes (TiRh3) with Bridging Sulfido Ligands:  Ligand Replacement Reactions and Catalytic Activity in Hydroformylation of Olefins, 10.1021/om990155j
  25. Cassam-Chenaı̈ P., Ab initio predictions for the Q-branch of the methane vibrational ground state, 10.1016/s0022-4073(03)00157-2
  26. Cassam-Chenaï P., Liévin J., Alternative perturbation method for the molecular vibration–rotation problem, 10.1002/qua.10556
  27. Cassam-Chenaï P., Liévin J., The VMFCI method: A flexible tool for solving the molecular vibration problem, 10.1002/jcc.20374
  28. Cassam-Chenaï P., Bouret Y., Rey M., Tashkun S. A., Nikitin A. V., Tyuterev VL. G., Ab initio effective rotational Hamiltonians: A comparative study, 10.1002/qua.23183
  29. Cassam-Chenaï P., Liévin J., Ab initio calculation of the rotational spectrum of methane vibrational ground state, 10.1063/1.4705278
  30. Cauët Emilie, Dehareng Dominique, Liévin Jacques, Ab Initio Study of the Ionization of the DNA Bases:  Ionization Potentials and Excited States of the Cations, 10.1021/jp0617625
  31. Cauët Emilie, Liévin Jacques, Radical Cations of the Nucleic Bases and Radiation Damage to DNA: Ab Initio Study, Advances in Quantum Chemistry (2007) ISBN:9780120348527 p.121-147, 10.1016/s0065-3276(06)52006-4
  32. Cauët Emilie, Liévin Jacques, Ab Initio Study of the Electron Transfer in an Ionized Stacked Complex of Guanines, 10.1021/jp902426p
  33. Cauët Emilie, Valiev Marat, Weare John H., Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment, 10.1021/jp9120723
  34. Cauët Emilie, Bogatko Stuart, Mugeniwabagara Epiphanie, Fusaro Luca, Kirsch-De Mesmaeker Andrée, Luhmer Michel, Vaeck Nathalie, Density Functional Theory Interpretation of the1H Photo-Chemically Induced Dynamic Nuclear Polarization Enhancements Characterizing Photoreduced Polyazaaromatic Ru(II) Coordination Complexes, 10.1021/ic100636j
  35. Cauët E (2011) In: Marissa J, Campbell (eds) Quantum mechanical methods related to ionization of nucleic acid bases. Nova Publishers, New York
  36. Cauët Emilie, Unique Hole-Trapping Property of the Human Telomere Sequence, 10.1080/07391102.2011.10507405
  37. Cheung A.S.-C., Yoshino K., Parkinson W.H., Guberman S.L., Freeman D.E., Absorption cross section measurements of oxygen in the wavelength region 195–241 nm of the Herzberg continuum, 10.1016/0032-0633(86)90011-5
  38. Close David M., Calculation of the Ionization Potentials of the DNA Bases in Aqueous Medium, 10.1021/jp046660y
  39. Close David M., Crespo-Hernández Carlos E., Gorb Leonid, Leszczynski Jerzy, The Influence of Microhydration on the Ionization Energy Thresholds of Uracil and Thymine, 10.1021/jp053235b
  40. Close David M., Crespo-Hernández Carlos E., Gorb Leonid, Leszczynski Jerzy, Influence of Microhydration on the Ionization Energy Thresholds of Thymine:  Comparisons of Theoretical Calculations with Experimental Values, 10.1021/jp061064k
  41. Colin R., de Greef D., Goethals P., Verhaegen G., The ionization potential of the BeH molecule, 10.1016/0009-2614(74)80334-9
  42. Colson Anny Odile, Besler Brent, Sevilla Michael D., Ab initio molecular orbital calculations on DNA radical ions. 4. Effect of hydration on electron affinities and ionization potentials of base pairs, 10.1021/j100153a067
  43. Crespo-Hernández Carlos E., Arce Rafael, Ishikawa Yasuyuki, Gorb Leonid, Leszczynski Jerzy, Close David M., Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution, 10.1021/jp049270k
  44. Crespo-Hernández Carlos E., Close David M., Gorb Leonid, Leszczynski Jerzy, Determination of Redox Potentials for the Watson−Crick Base Pairs, DNA Nucleosides, and Relevant Nucleoside Analogues, 10.1021/jp0684224
  45. Cumberland Robert W., Weinberger Michelle B., Gilman John J., Clark Simon M., Tolbert Sarah H., Kaner Richard B., Osmium Diboride, An Ultra-Incompressible, Hard Material, 10.1021/ja043806y
  46. Cunha de Miranda Bárbara K., Alcaraz Christian, Elhanine Mohamed, Noller Bastian, Hemberger Patrick, Fischer Ingo, Garcia Gustavo A., Soldi-Lose Héloïse, Gans Bérenger, Vieira Mendes Luiz A., Boyé-Péronne Séverine, Douin Stéphane, Zabka Jan, Botschwina Peter, Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations†, 10.1021/jp909422q
  47. Delsaut M (2012) Ph.D. thesis, Université libre de Bruxelles (work in progress)
  48. Deroo Stéphanie, Le Gac Stéphane, Ghosh Sumana, Villien Mathilde, Gerbaux Pascal, Defrancq Eric, Moucheron Cécile, Dumy Pascal, Kirsch-De Mesmaeker Andrée, Oligonucleotide Duplexes with Tethered Photoreactive Ruthenium(II) Complexes: Influence of the Ligands and Their Linker on the Photoinduced Electron Transfer and Crosslinking Processes of the Two Strands, 10.1002/ejic.200801083
  49. Desclaux J P, Moser C M, Verhaegen G, Relativistic energies of excited states of atoms and ions of the second period, 10.1088/0022-3700/4/3/003
  50. Dian A (2002) PhD thesis, Université Libre de Bruxelles
  51. Didriche Keevin, Herman Michel, A four-atom molecule at the forefront of spectroscopy, intramolecular dynamics and astrochemistry: Acetylene, 10.1016/j.cplett.2010.07.031
  52. Didriche K., Lauzin C., Földes T., de Ghellinck D'Elseghem Vaernewijck X., Herman M., The FANTASIO+ set-up to investigate jet-cooled molecules: focus on overtone bands of the acetylene dimer, 10.1080/00268976.2010.489525
  53. Domcke Wolfgang, Yarkony David R, Köppel Horst, Conical Intersections : Theory, Computation and Experiment, ISBN:9789814313445, 10.1142/7803
  54. Dunning Thom H., Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, 10.1063/1.456153
  55. Elias Benjamin, Kirsch-De Mesmaeker Andrée, Photo-reduction of polyazaaromatic Ru(II) complexes by biomolecules and possible applications, 10.1016/j.ccr.2005.11.011
  56. Fano U., Interaction between Configurations with Several Open Shells, 10.1103/physrev.140.a67
  57. Feller David, Application of systematic sequences of wave functions to the water dimer, 10.1063/1.462652
  58. Feyer Vitaliy, Plekan Oksana, Richter Robert, Coreno Marcello, Vall-llosera Gemma, Prince Kevin C., Trofimov Alexander B., Zaytseva Irina L., Moskovskaya Tatyana E., Gromov Evgeniy V., Schirmer Jochen, Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study, 10.1021/jp900998a
  59. Folkerts L., Das J., Bergsma S.W., Morgenstern R., Three-electron Auger processes observed in collisions of bare ions on a metal surface, 10.1016/0375-9601(92)90163-g
  60. Froese Fischer C (1977) The Hartree–Fock method for atoms. A numerical approach. Wiley, New York
  61. Froese Fischer Charlotte, Tachiev Georgio, Gaigalas Gediminas, Godefroid Michel R., An MCHF atomic-structure package for large-scale calculations, 10.1016/j.cpc.2007.01.006
  62. Gaardsted J O, Andersen T, Haugen H K, Hansen J E, Vaeck N, Multiphoton spectroscopy of doubly excited autoionizing states of Ca, 10.1088/0953-4075/24/20/008
  63. Gaidamauskas E, Nazé C, Rynkun P, Gaigalas G, Jönsson P, Godefroid M, Tensorial form and matrix elements of the relativistic nuclear recoil operator, 10.1088/0953-4075/44/17/175003
  64. Gaigalas Gediminas, Fischer Charlotte Froese, Extension of the HF program to partially filled f-subshells, 10.1016/0010-4655(96)00092-6
  65. Gao Jiali, Truhlar Donald G., QUANTUMMECHANICALMETHODS FORENZYMEKINETICS, 10.1146/annurev.physchem.53.091301.150114
  66. Gibb E. L., Van Brunt K. A., Brittain S. D., Rettig T. W., Warm HCN, C2H2, and CO in the Disk of GV Tau, 10.1086/513502
  67. Godefroid M, Berger J J, Verhaegen G, A priori calculation of atomic oscillator strengths using correlated transition states, 10.1088/0022-3700/9/13/007
  68. Godefroid M, Lievin J, Metz J Y, Brillouin's theorem for complex atomic configurations, 10.1088/0022-3700/20/14/004
  69. Godefroid M., Lievin J., Metz J.-Y., Symmetry adapted formulation of the generalized Brillouin theorem, 10.1002/qua.560400207
  70. Godefroid Michel R., J?nsson Per, Fischer Charlotte Froese, Atomic Structure Variational Calculations in Spectroscopy , 10.1238/physica.topical.078a00033
  71. Godefroid M, Fischer C Froese, Jönsson P, Non-relativistic variational calculations of atomic properties in Li-like ions: LiIto OVI, 10.1088/0953-4075/34/6/308
  72. Golubeva Anna A., Krylov Anna I., The effect of π-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation, 10.1039/b817284f
  73. Grabowski Ireneusz, Lotrich Victor, Hirata So, Ab initioDFT – the seamless connection between WFT and DFT, 10.1080/00268976.2010.523441
  74. Grant Ian, Relativistic Atomic Structure, Springer Handbook of Atomic, Molecular, and Optical Physics (2006) ISBN:9780387208022 p.325-357, 10.1007/978-0-387-26308-3_22
  75. Relativistic Quantum Theory of Atoms and Molecules, ISBN:9780387346717, 10.1007/978-0-387-35069-1
  76. Hansen J E, Bentley M, Hart H W van der, Landtman M, Lister G M S, Shen Y-T, Vaeck N, The introduction of B-spline basis sets in atomic structure calculations, 10.1088/0031-8949/1993/t47/001
  77. Hanus Michal, Ryjáček Filip, Kabeláč Martin, Kubař Tomáš, Bogdan Tetyana V., Trygubenko Semen A., Hobza Pavel, Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine:  Surprising Stabilization of Rare Tautomers in Aqueous Solution, 10.1021/ja034245y
  78. Hansen Jørgen E, Schraa Olaf, Vaeck Nathalie, Calculations of Auger Energies and Autoionisation Rates for KLL LMM Transitions lnvolved in the Neutralisation of Nitrogen lons at Surfaces, 10.1088/0031-8949/1992/t41/007
  79. Hart H W Van der, Vaeck N, Hansen J E, Radiative stabilization in double-electron capture to 4l4l' and 4l5l' states in O6+, 10.1088/0953-4075/27/15/023
  80. Hart H W van der, Vaeck N, Hansen J E, Radiative stabilization of the doubly-excited 4l4l' and 4l5l' singlet terms in Ne8+, 10.1088/0953-4075/28/24/007
  81. Helgaker Trygve, Klopper Wim, Koch Henrik, Noga Jozef, Basis-set convergence of correlated calculations on water, 10.1063/1.473863
  82. Heller A (2000) Spiers memorial lecture. On the hypothesis of cathodic protection of genes. Faraday Discussions 116:1–13.
  83. Herman J. R., Mentall J. E., O2absorption cross sections (187–225 nm) from stratospheric solar flux measurements, 10.1029/jc087ic11p08967
  84. Herman Leslie, Ghosh Sumana, Defrancq Eric, Mesmaekera Andrée Kirsch-De, Ru(II) complexes and light: molecular tools for biomolecules, 10.1002/poc.1355
  85. Jennerich R. M., Keiser A. N., Tate D. A., Hyperfine structure and isotope shifts in near-infrared transitions of atomic nitrogen, 10.1140/epjd/e2006-00132-1
  86. Kotzé T.C., Coetzer F.J., Van Der Westhuizen P., Radiative lifetime measurements of the 3p 3S1 energy level in O III, 10.1016/0022-4073(86)90072-5
  87. Jenouvrier A, Mérienne MF, Coquart B, Carleer M, Fally S, Vandaele AC, Hermans C, Colin R (1999) J Mol Struct 198:136
  88. Johnston Harold S., Paige Mark, Yao Francis, Oxygen absorption cross sections in the herzberg continuum and between 206 and 327 K, 10.1029/jd089id07p11661
  89. Johnson W (2010) Can J Phys 99:1–9
  90. Jönsson P., He X., Froese Fischer C., Grant I.P., The grasp2K relativistic atomic structure package, 10.1016/j.cpc.2007.06.002
  91. Jönsson P, Carette T, Nemouchi M, Godefroid M, Ab initiocalculations of14N and15N hyperfine structures, 10.1088/0953-4075/43/11/115006
  92. Jönsson P, Gaigalas G, Bieroń J, Froese Fischer C, Grant I (2012) Comput Phys Commun (submitted)
  93. Kaner R, Gilman J (2010) Osmium diboride compounds and their uses. Patent US 7,645,308 B2
  94. Kendall Rick A., Dunning Thom H., Harrison Robert J., Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions, 10.1063/1.462569
  95. Knowles Peter J., Werner Hans-Joachim, Internally contracted multiconfiguration-reference configuration interaction calculations for excited states, 10.1007/bf01117405
  96. Kostko Oleg, Bravaya Ksenia, Krylov Anna, Ahmed Musahid, Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations, 10.1039/b921498d
  97. Langhoff R, Davidson ER (1974) J Chem Phys 8:62
  98. Lasorne B., Bacchus-Montabonel M.-C., Vaeck N., Desouter-Lecomte M., Nonadiabatic interactions in wave packet dynamics of the bromoacetyl chloride photodissociation, 10.1063/1.1633759
  99. Lauzin C., Didriche K., Macko P., Demaison J., Liévin J., Herman M., 12C2H2−Ar van der Waals complex, 10.1021/jp8077908
  100. Lauzin C, Didriche K (2011) Phys Chem Chem Phys 751:2359
  101. Lauzin C, Cauët E, Demaison J, Herman M, Stoll H, Liévin J (2012) Mol Phys (submitted)
  102. Lefèvre Franck, Forget François, Observed variations of methane on Mars unexplained by known atmospheric chemistry and physics, 10.1038/nature08228
  103. Le Gac Stéphane, Rickling Stéphane, Gerbaux Pascal, Defrancq Eric, Moucheron Cécile, Kirsch-De Mesmaeker Andrée, A Photoreactive Ruthenium(II) Complex Tethered to a Guanine-Containing Oligonucleotide: A Biomolecular Tool that Behaves as a “Seppuku Molecule”, 10.1002/anie.200804503
  104. Li J, Gaigalas G, Godefroid M (2012) Comput Phys Commun (work in progress)
  105. Lievin Jacques, Breulet Jacques, Clercq Philippe, Metz Jean -Yves, A simplified method for molecular correlation energy calculations by separation into internal and non-internal parts. Application to multiconfigurational zeroth-order wavefunctions, 10.1007/bf02394731
  106. Li�vin Jacques, Vaeck Nathalie, Use of symmetry-adapted Brillouin theorem to analyze the variational content of molecular wave functions along potential energy surfaces: Application to BH2 and PO2, 10.1002/(sici)1097-461x(1997)62:5<521::aid-qua9>;2-y
  107. Liévin J., Demaison J., Herman M., Fayt A., Puzzarini C., Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: Influence of relativisitic effects and of the diagonal Born–Oppenheimer corrections, 10.1063/1.3553203
  108. Lin Hai, Truhlar Donald G., QM/MM: what have we learned, where are we, and where do we go from here?, 10.1007/s00214-006-0143-z
  109. Lindgren B, Olofsson G Astron (1980) Astrophysics 84:300–303
  110. Loreau J., Sodoga K., Lauvergnat D., Desouter-Lecomte M., Vaeck N., Ab initiocalculation ofH+He+charge-transfer cross sections for plasma physics, 10.1103/physreva.82.012708
  111. Loreau J., Liévin J., Vaeck N., Radiative lifetime of the a Σ3+ state of HeH+ from ab initio calculations, 10.1063/1.3481782
  112. Loreau Jérôme, Liévin Jacques, Palmeri Patrick, Quinet Pascal, Vaeck Nathalie, Ab initiocalculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations, 10.1088/0953-4075/43/6/065101
  113. Loreau J., Ryabchenko S., Dalgarno A., Vaeck N., Isotope effect in charge-transfer collisions of H with He+, 10.1103/physreva.84.052720
  114. Loreau J., Lecointre J., Urbain X., Vaeck N., Rovibrational analysis of the XUV photodissociation of HeH+ions, 10.1103/physreva.84.053412
  115. Malmqvist Per �ke, Calculation of transition density matrices by nonunitary orbital transformations, 10.1002/qua.560300404
  116. Marian Christel M., The Guanine Tautomer Puzzle:  Quantum Chemical Investigation of Ground and Excited States, 10.1021/jp068620v
  117. Mons Michel, Piuzzi François, Dimicoli Iliana, Gorb Leonid, Leszczynski Jerzy, Near-UV Resonant Two-Photon Ionization Spectroscopy of Gas Phase Guanine:  Evidence for the Observation of Three Rare Tautomers, 10.1021/jp063738x
  118. Naviliat-Cuncic O (2012) Laboratoire de Physique Corpusculaire, U.d.C.B.N.: private communication
  119. Nikitin AV, Rey M, Tyuterev VG (2011) Chem Phys 501:179
  120. Ndong M., Bomble L., Sugny D., Justum Y., Desouter-Lecomte M., NOT gate in acis-transphotoisomerization model, 10.1103/physreva.76.043424
  121. de Oliveira Glênisson, Martin Jan M. L., de Proft Frank, Geerlings Paul, Electron affinities of the first- and second-row atoms: Benchmarkab initioand density-functional calculations, 10.1103/physreva.60.1034
  122. Olsen Jeppe, Godefroid Michel R., Jönsson Per, Malmqvist Per Åke, Fischer Charlotte Froese, Transition probability calculations for atoms using nonorthogonal orbitals, 10.1103/physreve.52.4499
  123. Palmeri P, Quinet P, Zitane N, Vaeck N, Calculation of Auger rates for complex hollow-atom configurations, 10.1088/0953-4075/34/21/305
  124. Pellegrini Philippe, Vranckx Stéphane, Desouter-Lecomte Michèle, Implementing quantum algorithms in hyperfine levels of ultracold polar molecules by optimal control, 10.1039/c1cp21184f
  125. Perrier Sandrine, Mugeniwabagara Epiphanie, Kirsch-De Mesmaeker Andrée, Hore P. J., Luhmer Michel, Exploring Photoreactions between Polyazaaromatic Ru(II) Complexes and Biomolecules by Chemically Induced Dynamic Nuclear Polarization Measurements, 10.1021/ja9024287
  126. Peterson Kirk A., Figgen Detlev, Goll Erich, Stoll Hermann, Dolg Michael, Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements, 10.1063/1.1622924
  127. Pieniazek Piotr A., Krylov Anna I., Bradforth Stephen E., Electronic structure of the benzene dimer cation, 10.1063/1.2749506
  128. Pieniazek Piotr A., Bradforth Stephen E., Krylov Anna I., Charge localization and Jahn–Teller distortions in the benzene dimer cation, 10.1063/1.2969107
  129. Pirre Michel, Rigaud Pierre, Huguenin Daniel, New in-situ measurements of the absorption cross-sections of O2in the Herzberg Continuum, 10.1029/gl011i012p01199
  130. Prat Ferran, Houk K. N., Foote Christopher S., Effect of Guanine Stacking on the Oxidation of 8-Oxoguanine in B-DNA, 10.1021/ja972331q
  131. Puzzarini Cristina, Heckert Miriam, Gauss Jürgen, The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms, 10.1063/1.2912941
  132. Ram R. S., Liévin J., Bernath P. F., Fourier transform infrared emission spectroscopy and ab initio calculations on RuN, 10.1063/1.477275
  133. Ram R. S., Liévin J., Bernath P. F., Fourier transform emission spectroscopy and ab initio calculations on OsN, 10.1063/1.479630
  134. Ram R.S., Liévin J., Bernath P.F., Emission Spectroscopy and Ab Initio Calculations on IrN, 10.1006/jmsp.1999.7911
  135. Ram R.S., Adam A.G., Tsouli A., Liévin J., Bernath P.F., High-Resolution Spectroscopy and Ab Initio Calculations on HfCl, 10.1006/jmsp.2000.8120
  136. Ram R. S., Adam A. G., Sha W., Tsouli A., Liévin J., Bernath P. F., The electronic structure of ZrCl, 10.1063/1.1343904
  137. Ram RS, Liévin J, Bernath PF (2009) J Mol Spectrosc 256
  138. Reinhold Elmar, Ubachs * Wim, Heavy Rydberg states, 10.1080/00268970500050621
  139. Riley Kevin E., Pitoňák Michal, Černý Jiří, Hobza Pavel, On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations, 10.1021/ct900376r
  140. Rooman Marianne, Liévin Jacky, Buisine Eric, Wintjens René, Cation–π/H-bond Stair Motifs at Protein–DNA Interfaces, 10.1016/s0022-2836(02)00263-2
  141. Rooman Marianne, Cauët Emilie, Liévin Jacques, Wintjens René, Conformations Consistent with Charge Migration Observed in DNA and RNA X-ray Structures, 10.1080/073911011010524985
  142. Rothman L.S., Gordon I.E., Barbe A., Benner D.Chris, Bernath P.F., Birk M., Boudon V., Brown L.R., Campargue A., Champion J.-P., Chance K., Coudert L.H., Dana V., Devi V.M., Fally S., Flaud J.-M., Gamache R.R., Goldman A., Jacquemart D., Kleiner I., Lacome N., Lafferty W.J., Mandin J.-Y., Massie S.T., Mikhailenko S.N., Miller C.E., Moazzen-Ahmadi N., Naumenko O.V., Nikitin A.V., Orphal J., Perevalov V.I., Perrin A., Predoi-Cross A., Rinsland C.P., Rotger M., Šimečková M., Smith M.A.H., Sung K., Tashkun S.A., Tennyson J., Toth R.A., Vandaele A.C., Vander Auwera J., The HITRAN 2008 molecular spectroscopic database, 10.1016/j.jqsrt.2009.02.013
  143. Saito Isao, Takayama Masami, Sugiyama Hiroshi, Nakatani Kazuhiko, Tsuchida Akira, Yamamoto Masahide, Photoinduced DNA Cleavage via Electron Transfer: Demonstration That Guanine Residues Located 5' to Guanine Are the Most Electron-Donating Sites, 10.1021/ja00128a050
  144. Saito Isao, Takayama Masami, Sugiyama Hiroshi, Nakamura Takashi, Design of photochemical DNA-cleaving molecules via electron transfer, 10.1016/s1010-6030(97)00051-8
  145. Saito Isao, Nakamura Takashi, Nakatani Kazuhiko, Yoshioka Yasunori, Yamaguchi Kizashi, Sugiyama Hiroshi, Mapping of the Hot Spots for DNA Damage by One-Electron Oxidation: Efficacy of GG Doublets and GGG Triplets as a Trap in Long-Range Hole Migration, 10.1021/ja981888i
  146. Saito Isao, Nakamura Takashi, Nakatani Kazuhiko, Mapping of Highest Occupied Molecular Orbitals of Duplex DNA by Cobalt-Mediated Guanine Oxidation, 10.1021/ja993891n
  147. Sang C. C., Jiao Y. F., Sun Y., Gou B. C., Energies, Auger and radiative probabilities of the doubly-excited 1s23l3l′ states for Be-like neon, 10.1140/epjd/e2011-20179-y
  148. Shabaev V M, Artemyev A N, Relativistic nuclear recoil corrections to the energy levels of multicharged ions, 10.1088/0953-4075/27/7/006
  149. Shardanand, Prasad Rao AD (1977) J Quant Spectrosc Radiat Transfer 17:433
  150. Shukla M.K., Leszczynski Jerzy, Spectral origins and ionization potentials of guanine tautomers: Theoretical elucidation of experimental findings, 10.1016/j.cplett.2006.08.037
  151. Sodoga K., Loreau J., Lauvergnat D., Justum Y., Vaeck N., Desouter-Lecomte M., Photodissociation of theHeH+ion into excited fragments(n=2,3)by time-dependent methods, 10.1103/physreva.80.033417
  152. Soorkia Satchin, Shafizadeh Niloufar, Liévin Jacques, Gaveau Marc-André, Pothier Christophe, Mestdagh Jean-Michel, Soep Benoît, Field Robert W., Determination of the Ground Electronic State in Transition Metal Halides: ZrF, 10.1021/jp2004997
  153. Šponer Jiří, Jurečka Petr, Hobza Pavel, Base Stacking and Base Pairing, Computational Studies of RNA and DNA ISBN:9781402047947 p.343-388, 10.1007/978-1-4020-4851-3_14
  154. Šponer Jiří, Riley Kevin E., Hobza Pavel, Nature and magnitude of aromatic stacking of nucleic acid bases, 10.1039/b719370j
  155. Sugiyama Hiroshi, Saito Isao, Theoretical Studies of GG-Specific Photocleavage of DNA via Electron Transfer:  Significant Lowering of Ionization Potential and 5‘-Localization of HOMO of Stacked GG Bases in B-Form DNA, 10.1021/ja9609821
  156. Sugny D., Bomble L., Ribeyre T., Dulieu O., Desouter-Lecomte M., Rovibrational controlled-NOT gates using optimized stimulated Raman adiabatic passage techniques and optimal control theory, 10.1103/physreva.80.042325
  157. Tao Fu‐Ming, Pan Yuh‐Kang, Mo/ller–Plesset perturbation investigation of the He2 potential and the role of midbond basis functions, 10.1063/1.463852
  158. Tate DA, Aturaliye DN (1997/09/1/) Phys Rev A 56:1844
  159. Treadway Christopher R., Hill Michael G., Barton Jacqueline K., Charge transport through a molecular π-stack: double helical DNA, 10.1016/s0301-0104(02)00447-0
  160. Trofimov A B, Schirmer J, Kobychev V B, Potts A W, Holland D M P, Karlsson L, Photoelectron spectra of the nucleobases cytosine, thymine and adenine, 10.1088/0953-4075/39/2/007
  161. Vaeck N, Hansen J E, Calculations for 1s23l3l' states in C2+, N3+, O4+, Ne6+and Xe50+, 10.1088/0953-4075/22/20/007
  162. Vaeck N, Hansen J E, Lifetimes of multiply-excited states in nitrogen, 10.1088/0953-4075/24/19/001
  163. Vaeck N, Hansen J E, Calculations of autoionization rates for double-Auger decay of multiply-excited states in nitrogen, 10.1088/0953-4075/25/17/013
  164. Vaeck Nathalie, Hansen Jørgen E., Auger decay of slow highly-ionised ions neutralised at surfaces, 10.1016/0039-6028(92)91316-4
  165. Vaeck N, Hansen JE (1992) J Phys B At Mol Phys 25:3613–3619
  166. Vaeck N, Hansen J E, Competition between radiative and non-radiative decay processes in triply-excited 3131'nl" and doubly-excited 2lnl' states in nitrogen ions, 10.1088/0953-4075/25/15/009
  167. Vaeck N, Hansen J E, Auger decay of hollow nitrogen atoms, 10.1088/0953-4075/28/16/008
  168. Vaeck Nathalie, Desouter-Lecomte Michèle, Liévin Jacques, Non-adiabatic wavepacket dynamics for charge-exchange processes in ion-atom collisions: application to, 10.1088/0953-4075/32/2/021
  169. Vaeck Nathalie, Bacchus-Montabonel Marie-Christine, Baloïtcha Ezinvi, Desouter-Lecomte Michèle, Time-dependent wave-packet treatment of theSi4++Hecollision, 10.1103/physreva.63.042704
  170. Vaeck N., Hansen J. E., Palmeri P., Quinet P., Zitane N., Godefroid M., Fritzsche S., Kylstra N., Hollow Atoms: a Theoretical Challenge, 10.1238/physica.topical.095a00068
  171. Vaeck Nathalie, Kylstra Niels J., Statistical properties of hollow atoms, 10.1103/physreva.65.062502
  172. Vana M., Aumayr F., Lemell C., Winter H.P., Ion-induced electron emission from solid surfaces: information content of the electron number statistics, 10.1016/0168-1176(95)04231-9
  173. Varandas A. J. C., Accurate ab initio potentials at low cost via correlation scaling and extrapolation: Application to CO(AΠ1), 10.1063/1.2768356
  174. Verdebout S, Jönsson P, Gaigalas G, Godefroid M, Fischer C Froese, Exploring biorthonormal transformations of pair-correlation functions in atomic structure variational calculations, 10.1088/0953-4075/43/7/074017
  175. Verdebout S, Rynkun P, Jönsson P, Gaigalas G, Godefroid M, Froese Fischer C (2012) J Phys B At Mol Phys (in preparation)
  176. Vranckx S, Jaouadi A, Pellegrini P, Bomble L, Vaeck N, Desouter-Lecomte M (2012) Advances in atom and single molecule machines (submitted)
  177. Wales D (2003) Energy Landscapes. With applications to clusters, biomolecules and glasses. Cambridge University Press, Cambridge
  178. Wauters L., Vaeck N., Study of the electronic rearrangement induced by nuclear transmutations: AB-spline approach applied to the β decay ofHe6, 10.1103/physrevc.53.497
  179. Wauters L, Vaeck N, Godefroid M, Hart H W van der, Demeur M, Recoil-induced electronic excitation and ionization in one- and two-electron ions, 10.1088/0953-4075/30/20/018
  180. Werner Hans‐Joachim, Knowles Peter J., An efficient internally contracted multiconfiguration–reference configuration interaction method, 10.1063/1.455556
  181. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar KR, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Goll E, Hampel C, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd AW, Mata RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklass A, O’Neill DP, Palmieri P, Pflüger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M, Wolf A (2010) Molpro, version 2010.1, a package of ab initio programs. See
  182. Woon David E., Dunning Thom H., Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon, 10.1063/1.470645
  183. Ye Yuan-Jie, Jiang Yan, Electronic structures and long-range electron transfer through DNA molecules, 10.1002/(sici)1097-461x(2000)78:2<112::aid-qua5>;2-5
  184. Yoshino K, Cheung AS-C, Esmond JR, Parkinson WH, Freeman DE, Guberman SL, Jenouvrier, Coquart B, Mérienne M-F (1988) Planet Space Sci 12
  185. Yoshino K., Esmond J.R., Cheung A.S.-C, Freeman D.E., Parkinson W.H., High resolution absorption cross sections in the transmission window region of the Schumann-Runge bands and Herzberg continuum of O2, 10.1016/0032-0633(92)90056-t
  186. Yoshioka Yasunori, Kitagawa Yasutaka, Takano Yu, Yamaguchi Kizashi, Nakamura Takashi, Saito Isao, Experimental and Theoretical Studies on the Selectivity of GGG Triplets toward One-Electron Oxidation in B-Form DNA, 10.1021/ja991032t
  187. Zhou Jia, Kostko Oleg, Nicolas Christophe, Tang Xiaonan, Belau Leonid, de Vries Mattanjah S., Ahmed Musahid, Experimental Observation of Guanine Tautomers with VUV Photoionization, 10.1021/jp811107x