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Roberto MARQUARDT - Publications

Peter Bornhauser, Martin Beck, Qiang Zhang, Georg Knopp, Roberto Marquardt, Christophe Gourlaouen, and Peter Radi.
Accurate ground state potential of Cu2 up to the dissociation limit by perturbation assisted double-resonant four-wave mixing.
J. Chem. Phys., 153(24):244305, 2020.
doi:10.1063/5.0028908.

Roberto Marquardt and Martin Quack.
Foundations of Time Dependent Quantum Dynamics of Molecules Under Isolation and in Coherent Electromagnatic Fields.
In R. Marquardt and M. Quack, editors, Molecular Spectroscopy and Quantum Dynamics. Elsevier, St. Louis (Missouri), USA, 2020.
URL: https://www.elsevier.com/books/molecular-spectroscopy-and-quantum-dynamics/marquardt/978-0-12-817234-6.

Roberto Marquardt and Martin Quack, editors.
Molecular Spectroscopy and Quantum Dynamics.
Elsevier, St. Louis (Missouri), USA, 2020.
URL: https://www.elsevier.com/books/molecular-spectroscopy-and-quantum-dynamics/marquardt/978-0-12-817234-6.

Bérangère Godde, Abdelaziz Jouaiti, Mauro Matteo, Roberto Marquardt, Alain Chaumont, and Vincent Robert.
The Motion of an Azobenzene Light-Controlled Switch: A Joint Theoretical and Experimental Approach.
ChemSystemsChem, 6:e1900003, 2019.
doi:10.1002/syst.201900003.

Roberto Marquardt, Martin Quack, Jürgen Stohner, and Ioannis Thanopulos.
Quantum dynamics and spectra of the iodine atom in a strong laser field as calculated with the URIMIR package.
Molecular Physics, 117:3132-3147, 2019.
doi:10.1080/00268976.2019.1606952.

Roberto Marquardt.
The mole and IUPAC: a brief history.
Chemistry International, 41(3):50-52, 2019.
Retrieved July 5, 2019.
doi:10.1515/ci-2019-0316.

Bradley Visser, Martin Beck, Peter Bornhauser, Gregor Knopp, Jeroen Anton van Bokhoven, Peter Radi, Christophe Gourlaouen, and Roberto Marquardt.
New experimental and theoretical assessment of the dissociation energy of C2.
Molecular Physics, 113, 2019.
doi:10.1080/00268976.2018.1564849.

Roberto Marquardt.
A formula for the contribution of a resonance to the canonical partition function.
Molecular Physics, 117:1964-1970, 2019.
doi:10.1080/00268976.2018.1562578.

Ian Mills and Roberto Marquardt.
The International System of Units is getting a makeover.
Chemistry International, 41(1):32-35, 2019.
Retrieved January 10, 2019.
URL: https://www.degruyter.com/view/j/ci.2019.41.issue-1/issue-files/ci.2019.41.issue-1.xml, doi:10.1515/ci-2019-0108.

Csaba Fábri, Roberto Marquardt, Attila G. Császár, and Martin Quack.
Controlling tunneling in ammonia isotopomers.
The Journal of Chemical Physics, 150(1):014102, 2019.
doi:10.1063/1.5063470.

Zanuttini, David and Gatti, Fabien and Marquardt, Roberto.
CO quantum diffusion dynamics on Cu(100).
Chem. Phys., 509:3-12, 2018.
doi:10.1016/J.chemphys.2018.03.037.

Marquardt, Roberto and Meija, Juris, and Mester, Zoltan, and Towns, Marcy and Weir, Ron and Davis, Richard and Stohner, Jürgen.
Definition of the mole.
Pure and Applied Chemistry, 90:175-180, 2018.
doi:10.1515/pac-2017-0106.

B. Visser, M. Beck, P. Bornhauser, G. Knopp, J. A. van Bokhoven, R. Marquardt, C. Goulaouen, and P. P. Radi.
Identification of a new low energy 1u state in dicopper with resonant four-wave mixing.
J. Chem. Phys., 147:214308, 2017.
doi:10.1063/1.5006107.

Marquardt, Roberto and Meija, Juris, and Mester, Zoltan, and Towns, Marcy and Weir, Ron and Davis, Richard and Stohner, Jürgen.
A critical review of the proposed definitions of fundamental chemical quantities and their impact on chemical communities (IUPAC Technical Report).
Pure and Applied Chemistry, 89:951-981, 2017.
doi:10.1515/pac-2016-0808.

P. Bornhauser, B. Visser, M. Beck, G. Knopp, J. A. van Bokhoven, R. Marquardt, and P. P. Radi.
Experimental and theoretical investigation of the vibrational band structure of the 15Πu-15Πg high-spin system of C2.
J. Chem. Phys., 146(11):114309, 2017.
doi:10.1063/1.4978334.

Yann Cornaton and Roberto Marquardt.
A Global Analytical Representation of the Potential Energy Surface of the FHF- Anion.
J. Phys. Chem. A, 120:5959 - 5968, 2016.
doi:10.1021/acs.jpca.6b05325.

P. Bornhauser, R. Marquardt, C. Gourlaouen, G. Knopp, M. Beck, T. Gerber, J. A. van Bokhoven, and P. P. Radi.
Perturbation-Facilitated Detection of the First Quintet-Quintet Band in C2.
J. Chem. Phys., 142(9):094313, 2015.
doi:10.1063/1.4913925.

Thiago Firmino, Roberto Marquardt, Fabien Gatti, and Wei Dong.
Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations.
J. Phys. Chem. Lett., 5(24):4270-4274, 2014.
doi:10.1021/jz502251w.

R. Marquardt, J. Hénin, F. Dehez, and C. Chipot.
Dynamiques moléculaires quantiques et classiques.
L'Actualité Chimique, 382-383:56, 2014.

B. Murali Krishna, J. Lefèvre, R. Marquardt, and G. A. Worth.
Cu + NO Scattering Quantum Dynamics.
Int. J. Mass Spec., 365-366:121-127, 2014.
doi:10.1016/j.ijms.2014.01.024.

Y. Sych, P. Bornhauser, G. Knopp, Y. Liu, T. Gerber, R. Marquardt, and P. Radi.
Perturbation facilitated two-color four-wave-mixing spectroscopy of C3.
J. Chem. Phys., 139:154203, 2013.
doi:10.1063/1.4825198.

R. Marquardt and M. Quack.
Physical Chemistry and Chemical Physics: A survey.
In Reedijk, J., editor, Elsevier Refernce Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, Waltham, MA, 2013.
doi:10.1016/B978-0-12-409547-2.05402-0.

G. R. Desiraju, P. S. Ho, L. Kloo, A. C. Legon, R. Marquardt, P. Metrangolo, P. Politzer, G. Resnati, and K. Rissanen.
Definition of the halogen bond.
Pure Appl. Chem., 85:1711-1713, 2013.
doi:10.1351/PAC-REC-12-05-10.

R. Marquardt, K. Sagui, J. Zheng, W. Thiel, D. Luckhaus, S. Yurchenko, F. Mariotti, and M. Quack.
A Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level Ab Initio Calculations.
J. Phys. Chem. A, 117:7502-7522, 2013.
doi:10.1021/jp4016728.

Y. Cornaton, B. M. Krishna, and R. Marquardt.
A New Global and Compact Analytical Representation of the Potential Energy Surface of Triatomic Systems: Application to Copper Nitrosyl and Water.
Mol. Phys., 111:2263-2282, 2013.
doi:10.1080/00268976.2013.800605.

R. Marquardt.
Theoretical Methods for Ultrafast Spectroscopy.
ChemPhysChem, 14:1350-1361, 2013.
doi:10.1002/cphc.201201096.

B. M. Krishna and R. Marquardt.
Ab initio calculations of the lowest electronic states in the CuNO system.
J. Chem. Phys., 136:244303, 2012.
doi:10.1063/1.4728155.

M. Sala, S. Guérin, F. Gatti, R. Marquardt, and H.-D. Meyer.
Laser-Induced Enhancement of Tunneling in NHD2.
J. Chem. Phys., 136:194308, 2012.
doi:10.1063/1.4718591.

F. Gatti and R. Marquardt.
Stereomutation in vibrationally excited NHD2.
Comp. Theo. Chem., 990:90-93, 2012.
doi:10.1016/j.comptc.2011.11.037.

R. Marquardt.
Non Linear Adjustments with External Conditions.
J. Math. Chem., 50:577-587, 2012.
doi:10.1007/s10910-011-9819-2.

R. Marquardt.
On the simulation of photoelectron signals following simple level schemes.
Faraday Discuss. Chem. Soc., 150:509, 2011.
doi:10.1039/C1FD90004H.

R. Marquardt, M. Sanrey, F. Gatti, and F. Le Quéré.
Full-Dimensional Quantum Dynamics of Vibrationally highly excited NHD2.
J. Chem. Phys., 133:174302, 2010.
doi:10.1063/1.3496374.

E. Gindensperger, A. Haegy, C. Daniel, and R. Marquardt.
Ab initio Study of the Electronic Singlet Excited-State Properties of Tryptophan in the Gas Phase: The Role of Alanyl Side-Chain Conformations.
Chem. Phys., 374:104-110, 2010.
doi:10.1016/j.chemphys.2010.07.004.

R. Marquardt, F. Cuvelier, R. A. Olsen, E. J. Baerends, J. C. Tremblay, and P. Saalfrank.
A New Analytical Potential Energy Surface for the Adsorption System CO/Cu(100).
J. Chem. Phys., 132:074108, 2010.
doi:10.1063/1.3308481.

Roberto Marquardt.
L'Effet des Vibrations au Sein des Molécules.
La Recherche, 433:15, 2009.

Nadia Ben Amor, David Ambrosek, Chantal Daniel, and Roberto Marquardt.
The Photodissociation of Trimethyltiniodide.
Chem. Phys., 338(2-3):81-89, 2007.
doi:10.1016/j.chemphys.2007.05.029.

Roberto Marquardt and Kenneth Sagui.
A Complete List of Symmetry Adapted Expressions to the Fourth Power for Compact Bending Potentials in Molecules with C3v and Td Symmetry from a General Symbolic Algebra Program.
Mol. Phys., 105:1157-1169, 2007.
doi:10.1080/00268970701244783.

Roberto Marquardt, Kenneth Sagui, Wim Klopper, and Martin Quack.
Global Analytical Potential Energy Surface For Large Amplitude Nuclear Motions in Ammonia.
J. Phys. Chem. B, 109:8439-8451, 2005.
doi:10.1021/jp0507243.

S. Hervé and R. Marquardt.
Density Functional Studies of the COCu18 System.
Mol. Phys., 103(6-8):1075-1082, 2005.
doi:10.1080/00268970412331332998.

Frédéric Cuvelier, Stephen Hervé, Roberto Marquardt, and Kenneth Sagui.
Potential Energy Surfaces for Vibrational and Rotational Wave Packet Motion in Polyatomic Molecular Systems.
CHIMIA, 58(5):296-305, 2004.
doi:10.2533/000942904777677821.

Roberto Marquardt and Martin Quack.
Global Analytical Potential Hypersurfaces for Large Amplitude Motion and Reactions in Methane. II. Characteristic Properties of the Potential and Comparison to Other Potentials and Experimental Information.
J. Phys. Chem. A, 108(15):3166-3181, 2004.
doi:10.1021/jp037305v.

R. Marquardt, M. Quack, I. Thanopoulos, and D. Luckhaus.
A Global Electric Dipole Function of Ammonia and Isotopomers in the Electronic Ground State .
J. Chem. Phys., 119(20):10724-10732, 2003.
doi:10.1063/1.1617272.

S. Hervé, F. Le Quéré, and R. Marquardt.
The Effect of Rotations on the Generation of Coherent Internal Molecular Motion.
Int. J. Quantum Chem., 99(4):439-451, 2004.
doi:10.1002/qua.10859.

R. Marquardt, M. Quack, I. Thanopoulos, and D. Luckhaus.
Tunneling Motion of the Infrared NH Chromophore in NHD2 During and After Coherent Excitation.
J. Chem. Phys., 118(2):643-658, 2003.
doi:10.1063/1.1514577.

S. Hervé, F. Le Quéré, and R. Marquardt.
Generation of Semiclassical and Delocalized Vibrational Wave Packet Motion of HF Molecules Oriented in an External Static Electric Field.
J. Chem. Phys., 116(8):3300-3308, 2002.
doi:10.1063/1.1436114.

E. Donley, R. Marquardt, M. Quack, J. Stohner, I. Thanopoulos, and E. U. Wallenborn.
Some Simple Mechanisms of Multiphoton Excitation in Many Level Systems.
Mol. Phys., 99(15):1275-1287, 2001.
doi:10.1080/00268970010009657.

S. Hervé, F. Le Quéré, and R. Marquardt.
Rotational and Vibrational Wave Packet Motion during the IR Multiphoton Excitation of HF.
J. Chem. Phys., 114(2):826-835, 2001.
doi:http://dx.doi.org/10.1063/1.1330747.

R. Marquardt, M. Quack, and I. Thanopoulos.
Dynamical Chirality and the Quantum Dynamics of Bending Vibrations of the CH Chromophore in Methane Isotopomers.
J. Phys. Chem. A, 104(26):6129-6149, 2000.
doi:10.1021/jp994245d.

Roberto Marquardt and Martin Quack.
Towards an Understanding of the Reaction Dynamics of Organic Molecules on the Femtosecond Time Scale.
In Atualidades de Físico-Química Orgânica. University Press Florianopolis, 1999.

Roberto Marquardt and Martin Quack.
Global Analytical Potential Hypersurfaces for Large Amplitude Motion and Reactions in Methane. I. Formulation of the Potentials and Adjustment of the Parameters to ab initio Data and Experimental Contraints.
J. Chem. Phys., 109(24):10628-10643, 1998.
doi:10.1063/1.476513.

Ruth Signorell, Roberto Marquardt, Martin Quack, and Martin A. Suhm.
The Permanent Electric Dipole Moment of CH2D2: FIR Spectroscopy, Centrifugal Distortion Effects and Quantum Monte Carlo Calculations with 9-dimensional Analytical Dipole Moment and Potential Functions of Methane.
Mol. Phys., 89(1):297-313, 1996.
doi:10.1080/002689796174146.

Roberto Marquardt and Martin Quack.
Radiative Excitation of the Harmonic Oscillator with Applications to Stereomutation in Chiral Molecules.
Zeitschrift für Physik D, 36:229-237, 1996.
doi:10.1007/BF01426408.

Roberto Marquardt, Norberto Sanches Gonçalves, and Oswaldo Sala.
Overtone Spectrum of the CH Chromophore in CHI3.
J. Chem. Phys., 103(19):8391-8403, 1995.
doi:10.1063/1.470150.

Hans Hollenstein, Roberto R. Marquardt, Martin Quack, and Martin A. Suhm.
Dipole Moment Function of Methane and Analytical Anharmonic 9-dimensional Potential Surface: Theory and Experiment for the Permanent Electric Dipole Moment of CH2D2 Using Quantum Monte Carlo Calculations and FIR Spectroscopy.
Ber. Bunsenges. Phys. Chem., 99(3):275-281, 1995.
doi:10.1002/bbpc.19950990307.

Andreas Beil, David Luckhaus, Roberto Marquardt, and Martin Quack.
Discussion Contributions on Molecular Chirality and Anharmonic Vibrational Dynamics of Chiral Molecules.
J. Chem. Soc. Faraday Discuss., 99:96-97, 1994.
doi:10.1039/FD9949900087.

Andreas Beil, David Luckhaus, Roberto Marquardt, and Martin Quack.
Intramolecular Energy Transfer and Vibrational Redistribution in Chiral Molecules: Experiment and Theory.
Faraday Discuss. Chem. Soc., 99:49-76, 1994.
doi:10.1039/FD9949900049.

Hans Hollenstein, Roberto Marquardt, Martin Quack, and Martin A. Suhm.
Dipole Moment Function and Equilibrium Structure of Methane in an Analytical, Anharmonic Nine-Dimensional Potential Surface Related to Experimental Rotational Constants and Transition Moments by Quantum Monte Carlo Calculations.
J. Chem. Phys., 101(5):3588-3602, 1994.
doi:10.1063/1.467544.

Roberto Marquardt and Martin Quack.
Statistical Aspects of the Radiative Excitation of the Harmonic Oscillator.
J. Phys. Chem., 98(13):3486-3491, 1994.
doi:10.1021/j100064a034.

Roberto Marquardt and Martin Quack.
The Wave Packet Motion and Intramolecular Vibrational Redistribution in CHX3 Molecules under Infrared Multiphoton Excitation.
J. Chem. Phys., 95(7):4854-4867, 1991.
doi:10.1063/1.461703.

Jan Davidsson, Jonathan H. Gutow, Richard N. Zare, Hans A. Hollenstein, Roberto R. Marquardt, and Martin Quack.
Fermi Resonance in the Overtone Spectra of the CH Chromophore in CHBr3. 2. Visible Spectra.
J. Phys. Chem., 95(3):1201-1209, 1991.
doi:10.1021/j100156a031.

Tae-Kyu Ha, Marius Lewerenz, Roberto Marquardt, and Martin Quack.
Overtone Intensities and Dipole Moment Surfaces for the Isolated CH Chromophore in CHD3 and CHF3: Experiment and ab initio Theory.
J. Chem. Phys., 93(10):7097-7109, 1990.
doi:10.1063/1.459433.

Roberto Marquardt and Martin Quack.
Infrared-Multiphoton Excitation and Wave Packet Motion of the Harmonic and Anharmonic Oscillators: Exact Solutions and Quasiresonant Approximation.
J. Chem. Phys., 90(11):6320-6327, 1989.
doi:10.1063/1.456348.

Amanda J. Ross, Hans Hollenstein, Roberto R. Marquardt, and Martin Quack.
Fermi Resonance in the Overtone Spectra of the CH Chromophore in Bromoform.
Chem. Phys. Lett., 156(5):455-462, 1989.
doi:10.1016/S0009-2614(89)87311-7.

Roberto Marquardt and Martin Quack.
Molecular Motion Under the Influence of a Coherent Infrared-Laser Field.
Infrared Phys., 29(2-4):485-501, 1989.
doi:10.1016/0020-0891(89)90091-2.

Marius Lewerenz, Roberto Marquardt, and Martin Quack.
On the Confrontation of Empirical and ab initio Force Fields for Methane with Experimental Results for CHD3 Overtone Spectra.
J. Chem. Soc., Faraday Trans. 2, 84:1580-1583, 1988.
doi:10.1039/F29888401555.

Roberto Marquardt and Martin Quack.
On Coherence, Symmetry and the Statistical Theory of the Dissociation on Electronic Ground State Potential Surfaces.
Faraday Discuss. Chem. Soc., 82:208-212, 1986.
doi:10.1039/DC9868200187.

Roberto Marquardt, Martin Quack, Jürgen Stohner, and Emile Sutcliffe.
Quantum-mechanical Wavepacket Dynamics of the CH Group in the Symmetric Top X3CH Compounds using Effective Hamiltonians from High-resolution Spectroscopy.
J. Chem. Soc., Faraday Trans. 2, 82:1173-1187, 1986.
doi:10.1039/F29868201173.



Roberto Marquardt 2021-01-23


 
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