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AuthorTitleYearJournal/ProceedingsReftypeDOI/URL
Pavanello, M., Bubin, S., Molski, M. and Adamowicz, L. Non-Born--Oppenheimer calculations of the pure vibrational spectrum of HeH+ 2005 J. Chem. Phys.
Vol. 123, pp. 104306 
article DOI URL 
BibTeX:
@article{pava2005a,
  author = {Michele Pavanello and Sergiy Bubin and Marcin Molski and Ludwik Adamowicz},
  title = {Non-Born--Oppenheimer calculations of the pure vibrational spectrum of HeH+},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2005},
  volume = {123},
  pages = {104306},
  url = {http://link.aip.org/link/?JCP/123/104306/1},
  doi = {http://dx.doi.org/10.1063/1.2012332}
}
Pavanello, M., Mennucci, B. and Ferrarini, A. Quantum-Mechanical Studies of NMR Properties of Solutes in Liquid Crystals: A New Strategy to Determine Orientational Order Parameters 2005 J. Chem. Phys.
Vol. 122, pp. 064906 
article DOI URL 
BibTeX:
@article{pava2005b,
  author = {Michele Pavanello and Benedetta Mennucci and Alberta Ferrarini},
  title = {Quantum-Mechanical Studies of NMR Properties of Solutes in Liquid Crystals: A New Strategy to Determine Orientational Order Parameters},
  journal = {J. Chem. Phys.},
  year = {2005},
  volume = {122},
  pages = {064906},
  url = {http://link.aip.org/link/?JCP/122/064906/1},
  doi = {http://dx.doi.org/10.1063/1.1843812}
}
Pavanello, M., Mennucci, B. and Tomasi, J. DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene 2006 Theor. Chem. Acc.
Vol. 116, pp. 711-717 
article DOI  
BibTeX:
@article{pava2006,
  author = {Michele Pavanello and Benedetta Mennucci and Jacopo Tomasi},
  title = {DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene},
  journal = {Theor. Chem. Acc.},
  year = {2006},
  volume = {116},
  pages = {711-717},
  doi = {http://dx.doi.org/10.1007/s00214-006-0117-1}
}
Pavanello, M., Jalbout, A.F., Trzaskowski, B. and Adamowicz, L. Fullerene as an electron buffer: Charge transfer in Li@C60 2007 Chem. Phys. Lett.
Vol. 442, pp. 339 - 343 
article DOI URL 
BibTeX:
@article{pava2007,
  author = {Michele Pavanello and Abraham F. Jalbout and Bartosz Trzaskowski and Ludwik Adamowicz},
  title = {Fullerene as an electron buffer: Charge transfer in Li@C60},
  journal = {Chem. Phys. Lett.},
  year = {2007},
  volume = {442},
  pages = {339 - 343},
  url = {http://www.sciencedirect.com/science/article/pii/S0009261407006951},
  doi = {http://dx.doi.org/10.1016/j.cplett.2007.05.096}
}
Pavanello, M., Cafiero, M., Bubin, S. and Adamowicz, L. Accurate Born-Oppenheimer calculations of the low-lying c(3)Sigma(+)(g) and a(3)Sigma(+)(u) excited states of helium dimer 2008 Int. J. Quantum Chem.
Vol. 108, pp. 2291-2298 
article DOI  
Abstract: Accurate variational Bom-Oppenheirner calculations of the two lowest excited I triplet states of the helium dimer at their respective equilibrium geometries are reported. The wave functions of the states are expanded in terms of explicitly correlated Gaussian functions with shifted centers. The obtained energies are the best variational estimates ever calculated for these states. One-electron densities are also presented and discussed. The results are compared with the experimental values and previous calculations. (c) 2008 Wiley Periodicals, Inc.
BibTeX:
@article{pava2008,
  author = {Pavanello, Michele and Cafiero, Mauricio and Bubin, Sergiy and Adamowicz, Ludwik},
  title = {Accurate Born-Oppenheimer calculations of the low-lying c(3)Sigma(+)(g) and a(3)Sigma(+)(u) excited states of helium dimer},
  journal = {Int. J. Quantum Chem.},
  publisher = {JOHN WILEY & SONS INC},
  year = {2008},
  volume = {108},
  pages = {2291-2298},
  doi = {http://dx.doi.org/10.1002/qua.21757}
}
Pavanello, M. and Adamowicz, L. High-accuracy calculations of the ground, $^1$A$_1^prime$, andthe 2 $^1$A$_1^prime$, 2 $^3$A$_1^prime$, and 1 $^1$E$^prime$ excitedstates of H$_3^+$ 2009 J. Chem. Phys.
Vol. 130, pp. 034104 
article DOI URL 
BibTeX:
@article{pava2009a,
  author = {Michele Pavanello and Ludwik Adamowicz},
  title = {High-accuracy calculations of the ground, $^1$A$_1^prime$, andthe 2 $^1$A$_1^prime$, 2 $^3$A$_1^prime$, and 1 $^1$E$^prime$ excitedstates of H$_3^+$},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2009},
  volume = {130},
  pages = {034104},
  url = {http://link.aip.org/link/?JCP/130/034104/1},
  doi = {http://dx.doi.org/10.1063/1.3058634}
}
Pavanello, M., Tung, W.-C., Leonarski, F. and Adamowicz, L. New more accurate calculations of the ground state potential energy surface of H3+ 2009 J. Chem. Phys.
Vol. 130, pp. 074105 
article DOI URL 
BibTeX:
@article{pava2009b,
  author = {Michele Pavanello and Wei-Cheng Tung and Filip Leonarski and Ludwik Adamowicz},
  title = {New more accurate calculations of the ground state potential energy surface of H3+},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2009},
  volume = {130},
  pages = {074105},
  url = {http://link.aip.org/link/?JCP/130/074105/1},
  doi = {http://dx.doi.org/10.1063/1.3077193}
}
Pavanello, M., Tung, W.-C. and Adamowicz, L. How to calculate H3 better 2009 J. Chem. Phys.
Vol. 131, pp. 184106 
article DOI URL 
BibTeX:
@article{pava2009c,
  author = {Michele Pavanello and Wei-Cheng Tung and Ludwik Adamowicz},
  title = {How to calculate H3 better},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2009},
  volume = {131},
  pages = {184106},
  url = {http://link.aip.org/link/?JCP/131/184106/1},
  doi = {http://dx.doi.org/10.1063/1.3257592}
}
Sharkey, K.L., Pavanello, M., Bubin, S. and Adamowicz, L. Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions 2009 Phys. Rev. A
Vol. 80, pp. 062510 
article DOI URL 
BibTeX:
@article{shar2009,
  author = {Sharkey, Keeper L. and Pavanello, Michele and Bubin, Sergiy and Adamowicz, Ludwik},
  title = {Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions},
  journal = {Phys. Rev. A},
  publisher = {American Physical Society},
  year = {2009},
  volume = {80},
  pages = {062510},
  url = {http://link.aps.org/doi/10.1103/PhysRevA.80.062510},
  doi = {http://dx.doi.org/10.1103/PhysRevA.80.062510}
}
Pavanello, M., Adamowicz, L., Volobuyev, M. and Mennucci, B. Modeling Hole Transport in Wet and Dry DNA 2010 J. Phys. Chem. B
Vol. 114, pp. 4416-4423 
article DOI  
BibTeX:
@article{pava2010a,
  author = {Pavanello, Michele and Adamowicz, Ludwik and Volobuyev, Maksym and Mennucci, Benedetta},
  title = {Modeling Hole Transport in Wet and Dry DNA},
  journal = {J. Phys. Chem. B},
  year = {2010},
  volume = {114},
  pages = {4416-4423},
  doi = {http://dx.doi.org/10.1021/jp9099094}
}
Pavanello, M., Tung, W.-C. and Adamowicz, L. Determination of deuteron quadrupole moment from calculations of the electric field gradient in D$_2$ and HD 2010 Phys. Rev. A
Vol. 81, pp. 042526 
article DOI URL 
BibTeX:
@article{pava2010b,
  author = {Pavanello, Michele and Tung, Wei-Cheng and Adamowicz, Ludwik},
  title = {Determination of deuteron quadrupole moment from calculations of the electric field gradient in D$_2$ and HD},
  journal = {Phys. Rev. A},
  year = {2010},
  volume = {81},
  pages = {042526},
  url = {http://link.aps.org/doi/10.1103/PhysRevA.81.042526},
  doi = {http://dx.doi.org/10.1103/PhysRevA.81.042526}
}
Tung, W.-C., Pavanello, M. and Adamowicz, L. Accurate one-dimensional potential energy curve of the linear (H$_2$)$_2$ cluster 2010 J. Chem. Phys.
Vol. 133, pp. 124106 
article DOI URL 
BibTeX:
@article{tung2011a,
  author = {Wei-Cheng Tung and Michele Pavanello and Ludwik Adamowicz},
  title = {Accurate one-dimensional potential energy curve of the linear (H$_2$)$_2$ cluster},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2010},
  volume = {133},
  pages = {124106},
  url = {http://link.aip.org/link/?JCP/133/124106/1},
  doi = {http://dx.doi.org/10.1063/1.3491029}
}
Pavanello, M. and Neugebauer, J. Linking the Historical and Chemical Definitions of Diabatic States for Charge and Excitation Energy Transfer Reactions in Condensed Phase 2011 J. Chem. Phys.
Vol. 135, pp. 134113 
article DOI URL 
BibTeX:
@article{pava2011a,
  author = {Michele Pavanello and Johannes Neugebauer},
  title = {Linking the Historical and Chemical Definitions of Diabatic States for Charge and Excitation Energy Transfer Reactions in Condensed Phase},
  journal = {J. Chem. Phys.},
  year = {2011},
  volume = {135},
  pages = {134113},
  url = {http://link.aip.org/link/?JCP/135/134113/1},
  doi = {http://dx.doi.org/10.1063/1.3645181}
}
Pavanello, M. and Neugebauer, J. Modelling Charge Transfer Reactions with the Frozen Density Embedding Formalism 2011 J. Chem. Phys.
Vol. 135, pp. 234103 
article DOI URL 
BibTeX:
@article{pava2011b,
  author = {Michele Pavanello and Johannes Neugebauer},
  title = {Modelling Charge Transfer Reactions with the Frozen Density Embedding Formalism},
  journal = {J. Chem. Phys.},
  year = {2011},
  volume = {135},
  pages = {234103},
  url = {http://link.aip.org/link/?JCP/135/234103/1},
  doi = {http://dx.doi.org/10.1063/1.3666005}
}
Tung, W.-C., Pavanello, M. and Adamowicz, L. Very accurate potential energy curve of the LiH molecule 2011 J. Chem. Phys.
Vol. 134, pp. 064117 
article DOI URL 
BibTeX:
@article{tung2011b,
  author = {Wei-Cheng Tung and Michele Pavanello and Ludwik Adamowicz},
  title = {Very accurate potential energy curve of the LiH molecule},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2011},
  volume = {134},
  pages = {064117},
  url = {http://link.aip.org/link/?JCP/134/064117/1},
  doi = {http://dx.doi.org/10.1063/1.3554211}
}
Pavanello, M., Adamowicz, L., Alijah, A., Zobov, N.F., Mizus, I.I., Polyansky, O.L., Tennyson, J., Szidarovszky, T., Császár, A.G., Berg, M., Petrignani, A. and Wolf, A. Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range 2012 Phys. Rev. Lett.
Vol. 108, pp. 023002 
article DOI URL 
BibTeX:
@article{pava2012a,
  author = {Pavanello, Michele and Adamowicz, Ludwik and Alijah, Alexander and Zobov, Nikolai F. and Mizus, Irina I. and Polyansky, Oleg L. and Tennyson, Jonathan and Szidarovszky, Tamás and Császár, Attila G. and Berg, Max and Petrignani, Annemieke and Wolf, Andreas},
  title = {Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Midvisible Spectral Range},
  journal = {Phys. Rev. Lett.},
  publisher = {American Physical Society},
  year = {2012},
  volume = {108},
  pages = {023002},
  url = {http://link.aps.org/doi/10.1103/PhysRevLett.108.023002},
  doi = {http://dx.doi.org/10.1103/PhysRevLett.108.023002}
}
Pavanello, M., Adamowicz, L., Alijah, A., Zobov, N.F., Mizus, I.I., Polyansky, O.L., Tennyson, J., Szidarovszky, T. and Csaszar, A.G. Calibration-quality adiabatic potential energy surfaces for H$_3^+$ and its isotopologues 2012 J. Chem. Phys.
Vol. 136, pp. 184303 
article DOI URL 
BibTeX:
@article{pava2012b,
  author = {Michele Pavanello and Ludwik Adamowicz and Alexander Alijah and Nikolai F. Zobov and Irina I. Mizus and Oleg L. Polyansky and Jonathan Tennyson and Tamas Szidarovszky and Attila G. Csaszar},
  title = {Calibration-quality adiabatic potential energy surfaces for H$_3^+$ and its isotopologues},
  journal = {J. Chem. Phys.},
  year = {2012},
  volume = {136},
  pages = {184303},
  url = {http://link.aip.org/link/?JCP/136/184303/1},
  doi = {http://dx.doi.org/10.1063/1.4711756}
}
Solovyeva, A., Pavanello, M. and Neugebauer, J. Spin Densities from Subsystem Density-Functional Theory: Assessment and Application to a Photosynthetic Reaction Center Complex Model 2012 J. Chem. Phys.
Vol. 136, pp. 194104 
article DOI URL 
BibTeX:
@article{solo2012,
  author = {Alisa Solovyeva and Michele Pavanello and Johannes Neugebauer},
  title = {Spin Densities from Subsystem Density-Functional Theory: Assessment and Application to a Photosynthetic Reaction Center Complex Model},
  journal = {J. Chem. Phys.},
  publisher = {AIP},
  year = {2012},
  volume = {136},
  pages = {194104},
  url = {http://link.aip.org/link/?JCP/136/194104/1},
  doi = {http://dx.doi.org/10.1063/1.4709771}
}