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Gill SK, Huang J, Mausz J, Gakhar R, Roy S, Vila FD, Topsakal M, Phillips WC, Layne B, Mahurin S and others (2020), "Connections between the Speciation and Solubility of Ni (II) and Co (II) in Molten ZnCl_2", Journal of Physical Chemistry B. Vol. 124(7), pp. 1253-1258. American Chemical Society.
BibTeX:
@article{TJoPCB.2020.124.1253,
  author = {Gill, Simerjeet K and Huang, Jiahao and Mausz, Julia and Gakhar, Ruchi and Roy, Santanu and Vila, Fernando D. and Topsakal, Mehmet and Phillips, William C and Layne, Bobby and Mahurin, Shannon and others},
  title = {Connections between the Speciation and Solubility of Ni (II) and Co (II) in Molten ZnCl_2},
  journal = {Journal of Physical Chemistry B},
  publisher = {American Chemical Society},
  year = {2020},
  volume = {124},
  number = {7},
  pages = {1253--1258},
  url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c00195},
  doi = {10.1021/acs.jpcb.0c00195}
}
Rehr JJ, Vila FD, Kas JJ, Hirshberg N, Kowalski K and Peng B (2020), "Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra", Journal of Chemical Physics. Vol. 152(17), pp. 174113. AIP Publishing LLC.
BibTeX:
@article{TJocp.2020.152.174113,
  author = {Rehr, John J and Vila, Fernando D and Kas, Joshua J and Hirshberg, NY and Kowalski, Karol and Peng, Bo},
  title = {Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra},
  journal = {Journal of Chemical Physics},
  publisher = {AIP Publishing LLC},
  year = {2020},
  volume = {152},
  number = {17},
  pages = {174113},
  url = {https://aip.scitation.org/doi/abs/10.1063/5.0004865},
  doi = {10.1063/5.0004865}
}
Travnikova O, Patanen M, Söderström J, Lindblad A, Kas J, Vila F, Céolin D, Nicolas C, Marchenko T, Goldsztejn G and others (2020), "Energy dependent relative cross sections in carbon 1s photoionization", Journal of Physics: Conference Series. Vol. 1412(15), pp. 152050.
BibTeX:
@article{JoPCS.2020.1412.152050,
  author = {Travnikova, O and Patanen, M and Söderström, J and Lindblad, A and Kas, JJ and Vila, FD and Céolin, D and Nicolas, C and Marchenko, T and Goldsztejn, G and others},
  title = {Energy dependent relative cross sections in carbon 1s photoionization},
  journal = {Journal of Physics: Conference Series},
  year = {2020},
  volume = {1412},
  number = {15},
  pages = {152050},
  url = {https://iopscience.iop.org/article/10.1088/1742-6596/1412/15/152050/meta},
  doi = {10.1088/1742-6596/1412/15/152050}
}
Asundi AS, Hoffman AS, Bothra P, Boubnov A, Vila FD, Yang N, Singh JA, Zeng L, Raiford JA, Abild-Pedersen F and others (2019), "Understanding Structure--Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols", Journal of the American Chemical Society. Vol. 141(50), pp. 19655-19668. American Chemical Society.
BibTeX:
@article{JotACS.2019.141.19655,
  author = {Asundi, Arun S and Hoffman, Adam S and Bothra, Pallavi and Boubnov, Alexey and Vila, Fernando D and Yang, Nuoya and Singh, Joseph A and Zeng, Li and Raiford, James A and Abild-Pedersen, Frank and others},
  title = {Understanding Structure--Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols},
  journal = {Journal of the American Chemical Society},
  publisher = {American Chemical Society},
  year = {2019},
  volume = {141},
  number = {50},
  pages = {19655--19668},
  url = {https://pubs.acs.org/doi/abs/10.1021/jacs.9b07460},
  doi = {10.1021/jacs.9b07460}
}
Story SM, Vila FD, Kas JJ, Raniga KB, Pemmaraju CD and Rehr JJ (2019), "Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications", J. Synchrotron Radiat.. Vol. 26(5) International Union of Crystallography.
BibTeX:
@article{Josr.2019.26.,
  author = {Story, S. M. and Vila, F. D. and Kas, J. J. and Raniga, K. B. and Pemmaraju, C. D. and Rehr, J. J.},
  title = {Corvus: a framework for interfacing scientific software for spectroscopic and materials science applications},
  journal = {J. Synchrotron Radiat.},
  publisher = {International Union of Crystallography},
  year = {2019},
  volume = {26},
  number = {5},
  url = {https://scripts.iucr.org/cgi-bin/paper?rv5112},
  doi = {10.1107/S1600577519007495}
}
Travnikova O, Patanen M, Soderstrom J, Lindblad A, Kas JJ, Vila FD, Céolin D, Marchenko T, Goldsztejn G, Guillemin R and others (2019), "Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules", Journal of Physical Chemistry A. Vol. 123(35), pp. 7619-7636. American Chemical Society.
BibTeX:
@article{TJoPCA.2019.123.7619,
  author = {Travnikova, Oksana and Patanen, Minna and Soderstrom, Johan and Lindblad, Andreas and Kas, Joshua J and Vila, Fernando D and Céolin, Denis and Marchenko, Tatiana and Goldsztejn, Gildas and Guillemin, Renaud and others},
  title = {Energy-Dependent Relative Cross Sections in Carbon 1s Photoionization: Separation of Direct Shake and Inelastic Scattering Effects in Single Molecules},
  journal = {Journal of Physical Chemistry A},
  publisher = {American Chemical Society},
  year = {2019},
  volume = {123},
  number = {35},
  pages = {7619--7636},
  url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b05063},
  doi = {10.1021/acs.jpca.9b05063}
}
Pemmaraju CD, Vila FD, Kas JJ, Sato SA, Rehr JJ, Yabana K and Prendergast D (2018), "Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set", Comput. Phys. Commun.. Vol. 226, pp. 30 - 38.
BibTeX:
@article{CPC.2018.226.30,
  author = {C. D. Pemmaraju and F. D. Vila and J. J. Kas and S. A. Sato and J. J. Rehr and K. Yabana and David Prendergast},
  title = {Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set},
  journal = {Comput. Phys. Commun.},
  year = {2018},
  volume = {226},
  pages = {30 - 38},
  url = {http://www.sciencedirect.com/science/article/pii/S0010465518300262},
  doi = {10.1016/j.cpc.2018.01.013}
}
Vila FD, Hayashi ST and Rehr JJ (2018), "Efficient calculation of the negative thermal expansion in ZrW_2O_8", Frontiers in Chemistry. Vol. 6, pp. 296. Frontiers.
BibTeX:
@article{Fic.2018.6.296,
  author = {Vila, Fernando D and Hayashi, Scott T and Rehr, John J},
  title = {Efficient calculation of the negative thermal expansion in ZrW_2O_8},
  journal = {Frontiers in Chemistry},
  publisher = {Frontiers},
  year = {2018},
  volume = {6},
  pages = {296},
  url = {https://www.frontiersin.org/articles/10.3389/fchem.2018.00296/full},
  doi = {10.3389/fchem.2018.00296}
}
Vila FD, Spencer JW, Kas JJ, Rehr JJ and Bridges F (2018), "Extended X-Ray Absorption Fine Structure of ZrW_2O_8: Theory vs. Experiment", Frontiers in Chemistry. Vol. 6, pp. 356. Frontiers.
BibTeX:
@article{Fic.2018.6.356,
  author = {Vila, Fernando D and Spencer, John W and Kas, Joshua J and Rehr, John J and Bridges, Frank},
  title = {Extended X-Ray Absorption Fine Structure of ZrW_2O_8: Theory vs. Experiment},
  journal = {Frontiers in Chemistry},
  publisher = {Frontiers},
  year = {2018},
  volume = {6},
  pages = {356},
  url = {https://www.frontiersin.org/articles/10.3389/fchem.2018.00356/full},
  doi = {10.3389/fchem.2018.00356}
}
Vimolchalao S, Liang WH, Vila FD, Kas JJ, Farges F and Rehr JJ (2018), "Bethe-Salpeter Equation calculations of nitrogen-vacancy defects in diamond", Journal of Physics and Chemistry of Solids. Vol. 122, pp. 87-93. Pergamon.
BibTeX:
@article{JoPaCoS.2018.122.87,
  author = {Vimolchalao, Siripunt and Liang, Winnie H and Vila, Fernando D and Kas, Joshua J and Farges, François and Rehr, John J},
  title = {Bethe-Salpeter Equation calculations of nitrogen-vacancy defects in diamond},
  journal = {Journal of Physics and Chemistry of Solids},
  publisher = {Pergamon},
  year = {2018},
  volume = {122},
  pages = {87--93},
  url = {https://www.sciencedirect.com/science/article/abs/pii/S0022369717313227},
  doi = {10.1016/j.jpcs.2018.06.006}
}
Zheng C, Mathew K, Chen C, Chen Y, Tang H, Dozier A, Kas JJ, Vila FD, Rehr JJ, Piper LF and others (2018), "Automated generation and ensemble-learned matching of X-ray absorption spectra", npj Comput. Mater.. Vol. 4(1), pp. 12. Nature Publishing Group.
BibTeX:
@article{nCM.2018.4.12,
  author = {Zheng, Chen and Mathew, Kiran and Chen, Chi and Chen, Yiming and Tang, Hanmei and Dozier, Alan and Kas, Joshua J and Vila, Fernando D and Rehr, John J and Piper, Louis FJ and others},
  title = {Automated generation and ensemble-learned matching of X-ray absorption spectra},
  journal = {npj Comput. Mater.},
  publisher = {Nature Publishing Group},
  year = {2018},
  volume = {4},
  number = {1},
  pages = {12},
  url = {https://www.nature.com/articles/s41524-018-0067-x},
  doi = {10.1038/s41524-018-0067-x}
}
Bare SR, Vila FD, Charochak ME, Prabhakar S, Bradley WJ, Jaye C, Fischer DA, Hayashi ST, Bradley SA and Rehr JJ (2017), "Characterization of Coke on a Pt-Re/γ-Al_2O_3 Re-Forming Catalyst: Experimental and Theoretical Study", ACS Catal.. Vol. 7(2), pp. 1452-1461.
BibTeX:
@article{AC.2017.7.1452,
  author = {Bare, Simon R. and Vila, F. D. and Charochak, Meghan E. and Prabhakar, Sesh and Bradley, William J. and Jaye, Cherno and Fischer, Daniel A. and Hayashi, S. T. and Bradley, Steven A. and Rehr, J. J.},
  title = {Characterization of Coke on a Pt-Re/γ-Al_2O_3 Re-Forming Catalyst: Experimental and Theoretical Study},
  journal = {ACS Catal.},
  year = {2017},
  volume = {7},
  number = {2},
  pages = {1452-1461},
  url = {http://dx.doi.org/10.1021/acscatal.6b02785},
  doi = {10.1021/acscatal.6b02785}
}
Fossard F, Hug G, Gilmore K, Kas JJ, Rehr JJ, Vila FD and Shirley EL (2017), "Quantitative first-principles calculations of valence and core excitation spectra of solid C_60", Phys. Rev. B., Mar, 2017. Vol. 95, pp. 115112. American Physical Society.
BibTeX:
@article{PRB.2017.95.115112,
  author = {Fossard, F. and Hug, G. and Gilmore, K. and Kas, J. J. and Rehr, J. J. and Vila, F. D. and Shirley, E. L.},
  title = {Quantitative first-principles calculations of valence and core excitation spectra of solid C_60},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2017},
  volume = {95},
  pages = {115112},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.95.115112},
  doi = {10.1103/PhysRevB.95.115112}
}
Vila FD, Rehr JJ, Nuzzo RG and Frenkel AI (2017), "Anomalous Structural Disorder in Supported Pt Nanoparticles", J. Phys. Chem. Lett.. Vol. 8(14), pp. 3284-3288.
BibTeX:
@article{TJoPCL.2017.8.3284,
  author = {Vila, Fernando D. and Rehr, John J. and Nuzzo, Ralph G. and Frenkel, Anatoly I.},
  title = {Anomalous Structural Disorder in Supported Pt Nanoparticles},
  journal = {J. Phys. Chem. Lett.},
  year = {2017},
  volume = {8},
  number = {14},
  pages = {3284-3288},
  note = {PMID: 28669195},
  url = {http://dx.doi.org/10.1021/acs.jpclett.7b01446},
  doi = {10.1021/acs.jpclett.7b01446}
}
Klevak E, Vila FD, Kas JJ, Rehr JJ and Seidler GT (2016), "Finite-temperature calculations of the Compton profile of Be, Li, and Si", Phys. Rev. B., Dec, 2016. Vol. 94, pp. 214201. American Physical Society.
BibTeX:
@article{PRB.2016.94.214201,
  author = {Klevak, E. and Vila, F. D. and Kas, J. J. and Rehr, J. J. and Seidler, G. T.},
  title = {Finite-temperature calculations of the Compton profile of Be, Li, and Si},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2016},
  volume = {94},
  pages = {214201},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.94.214201},
  doi = {10.1103/PhysRevB.94.214201}
}
Vila FD, Hayashi ST, Moore JM and Rehr JJ (2016), "Molecular Dynamics Simulations of Supported Pt Nanoparticles with a Hybrid Sutton-Chen Potential", J. Phys. Chem. C. Vol. 120(27), pp. 14883-14891.
BibTeX:
@article{TJoPCC.2016.120.14883,
  author = {Vila, Fernando D. and Hayashi, Scott T. and Moore, Jeffrey M. and Rehr, John J.},
  title = {Molecular Dynamics Simulations of Supported Pt Nanoparticles with a Hybrid Sutton-Chen Potential},
  journal = {J. Phys. Chem. C},
  year = {2016},
  volume = {120},
  number = {27},
  pages = {14883-14891},
  url = {http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b03074},
  doi = {10.1021/acs.jpcc.6b03074}
}
Beckwith MA, Ames W, Vila FD, Krewald V, Pantazis DA, Mantel C, Pécaut J, Gennari M, Duboc C, Collomb M-N, Yano J, Rehr JJ, Neese F and DeBeer S (2015), "How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II", J. Am. Chem. Soc.. Vol. 137(40), pp. 12815-12834.
BibTeX:
@article{JotACS.2015.137.12815,
  author = {Martha A. Beckwith and William Ames and Fernando D. Vila and Vera Krewald and Dimitrios A. Pantazis and Claire Mantel and Jacques Pécaut and Marcello Gennari and Carole Duboc and Marie-Nölle Collomb and Junko Yano and John J. Rehr and Frank Neese and Serena DeBeer},
  title = {How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II},
  journal = {J. Am. Chem. Soc.},
  year = {2015},
  volume = {137},
  number = {40},
  pages = {12815-12834},
  note = {PMID: 26352328},
  url = {http://dx.doi.org/10.1021/jacs.5b00783},
  doi = {10.1021/jacs.5b00783}
}
Elsen A, Jung U, Vila FD, Li Y, Safonova OV, Thomas R, Tromp M, Rehr JJ, Nuzzo RG and Frenkel AI (2015), "Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts", J. Phys. Chem. C. Vol. 119(45), pp. 25615-25627.
BibTeX:
@article{TJoPCC.2015.119.25615,
  author = {Annika Elsen and Ulrich Jung and Fernando D. Vila and Yuanyuan Li and Olga V. Safonova and Rowena Thomas and Moniek Tromp and John J. Rehr and Ralph G. Nuzzo and Anatoly I. Frenkel},
  title = {Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts},
  journal = {J. Phys. Chem. C},
  year = {2015},
  volume = {119},
  number = {45},
  pages = {25615-25627},
  url = {http://dx.doi.org/10.1021/acs.jpcc.5b08267},
  doi = {10.1021/acs.jpcc.5b08267}
}
Gilmore K, Vinson J, Shirley EL, Prendergast D, Pemmaraju CD, Kas JJ, Vila FD and Rehr JJ (2015), "Efficient implementation of core-excitation Bethe-Salpeter equation calculations", Comput. Phys. Commun.. Vol. 197, pp. 109 - 117.
BibTeX:
@article{CPC.2015.197.109,
  author = {K. Gilmore and John Vinson and E. L. Shirley and D. Prendergast and C. D. Pemmaraju and J. J. Kas and F. D. Vila and J. J. Rehr},
  title = {Efficient implementation of core-excitation Bethe-Salpeter equation calculations},
  journal = {Comput. Phys. Commun.},
  year = {2015},
  volume = {197},
  pages = {109 - 117},
  url = {http://www.sciencedirect.com/science/article/pii/S0010465515003008},
  doi = {10.1016/j.cpc.2015.08.014}
}
Kas JJ, Vila FD, Rehr JJ and Chambers SA (2015), "Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra", Phys. Rev. B., Mar, 2015. Vol. 91, pp. 121112. American Physical Society.
BibTeX:
@article{PRB.2015.91.121112,
  author = {Kas, J. J. and Vila, F. D. and Rehr, J. J. and Chambers, S. A.},
  title = {Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2015},
  volume = {91},
  pages = {121112},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.91.121112},
  doi = {10.1103/PhysRevB.91.121112}
}
Frenkel AI, Cason MW, Elsen A, Jung U, Small MW, Nuzzo RG, Vila FD, Rehr JJ, Stach EA and Yang JC (2014), "Critical review: Effects of complex interactions on structure and dynamics of supported metal catalysts", J. Vac. Sci. Technol., A. Vol. 32(2)
BibTeX:
@article{JoVSTA.2014.32.,
  author = {Frenkel, Anatoly I. and Cason, Michael W. and Elsen, Annika and Jung, Ulrich and Small, Matthew W. and Nuzzo, Ralph G. and Vila, Fernando D. and Rehr, John J. and Stach, Eric A. and Yang, Judith C.},
  title = {Critical review: Effects of complex interactions on structure and dynamics of supported metal catalysts},
  journal = {J. Vac. Sci. Technol., A},
  year = {2014},
  volume = {32},
  number = {2},
  url = {http://scitation.aip.org/content/avs/journal/jvsta/32/2/10.1116/1.4820493},
  doi = {10.1116/1.4820493}
}
He L, Liu F, Hautier G, Oliveira MJT, Marques MAL, Vila FD, Rehr JJ, Rignanese G-M and Zhou A (2014), "Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations", Phys. Rev. B., Feb, 2014. Vol. 89, pp. 064305. American Physical Society.
BibTeX:
@article{PRB.2014.89.64305,
  author = {He, Lianhua and Liu, Fang and Hautier, Geoffroy and Oliveira, Micael J. T. and Marques, Miguel A. L. and Vila, Fernando D. and Rehr, J. J. and Rignanese, G.-M. and Zhou, Aihui},
  title = {Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2014},
  volume = {89},
  pages = {064305},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.89.064305},
  doi = {10.1103/PhysRevB.89.064305}
}
Rehr JJ and Vila FD (2014), "Dynamic structural disorder in supported nanoscale catalysts", Journal of Chemical Physics. Vol. 140(13)
BibTeX:
@article{TJoCP.2014.140.,
  author = {Rehr, J. J. and Vila, F. D.},
  title = {Dynamic structural disorder in supported nanoscale catalysts},
  journal = {Journal of Chemical Physics},
  year = {2014},
  volume = {140},
  number = {13},
  url = {http://scitation.aip.org/content/aip/journal/jcp/140/13/10.1063/1.4869178},
  doi = {10.1063/1.4869178}
}
Story SM, Kas JJ, Vila FD, Verstraete MJ and Rehr JJ (2014), "Cumulant expansion for phonon contributions to the electron spectral function", Phys. Rev. B., Nov, 2014. Vol. 90, pp. 195135. American Physical Society.
BibTeX:
@article{PRB.2014.90.195135,
  author = {Story, S. M. and Kas, J. J. and Vila, F. D. and Verstraete, M. J. and Rehr, J. J.},
  title = {Cumulant expansion for phonon contributions to the electron spectral function},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2014},
  volume = {90},
  pages = {195135},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.90.195135},
  doi = {10.1103/PhysRevB.90.195135}
}
Carroll TX, Zahl MG, Børve KJ, Sæthre LJ, Decleva P, Ponzi A, Kas JJ, Vila FD, Rehr JJ and Thomas TD (2013), "Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne", J. Chem. Phys.. Vol. 138(23)
BibTeX:
@article{TJoCP.2013.138.,
  author = {Carroll, Thomas X. and Zahl, Maria G. and Børve, Knut J. and Sæthre, Leif J. and Decleva, Piero and Ponzi, Aurora and Kas, Joshua J. and Vila, Fernando D. and Rehr, John J. and Thomas, T. Darrah},
  title = {Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne},
  journal = {J. Chem. Phys.},
  year = {2013},
  volume = {138},
  number = {23},
  url = {http://scitation.aip.org/content/aip/journal/jcp/138/23/10.1063/1.4810870},
  doi = {10.1063/1.4810870}
}
Martensson N, Söderström J, Svensson S, Travnikova O, Patanen M, Miron C, Sæthre LJ, Børve KJ, Thomas TD, Kas JJ, Vila FD and Rehr JJ (2013), "On the relation between X-ray Photoelectron Spectroscopy and XAFS", J. Phys. Conf. Ser.. Vol. 430(1), pp. 012131.
BibTeX:
@article{JoPCS.2013.430.12131,
  author = {N Martensson and J Söderström and S Svensson and O Travnikova and M Patanen and C Miron and L J Sæthre and K J Børve and T D Thomas and J J Kas and F D Vila and J J Rehr},
  title = {On the relation between X-ray Photoelectron Spectroscopy and XAFS},
  journal = {J. Phys. Conf. Ser.},
  year = {2013},
  volume = {430},
  number = {1},
  pages = {012131},
  url = {http://stacks.iop.org/1742-6596/430/i=1/a=012131},
  doi = {10.1088/1742-6596/430/1/012131}
}
Vila FD, Rehr JJ, Kelly SD and Bare SR (2013), "Operando Effects on the Structure and Dynamics of Pt_nSn_m/γ-Al_2O_3 from Ab Initio Molecular Dynamics and X-ray Absorption Spectra", J. Phys. Chem. C. Vol. 117(24), pp. 12446-12457.
BibTeX:
@article{TJoPCC.2013.117.12446,
  author = {Fernando D. Vila and John J. Rehr and Shelly D. Kelly and Simon R. Bare},
  title = {Operando Effects on the Structure and Dynamics of Pt_nSn_m/γ-Al_2O_3 from Ab Initio Molecular Dynamics and X-ray Absorption Spectra},
  journal = {J. Phys. Chem. C},
  year = {2013},
  volume = {117},
  number = {24},
  pages = {12446-12457},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp403931z},
  doi = {10.1021/jp403931z}
}
Wikfeldt KT, Batista ER, Vila FD and Jonsson H (2013), "A transferable H_2O interaction potential based on a single center multipole expansion: SCME", Phys. Chem. Chem. Phys.. Vol. 15, pp. 16542-16556. The Royal Society of Chemistry.
BibTeX:
@article{PCCP.2013.15.16542,
  author = {Wikfeldt, K. T. and Batista, E. R. and Vila, F. D. and Jonsson, H.},
  title = {A transferable H_2O interaction potential based on a single center multipole expansion: SCME},
  journal = {Phys. Chem. Chem. Phys.},
  publisher = {The Royal Society of Chemistry},
  year = {2013},
  volume = {15},
  pages = {16542-16556},
  url = {http://dx.doi.org/10.1039/C3CP52097H},
  doi = {10.1039/C3CP52097H}
}
Brown MA, Vila FD, Sterrer M, Thürmer S, Winter B, Ammann M, Rehr JJ and van Bokhoven JA (2012), "Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO^-) in Aqueous Solutions", J. Phys. Chem. Lett.. Vol. 3(13), pp. 1754-1759.
BibTeX:
@article{TJoPCL.2012.3.1754,
  author = {Matthew A. Brown and Fernando D. Vila and Martin Sterrer and Stephan Thürmer and Bernd Winter and Markus Ammann and John J. Rehr and Jeroen A. van Bokhoven},
  title = {Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO^-) in Aqueous Solutions},
  journal = {J. Phys. Chem. Lett.},
  year = {2012},
  volume = {3},
  number = {13},
  pages = {1754-1759},
  note = {PMID: 26291855},
  url = {http://dx.doi.org/10.1021/jz300510r},
  doi = {10.1021/jz300510r}
}
Goldberg IG, Vila FD and Jach T (2012), "Surface Effects on the Crystallization of Cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX) and the Consequences for its N K X-ray Emission Spectrum", J. Phys. Chem. A. Vol. 116(40), pp. 9897-9899.
BibTeX:
@article{TJoPCA.2012.116.9897,
  author = {Ilana G. Goldberg and Fernando D. Vila and Terrence Jach},
  title = {Surface Effects on the Crystallization of Cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX) and the Consequences for its N K X-ray Emission Spectrum},
  journal = {J. Phys. Chem. A},
  year = {2012},
  volume = {116},
  number = {40},
  pages = {9897-9899},
  note = {PMID: 22974270},
  url = {http://dx.doi.org/10.1021/jp306978x},
  doi = {10.1021/jp306978x}
}
Jorissen K, Vila FD and Rehr JJ (2012), "A high performance scientific cloud computing environment for materials simulations", Comput. Phys. Commun.. Vol. 183(9), pp. 1911 - 1919.
BibTeX:
@article{CPC.2012.183.1911,
  author = {K. Jorissen and F. D. Vila and J. J. Rehr},
  title = {A high performance scientific cloud computing environment for materials simulations},
  journal = {Comput. Phys. Commun.},
  year = {2012},
  volume = {183},
  number = {9},
  pages = {1911 - 1919},
  url = {http://www.sciencedirect.com/science/article/pii/S001046551200149X},
  doi = {10.1016/j.cpc.2012.04.010}
}
Lee AJ, Vila FD and Rehr JJ (2012), "Local time-correlation approach for calculations of x-ray spectra", Phys. Rev. B., Sep, 2012. Vol. 86, pp. 115107. American Physical Society.
BibTeX:
@article{PRB.2012.86.115107,
  author = {Lee, A. J. and Vila, F. D. and Rehr, J. J.},
  title = {Local time-correlation approach for calculations of x-ray spectra},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2012},
  volume = {86},
  pages = {115107},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.86.115107},
  doi = {10.1103/PhysRevB.86.115107}
}
Söderström J, Mårtensson N, Travnikova O, Patanen M, Miron C, Sæthre LJ, Børve KJ, Rehr JJ, Kas JJ, Vila FD, Thomas TD and Svensson S (2012), "Nonstoichiometric Intensities in Core Photoelectron Spectroscopy", Phys. Rev. Lett.., May, 2012. Vol. 108, pp. 193005. American Physical Society.
BibTeX:
@article{PRL.2012.108.193005,
  author = {Söderström, J. and Mårtensson, N. and Travnikova, O. and Patanen, M. and Miron, C. and Sæthre, L. J. and Børve, K. J. and Rehr, J. J. and Kas, J. J. and Vila, F. D. and Thomas, T. D. and Svensson, S.},
  title = {Nonstoichiometric Intensities in Core Photoelectron Spectroscopy},
  journal = {Phys. Rev. Lett.},
  publisher = {American Physical Society},
  year = {2012},
  volume = {108},
  pages = {193005},
  url = {http://link.aps.org/doi/10.1103/PhysRevLett.108.193005},
  doi = {10.1103/PhysRevLett.108.193005}
}
Vila FD, Lindahl VE and Rehr JJ (2012), "X-ray absorption Debye-Waller factors from ab initio molecular dynamics", Phys. Rev. B., Jan, 2012. Vol. 85, pp. 024303. American Physical Society.
BibTeX:
@article{PRB.2012.85.24303,
  author = {Vila, F. D. and Lindahl, V. E. and Rehr, J. J.},
  title = {X-ray absorption Debye-Waller factors from ab initio molecular dynamics},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2012},
  volume = {85},
  pages = {024303},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.85.024303},
  doi = {10.1103/PhysRevB.85.024303}
}
Vinson J, Kas JJ, Vila FD, Rehr JJ and Shirley EL (2012), "Theoretical optical and x-ray spectra of liquid and solid H_2O", Phys. Rev. B., Jan, 2012. Vol. 85, pp. 045101. American Physical Society.
BibTeX:
@article{PRB.2012.85.45101,
  author = {Vinson, J. and Kas, J. J. and Vila, F. D. and Rehr, J. J. and Shirley, E. L.},
  title = {Theoretical optical and x-ray spectra of liquid and solid H_2O},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2012},
  volume = {85},
  pages = {045101},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.85.045101},
  doi = {10.1103/PhysRevB.85.045101}
}
Ahmed T, Das T, Kas JJ, Lin H, Barbiellini B, Vila FD, Markiewicz RS, Bansil A and Rehr JJ (2011), "X-ray absorption near-edge spectra of overdoped La_2-xSr_xCuO_4 high-T_c superconductors", Phys. Rev. B., Mar, 2011. Vol. 83, pp. 115117. American Physical Society.
BibTeX:
@article{PRB.2011.83.115117,
  author = {Ahmed, Towfiq and Das, Tanmoy and Kas, J. J. and Lin, Hsin and Barbiellini, B. and Vila, Fernando D. and Markiewicz, R. S. and Bansil, A. and Rehr, J. J.},
  title = {X-ray absorption near-edge spectra of overdoped La_2-xSr_xCuO_4 high-T_c superconductors},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2011},
  volume = {83},
  pages = {115117},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115117},
  doi = {10.1103/PhysRevB.83.115117}
}
Bare SR, Kelly SD, D.Vila F, Boldingh E, Karapetrova E, Kas J, Mickelson GE, Modica FS, Yang N and Rehr JJ (2011), "Experimental (XAS, STEM, TPR, and XPS) and Theoretical (DFT) Characterization of Supported Rhenium Catalysts", J. Phys. Chem. C. Vol. 115(13), pp. 5740-5755.
BibTeX:
@article{TJoPCC.2011.115.5740,
  author = {Bare, Simon R. and Kelly, Shelly D. and D.Vila, Fernando and Boldingh, Edwin and Karapetrova, E. and Kas, Josh and Mickelson, George E. and Modica, Frank S. and Yang, Ning and Rehr, John J.},
  title = {Experimental (XAS, STEM, TPR, and XPS) and Theoretical (DFT) Characterization of Supported Rhenium Catalysts},
  journal = {J. Phys. Chem. C},
  year = {2011},
  volume = {115},
  number = {13},
  pages = {5740-5755},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp1105218},
  doi = {10.1021/jp1105218}
}
Vila FD, Jach T, Elam WT, Rehr JJ and Denlinger JD (2011), "X-ray Emission Spectroscopy of Nitrogen-Rich Compounds", J. Phys. Chem. A. Vol. 115(15), pp. 3243-3250.
BibTeX:
@article{TJoPCA.2011.115.3243,
  author = {Fernando D. Vila and Terrence Jach and W. T. Elam and John J. Rehr and J. D. Denlinger},
  title = {X-ray Emission Spectroscopy of Nitrogen-Rich Compounds},
  journal = {J. Phys. Chem. A},
  year = {2011},
  volume = {115},
  number = {15},
  pages = {3243-3250},
  note = {PMID: 21452848},
  url = {http://dx.doi.org/10.1021/jp108539v},
  doi = {10.1021/jp108539v}
}
Rehr JJ, Kas JJ, Vila FD, Prange MP and Jorissen K (2010), "Parameter-free calculations of X-ray spectra with FEFF9", Phys. Chem. Chem. Phys.. Vol. 12, pp. 5503-5513. The Royal Society of Chemistry.
BibTeX:
@article{PCCP.2010.12.5503,
  author = {Rehr, John J. and Kas, Joshua J. and Vila, Fernando D. and Prange, Micah P. and Jorissen, Kevin},
  title = {Parameter-free calculations of X-ray spectra with FEFF9},
  journal = {Phys. Chem. Chem. Phys.},
  publisher = {The Royal Society of Chemistry},
  year = {2010},
  volume = {12},
  pages = {5503-5513},
  url = {http://dx.doi.org/10.1039/B926434E},
  doi = {10.1039/B926434E}
}
Rehr JJ, Vila FD, Gardner JP, Svec L and Prange M (2010), "Scientific Computing in the Cloud", Computing in Science & Engineering. Vol. 12(3), pp. 34-43.
BibTeX:
@article{CiSE.2010.12.34,
  author = {Rehr, John J. and Vila, Fernando D. and Gardner, Jeffrey P. and Svec, Lucas and Prange, Micah},
  title = {Scientific Computing in the Cloud},
  journal = {Computing in Science & Engineering},
  year = {2010},
  volume = {12},
  number = {3},
  pages = {34-43},
  url = {http://scitation.aip.org/content/aip/journal/cise/12/3/10.1109/MCSE.2010.70},
  doi = {10.1109/MCSE.2010.70}
}
Veronesi G, Degli Esposti Boschi C, Ferrari L, Venturoli G, Boscherini F, Vila FD and Rehr JJ (2010), "Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations", Phys. Rev. B., Jul, 2010. Vol. 82, pp. 020101. American Physical Society.
BibTeX:
@article{PRB.2010.82.20101,
  author = {Veronesi, G. and Degli Esposti Boschi, C. and Ferrari, L. and Venturoli, G. and Boscherini, F. and Vila, F. D. and Rehr, J. J.},
  title = {Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2010},
  volume = {82},
  pages = {020101},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.82.020101},
  doi = {10.1103/PhysRevB.82.020101}
}
Vila FD, Strubbe DA, Takimoto Y, Andrade X, Rubio A, Louie SG and Rehr JJ (2010), "Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids", J. Chem. Phys.. Vol. 133(3)
BibTeX:
@article{TJoCP.2010.133.,
  author = {Vila, Fernando D. and Strubbe, David A. and Takimoto, Yoshinari and Andrade, Xavier and Rubio, Angel and Louie, Steven G. and Rehr, John J.},
  title = {Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids},
  journal = {J. Chem. Phys.},
  year = {2010},
  volume = {133},
  number = {3},
  url = {http://scitation.aip.org/content/aip/journal/jcp/133/3/10.1063/1.3457362},
  doi = {10.1063/1.3457362}
}
Fister TT, Nagle KP, Vila FD, Seidler GT, Hamner C, Cross JO and Rehr JJ (2009), "Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations", Phys. Rev. B., May, 2009. Vol. 79, pp. 174117. American Physical Society.
BibTeX:
@article{PRB.2009.79.174117,
  author = {Fister, Timothy T. and Nagle, Kenneth P. and Vila, Fernando D. and Seidler, Gerald T. and Hamner, Christopher and Cross, Julie O. and Rehr, John J.},
  title = {Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2009},
  volume = {79},
  pages = {174117},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.79.174117},
  doi = {10.1103/PhysRevB.79.174117}
}
Rehr JJ, Kas JJ, Prange MP, Sorini AP, Takimoto Y and Vila FD (2009), "Ab initio theory and calculations of X-ray spectra", C. R. Phys.. Vol. 10(6), pp. 548 - 559.
BibTeX:
@article{CRP.2009.10.548,
  author = {John J. Rehr and Joshua J. Kas and Micah P. Prange and Adam P. Sorini and Yoshinari Takimoto and Fernando D. Vila},
  title = {Ab initio theory and calculations of X-ray spectra},
  journal = {C. R. Phys.},
  year = {2009},
  volume = {10},
  number = {6},
  pages = {548 - 559},
  note = {Theoretical spectroscopySpectroscopie théorique},
  url = {http://www.sciencedirect.com/science/article/pii/S1631070508001084},
  doi = {10.1016/j.crhy.2008.08.004}
}
Fister TT, Seidler GT, Shirley EL, Vila FD, Rehr JJ, Nagle KP, Linehan JC and Cross JO (2008), "The local electronic structure of α-Li_3N", J. Chem. Phys.. Vol. 129(4)
BibTeX:
@article{TJoCP.2008.129.,
  author = {Fister, T. T. and Seidler, G. T. and Shirley, E. L. and Vila, F. D. and Rehr, J. J. and Nagle, K. P. and Linehan, J. C. and Cross, J. O.},
  title = {The local electronic structure of α-Li_3N},
  journal = {J. Chem. Phys.},
  year = {2008},
  volume = {129},
  number = {4},
  url = {http://scitation.aip.org/content/aip/journal/jcp/129/4/10.1063/1.2949550},
  doi = {10.1063/1.2949550}
}
Fister TT, Vila FD, Seidler GT, Svec L, Linehan JC and Cross JO (2008), "Local Electronic Structure of Dicarba-closo-dodecarboranes C_2B_10H_12", J. Am. Chem. Soc.. Vol. 130(3), pp. 925-932.
BibTeX:
@article{JotACS.2008.130.925,
  author = {Timothy T. Fister and Fernando D. Vila and Gerald T. Seidler and Lukas Svec and John C. Linehan and and Julie O. Cross},
  title = {Local Electronic Structure of Dicarba-closo-dodecarboranes C_2B_10H_12},
  journal = {J. Am. Chem. Soc.},
  year = {2008},
  volume = {130},
  number = {3},
  pages = {925-932},
  note = {PMID: 18163617},
  url = {http://dx.doi.org/10.1021/ja074794u},
  doi = {10.1021/ja074794u}
}
Lawler HM, Rehr JJ, Vila FD, Dalosto SD, Shirley EL and Levine ZH (2008), "Optical to UV spectra and birefringence of SiO_2 and TiO_2: First-principles calculations with excitonic effects", Phys. Rev. B., Nov, 2008. Vol. 78, pp. 205108. American Physical Society.
BibTeX:
@article{PRB.2008.78.205108,
  author = {Lawler, H. M. and Rehr, J. J. and Vila, F. D. and Dalosto, S. D. and Shirley, E. L. and Levine, Z. H.},
  title = {Optical to UV spectra and birefringence of SiO_2 and TiO_2: First-principles calculations with excitonic effects},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2008},
  volume = {78},
  pages = {205108},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.78.205108},
  doi = {10.1103/PhysRevB.78.205108}
}
Vila FD, Rehr JJ, Kas JJ, Nuzzo RG and Frenkel AI (2008), "Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations", Phys. Rev. B., Sep, 2008. Vol. 78, pp. 121404. American Physical Society.
BibTeX:
@article{PRB.2008.78.121404,
  author = {Vila, F. D. and Rehr, J. J. and Kas, J. J. and Nuzzo, R. G. and Frenkel, A. I.},
  title = {Dynamic structure in supported Pt nanoclusters: Real-time density functional theory and x-ray spectroscopy simulations},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2008},
  volume = {78},
  pages = {121404},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.78.121404},
  doi = {10.1103/PhysRevB.78.121404}
}
Isborn CM, Leclercq A, Vila FD, Dalton LR, Brédas JL, Eichinger BE and Robinson BH (2007), "Comparison of Static First Hyperpolarizabilities Calculated with Various Quantum Mechanical Methods", J. Phys. Chem. A. Vol. 111(7), pp. 1319-1327.
BibTeX:
@article{TJoPCA.2007.111.1319,
  author = {C. M. Isborn and A. Leclercq and F. D. Vila and L. R. Dalton and J. L. Brédas and B. E. Eichinger and B. H. Robinson},
  title = {Comparison of Static First Hyperpolarizabilities Calculated with Various Quantum Mechanical Methods},
  journal = {J. Phys. Chem. A},
  year = {2007},
  volume = {111},
  number = {7},
  pages = {1319-1327},
  note = {PMID: 17256825},
  url = {http://dx.doi.org/10.1021/jp064096g},
  doi = {10.1021/jp064096g}
}
Takimoto Y, Vila FD and Rehr JJ (2007), "Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules", J. Chem. Phys.. Vol. 127(15)
BibTeX:
@article{TJoCP.2007.127.,
  author = {Takimoto, Y. and Vila, F. D. and Rehr, J. J.},
  title = {Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules},
  journal = {J. Chem. Phys.},
  year = {2007},
  volume = {127},
  number = {15},
  url = {http://scitation.aip.org/content/aip/journal/jcp/127/15/10.1063/1.2790014},
  doi = {10.1063/1.2790014}
}
Vila FD, Rehr JJ, Rossner HH and Krappe HJ (2007), "Theoretical x-ray absorption Debye-Waller factors", Phys. Rev. B., Jul, 2007. Vol. 76, pp. 014301. American Physical Society.
BibTeX:
@article{PRB.2007.76.14301,
  author = {Vila, Fernando D. and Rehr, J. J. and Rossner, H. H. and Krappe, H. J.},
  title = {Theoretical x-ray absorption Debye-Waller factors},
  journal = {Phys. Rev. B},
  publisher = {American Physical Society},
  year = {2007},
  volume = {76},
  pages = {014301},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.76.014301},
  doi = {10.1103/PhysRevB.76.014301}
}
Vila FD and Jordan KD (2002), "Theoretical Study of the Dipole-Bound Excited States of I^-(H_2O)_4", J. Phys. Chem. A. Vol. 106(7), pp. 1391-1397.
BibTeX:
@article{TJoPCA.2002.106.1391,
  author = {Fernando D. Vila and and Kenneth D. Jordan},
  title = {Theoretical Study of the Dipole-Bound Excited States of I^-(H_2O)_4},
  journal = {J. Phys. Chem. A},
  year = {2002},
  volume = {106},
  number = {7},
  pages = {1391-1397},
  url = {http://dx.doi.org/10.1021/jp013169n},
  doi = {10.1021/jp013169n}
}
Vila FD, Borowski P and Jordan KD (2000), "Theoretical Study of the Low-Lying Electronically Excited States of Diacetylene", J. Phys. Chem. A. Vol. 104(39), pp. 9009-9016.
BibTeX:
@article{TJoPCA.2000.104.9009,
  author = {Fernando D. Vila and Piotr Borowski and Kenneth D. Jordan},
  title = {Theoretical Study of the Low-Lying Electronically Excited States of Diacetylene},
  journal = {J. Phys. Chem. A},
  year = {2000},
  volume = {104},
  number = {39},
  pages = {9009-9016},
  url = {http://dx.doi.org/10.1021/jp001969c},
  doi = {10.1021/jp001969c}
}
Ayotte P, Weddle GH, Bailey CG, Johnson MA, Vila FD and Jordan KD (1999), "Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network", J. Chem. Phys.. Vol. 110(13), pp. 6268-6277.
BibTeX:
@article{TJoCP.1999.110.6268,
  author = {Ayotte, Patrick and Weddle, Gary H. and Bailey, Christopher G. and Johnson, Mark A. and Vila, Fernando D. and Jordan, Kenneth D.},
  title = {Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network},
  journal = {J. Chem. Phys.},
  year = {1999},
  volume = {110},
  number = {13},
  pages = {6268-6277},
  url = {http://scitation.aip.org/content/aip/journal/jcp/110/13/10.1063/1.478531},
  doi = {10.1063/1.478531}
}
Clifford EP, Wenthold PG, Carl Lineberger W, Barney Ellison G, X. Wang C, J. Grabowski J, Vila FD and D. Jordan K (1998), "Properties of tetramethyleneethane (TME) as revealed by ion chemistry and ion photoelectron spectroscopy", J. Chem. Soc., Perkin Trans. 2. , pp. 1015-1022. The Royal Society of Chemistry.
BibTeX:
@article{JCSPT2.1998..1015,
  author = {Eileen P. Clifford and Paul G. Wenthold and Carl Lineberger, W. and Barney Ellison, G. and X. Wang, Cun and J. Grabowski, Joseph and Vila, Fernando D. and D. Jordan, Kenneth},
  title = {Properties of tetramethyleneethane (TME) as revealed by ion chemistry and ion photoelectron spectroscopy},
  journal = {J. Chem. Soc., Perkin Trans. 2},
  publisher = {The Royal Society of Chemistry},
  year = {1998},
  pages = {1015-1022},
  url = {http://dx.doi.org/10.1039/A707322D},
  doi = {10.1039/A707322D}
}
Pedulla JM, Vila FD and Jordan KD (1996), "Binding energy of the ring form of (H_2O)_6: Comparison of the predictions of conventional and localized-orbital MP2 calculations", J. Chem. Phys.. Vol. 105(24), pp. 11091-11099.
BibTeX:
@article{TJoCP.1996.105.11091,
  author = {J. Marc Pedulla and Fernando D. Vila and K. D. Jordan},
  title = {Binding energy of the ring form of (H_2O)_6: Comparison of the predictions of conventional and localized-orbital MP2 calculations},
  journal = {J. Chem. Phys.},
  year = {1996},
  volume = {105},
  number = {24},
  pages = {11091-11099},
  url = {http://scitation.aip.org/content/aip/journal/jcp/105/24/10.1063/1.472910},
  doi = {10.1063/1.472910}
}
Vila FD, Ventura ON, Varela JA and Longo E (1994), "An AM1 semiempirical study of the mechanism of sintering for ZnO in the presence of water and carbon dioxide", J. Mol. Struct. THEOCHEM. Vol. 305, pp. 175 - 184.
BibTeX:
@article{JoMST.1994.305.175,
  author = {Fernando D. Vila and Oscar N. Ventura and J. A. Varela and Elson Longo},
  title = {An AM1 semiempirical study of the mechanism of sintering for ZnO in the presence of water and carbon dioxide},
  journal = {J. Mol. Struct. THEOCHEM},
  year = {1994},
  volume = {305},
  pages = {175 - 184},
  url = {http://www.sciencedirect.com/science/article/pii/0166128094801525},
  doi = {10.1016/0166-1280(94)80152-5}
}