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Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl.

Journal of chemical theory and computation

Mok DW, Lee EP, Chau FT, Dyke JM.
PMID: 26610223
J Chem Theory Comput. 2009 Mar 10;5(3):565-79. doi: 10.1021/ct800513v.

RCCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X̃(1)A' and Ã(1)A'' states of HSiCl employing basis sets of up to the aug-cc-pV5Z quality. Contributions from core correlation and extrapolation to the complete basis set limit were included...

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Mok DW, Lee EP, Chau FT, et al. Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl. J Chem Theory Comput. 2009;5(3):565-79doi: 10.1021/ct800513v.
Mok, D. W., Lee, E. P., Chau, F. T., & Dyke, J. M. (2009). Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl. Journal of chemical theory and computation, 5(3), 565-79. https://doi.org/10.1021/ct800513v
Mok, Daniel W K, et al. "Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl." Journal of chemical theory and computation vol. 5,3 (2009): 565-79. doi: https://doi.org/10.1021/ct800513v
Mok DW, Lee EP, Chau FT, Dyke JM. Franck-Condon Simulations including Anharmonicity of the Ã(1)A''-X̃(1)A' Absorption and Single Vibronic Level Emission Spectra of HSiCl and DSiCl. J Chem Theory Comput. 2009 Mar 10;5(3):565-79. doi: 10.1021/ct800513v. PMID: 26610223.
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Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals.

Physical chemistry chemical physics : PCCP

McManus AL, Hoy EP, Mazziotti DA.
PMID: 25899890
Phys Chem Chem Phys. 2015 May 21;17(19):12521-9. doi: 10.1039/c5cp01310k.

The treatment of biradical chemistry presents a challenge for electronic structure theory, especially single-reference methods, as it requires the description of varying degrees and kinds of electron correlation. In this work we assess the ability of the parametric two-electron...

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McManus AL, Hoy EP, Mazziotti DA. Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals. Phys Chem Chem Phys. 2015;17(19):12521-9doi: 10.1039/c5cp01310k.
McManus, A. L., Hoy, E. P., & Mazziotti, D. A. (2015). Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals. Physical chemistry chemical physics : PCCP, 17(19), 12521-9. https://doi.org/10.1039/c5cp01310k
McManus, Alison L, et al. "Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals." Physical chemistry chemical physics : PCCP vol. 17,19 (2015): 12521-9. doi: https://doi.org/10.1039/c5cp01310k
McManus AL, Hoy EP, Mazziotti DA. Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals. Phys Chem Chem Phys. 2015 May 21;17(19):12521-9. doi: 10.1039/c5cp01310k. PMID: 25899890.
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Interaction potential and transport properties of NeO(+).

The Journal of chemical physics

Danailov DM, Viehland LA, Johnsen R, Wright TG, Lee EP.
PMID: 17764244
J Chem Phys. 2007 Aug 28;127(8):084303. doi: 10.1063/1.2762221.

The results of both experimental and theoretical studies of the mobility of O(+) in Ne are reported. Errors in the experiments have been carefully assessed, allowing the obtained data to serve as stringent tests of the ab initio potentials....

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Danailov DM, Viehland LA, Johnsen R, et al. Interaction potential and transport properties of NeO(+). J Chem Phys. 2007;127(8):084303doi: 10.1063/1.2762221.
Danailov, D. M., Viehland, L. A., Johnsen, R., Wright, T. G., & Lee, E. P. (2007). Interaction potential and transport properties of NeO(+). The Journal of chemical physics, 127(8), 084303. https://doi.org/10.1063/1.2762221
Danailov, Daniel M, et al. "Interaction potential and transport properties of NeO(+)." The Journal of chemical physics vol. 127,8 (2007): 084303. doi: https://doi.org/10.1063/1.2762221
Danailov DM, Viehland LA, Johnsen R, Wright TG, Lee EP. Interaction potential and transport properties of NeO(+). J Chem Phys. 2007 Aug 28;127(8):084303. doi: 10.1063/1.2762221. PMID: 17764244.
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Accurate potential energy curves for HeO-, NeO-, and ArO-: spectroscopy and transport coefficients.

The Journal of chemical physics

Viehland LA, Webb R, Lee EP, Wright TG.
PMID: 15836210
J Chem Phys. 2005 Mar 15;122(11):114302. doi: 10.1063/1.1861874.

We calculate accurate potential energy curves for HeO(-), NeO(-), and ArO(-), including the full counterpoise correction and allowing for spin-orbit effects. Comparison with previous curves is presented, where these are available. The three curves, (2)Sigma(12) (+), (2)Pi(12), and (2)Pi(32),...

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Viehland LA, Webb R, Lee EP, et al. Accurate potential energy curves for HeO-, NeO-, and ArO-: spectroscopy and transport coefficients. J Chem Phys. 2005;122(11):114302doi: 10.1063/1.1861874.
Viehland, L. A., Webb, R., Lee, E. P., & Wright, T. G. (2005). Accurate potential energy curves for HeO-, NeO-, and ArO-: spectroscopy and transport coefficients. The Journal of chemical physics, 122(11), 114302. https://doi.org/10.1063/1.1861874
Viehland, Larry A, et al. "Accurate potential energy curves for HeO-, NeO-, and ArO-: spectroscopy and transport coefficients." The Journal of chemical physics vol. 122,11 (2005): 114302. doi: https://doi.org/10.1063/1.1861874
Viehland LA, Webb R, Lee EP, Wright TG. Accurate potential energy curves for HeO-, NeO-, and ArO-: spectroscopy and transport coefficients. J Chem Phys. 2005 Mar 15;122(11):114302. doi: 10.1063/1.1861874. PMID: 15836210.
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Lightning observations by satellite.

Nature

Sparrow JG, Ney EP.
PMID: 16063094
Nature. 1971 Aug 20;232(5312):540-1. doi: 10.1038/232540a0.

No abstract available.

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Sparrow JG, Ney EP. Lightning observations by satellite. Nature. 1971;232(5312):540-1doi: 10.1038/232540a0.
Sparrow, J. G., & Ney, E. P. (1971). Lightning observations by satellite. Nature, 232(5312), 540-1. https://doi.org/10.1038/232540a0
Sparrow, J G, and Ney, E P. "Lightning observations by satellite." Nature vol. 232,5312 (1971): 540-1. doi: https://doi.org/10.1038/232540a0
Sparrow JG, Ney EP. Lightning observations by satellite. Nature. 1971 Aug 20;232(5312):540-1. doi: 10.1038/232540a0. PMID: 16063094.
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Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity.

The Journal of chemical physics

Mok DK, Lee EP, Chau FT, Dyke JM.
PMID: 15268255
J Chem Phys. 2004 Jan 15;120(3):1292-305. doi: 10.1063/1.1630559.

Potential energy functions (PEFs) of the X (1)A(') and A (1)A(") states of HSiF have been computed using the coupled-cluster single-double plus perturbative triple excitations and complete-active-space self-consistent-field multireference internally contracted configuration interaction methods, respectively, employing augmented correlation-consistent polarized-valence...

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Mok DK, Lee EP, Chau FT, et al. Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity. J Chem Phys. 2004;120(3):1292-305doi: 10.1063/1.1630559.
Mok, D. K., Lee, E. P., Chau, F. T., & Dyke, J. M. (2004). Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity. The Journal of chemical physics, 120(3), 1292-305. https://doi.org/10.1063/1.1630559
Mok, Daniel K W, et al. "Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity." The Journal of chemical physics vol. 120,3 (2004): 1292-305. doi: https://doi.org/10.1063/1.1630559
Mok DK, Lee EP, Chau FT, Dyke JM. Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity. J Chem Phys. 2004 Jan 15;120(3):1292-305. doi: 10.1063/1.1630559. PMID: 15268255.
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Visibility of comet nuclei.

Science (New York, N.Y.)

Ney EP.
PMID: 17814956
Science. 1982 Jan 22;215(4531):397-8. doi: 10.1126/science.215.4531.397.

Photography of the nucleus of comet Halley is the goal of several planned space missions. The nucleus of a comet is surrounded by a cloud of dust particles. If this cloud is optically thick, it will prevent observation of...

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Ney EP. Visibility of comet nuclei. Science. 1982;215(4531):397-8doi: 10.1126/science.215.4531.397.
Ney, E. P. (1982). Visibility of comet nuclei. Science (New York, N.Y.), 215(4531), 397-8. https://doi.org/10.1126/science.215.4531.397
Ney, E P. "Visibility of comet nuclei." Science (New York, N.Y.) vol. 215,4531 (1982): 397-8. doi: https://doi.org/10.1126/science.215.4531.397
Ney EP. Visibility of comet nuclei. Science. 1982 Jan 22;215(4531):397-8. doi: 10.1126/science.215.4531.397. PMID: 17814956.
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The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity.

Chemphyschem : a European journal of chemical physics and physical chemistry

Chau FT, Mok DK, Lee EP, Dyke JM.
PMID: 16208745
Chemphyschem. 2005 Oct 14;6(10):2037-45. doi: 10.1002/cphc.200500114.

Geometrical parameters, vibrational frequencies and relative electronic energies of the X2B1 state of CF2- and the X1A1 and ã3B1 states of CF2 have been calculated. Core-electron effects on the computed minimum-energy geometries and relative electronic energies have been investigated,...

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Chau FT, Mok DK, Lee EP, et al. The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity. Chemphyschem. 2005;6(10):2037-45doi: 10.1002/cphc.200500114.
Chau, F. T., Mok, D. K., Lee, E. P., & Dyke, J. M. (2005). The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity. Chemphyschem : a European journal of chemical physics and physical chemistry, 6(10), 2037-45. https://doi.org/10.1002/cphc.200500114
Chau, Foo-tim, et al. "The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 6,10 (2005): 2037-45. doi: https://doi.org/10.1002/cphc.200500114
Chau FT, Mok DK, Lee EP, Dyke JM. The singlet-triplet separation in CF2: state-of-the-art ab initio calculations and Franck-Condon simulations including anharmonicity. Chemphyschem. 2005 Oct 14;6(10):2037-45. doi: 10.1002/cphc.200500114. PMID: 16208745.
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A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2 -.

Chemphyschem : a European journal of chemical physics and physical chemistry

Dyke JM, Lee EP, Mok DK, Chau FT.
PMID: 16208746
Chemphyschem. 2005 Oct 14;6(10):2046-59. doi: 10.1002/cphc.200500194.

State-of-the-art ab initio calculations have been carried out on the X1A1, ã3B1 and A1B1 states of CCl2 and the X2B1 state of CCl2-. Franck-Condon factors including anharmonicity have been calculated, between the CCl2 states, and between the CCl2- X2B1...

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Dyke JM, Lee EP, Mok DK, et al. A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2 -. Chemphyschem. 2005;6(10):2046-59doi: 10.1002/cphc.200500194.
Dyke, J. M., Lee, E. P., Mok, D. K., & Chau, F. T. (2005). A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2 -. Chemphyschem : a European journal of chemical physics and physical chemistry, 6(10), 2046-59. https://doi.org/10.1002/cphc.200500194
Dyke, John M, et al. "A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2 -." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 6,10 (2005): 2046-59. doi: https://doi.org/10.1002/cphc.200500194
Dyke JM, Lee EP, Mok DK, Chau FT. A combined ab initio/Franck-Condon study of the A-X single-vibronic-level emission spectrum of CCl2 and the photodetachment spectrum of CCl2 -. Chemphyschem. 2005 Oct 14;6(10):2046-59. doi: 10.1002/cphc.200500194. PMID: 16208746.
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The neurotrophin family of NGF-related neurotrophic factors.

Restorative neurology and neuroscience

Lindsay RM, Alderson RF, Friedman B, Hyman C, Ip NY, Furth ME, Maisonpierre PC, Squinto SP, Yancopoulos GD.
PMID: 21551605
Restor Neurol Neurosci. 1991 Jan 01;2(4):211-20. doi: 10.3233/RNN-1991-245608.

The recent molecular cloning of brain-derived neurotrophic factor (BDNF) and neurotrophin-3 (NT-3) has established the existence of an NGF-related family of neurotrophic factors - the neurotrophins. Purification and recombinant production of BDNF and NT-3 has allowed the initiation or...

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Lindsay RM, Alderson RF, Friedman B, et al. The neurotrophin family of NGF-related neurotrophic factors. Restor Neurol Neurosci. 1991;2(4):211-20doi: 10.3233/RNN-1991-245608.
Lindsay, R. M., Alderson, R. F., Friedman, B., Hyman, C., Ip, N. Y., Furth, M. E., Maisonpierre, P. C., Squinto, S. P., & Yancopoulos, G. D. (1991). The neurotrophin family of NGF-related neurotrophic factors. Restorative neurology and neuroscience, 2(4), 211-20. https://doi.org/10.3233/RNN-1991-245608
Lindsay, R M, et al. "The neurotrophin family of NGF-related neurotrophic factors." Restorative neurology and neuroscience vol. 2,4 (1991): 211-20. doi: https://doi.org/10.3233/RNN-1991-245608
Lindsay RM, Alderson RF, Friedman B, Hyman C, Ip NY, Furth ME, Maisonpierre PC, Squinto SP, Yancopoulos GD. The neurotrophin family of NGF-related neurotrophic factors. Restor Neurol Neurosci. 1991 Jan 01;2(4):211-20. doi: 10.3233/RNN-1991-245608. PMID: 21551605.
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Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-).

The Journal of chemical physics

Mok DK, Lee EP, Chau FT, Dyke JM.
PMID: 21974527
J Chem Phys. 2011 Sep 28;135(12):124312. doi: 10.1063/1.3640037.

Geometry optimization and harmonic vibrational frequency calculations have been carried out on the X̃(2)A(') state of P(2)H and the X̃(1)A(') state of P(2)H(-) using the restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] and explicitly correlated unrestricted-spin coupled-cluster single-double...

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Mok DK, Lee EP, Chau FT, et al. Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-). J Chem Phys. 2011;135(12):124312doi: 10.1063/1.3640037.
Mok, D. K., Lee, E. P., Chau, F. T., & Dyke, J. M. (2011). Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-). The Journal of chemical physics, 135(12), 124312. https://doi.org/10.1063/1.3640037
Mok, Daniel K W, et al. "Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-)." The Journal of chemical physics vol. 135,12 (2011): 124312. doi: https://doi.org/10.1063/1.3640037
Mok DK, Lee EP, Chau FT, Dyke JM. Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-). J Chem Phys. 2011 Sep 28;135(12):124312. doi: 10.1063/1.3640037. PMID: 21974527.
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Radiation from Solar Flares.

Science (New York, N.Y.)

Winckler JR, Ney EP, Curtis HJ.
PMID: 17830716
Science. 1961 Apr 21;133(3460):1276-9. doi: 10.1126/science.133.3460.1276.

No abstract available.

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Winckler JR, Ney EP, Curtis HJ. Radiation from Solar Flares. Science. 1961;133(3460):1276-9doi: 10.1126/science.133.3460.1276.
Winckler, J. R., Ney, E. P., & Curtis, H. J. (1961). Radiation from Solar Flares. Science (New York, N.Y.), 133(3460), 1276-9. https://doi.org/10.1126/science.133.3460.1276
Winckler, J R, et al. "Radiation from Solar Flares." Science (New York, N.Y.) vol. 133,3460 (1961): 1276-9. doi: https://doi.org/10.1126/science.133.3460.1276
Winckler JR, Ney EP, Curtis HJ. Radiation from Solar Flares. Science. 1961 Apr 21;133(3460):1276-9. doi: 10.1126/science.133.3460.1276. PMID: 17830716.
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Showing 1 to 12 of 219 entries