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Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane.

Physical chemistry chemical physics : PCCP

Juanes M, Vogt N, Demaison J, León I, Lesarri A, Rudolph HD.
PMID: 29086779
Phys Chem Chem Phys. 2017 Nov 08;19(43):29162-29169. doi: 10.1039/c7cp06135h.

An experimental-computational methodology combining rotational data, high-level ab initio calculations and predicate least-squares fitting is applied to the axial-equatorial isomerism and semiexperimental equilibrium structure determination of fluorocyclohexane. New supersonic-jet microwave measurements of the rotational spectra of the two molecular...

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Juanes M, Vogt N, Demaison J, et al. Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane. Phys Chem Chem Phys. 2017;19(43):29162-29169doi: 10.1039/c7cp06135h.
Juanes, M., Vogt, N., Demaison, J., León, I., Lesarri, A., & Rudolph, H. D. (2017). Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane. Physical chemistry chemical physics : PCCP, 19(43), 29162-29169. https://doi.org/10.1039/c7cp06135h
Juanes, Marcos, et al. "Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane." Physical chemistry chemical physics : PCCP vol. 19,43 (2017): 29162-29169. doi: https://doi.org/10.1039/c7cp06135h
Juanes M, Vogt N, Demaison J, León I, Lesarri A, Rudolph HD. Axial-equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane. Phys Chem Chem Phys. 2017 Nov 08;19(43):29162-29169. doi: 10.1039/c7cp06135h. PMID: 29086779.
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Radio-Frequency, Centimeter-Wave, Millimeter-Wave, and Infrared Spectra of SiDF(3) in the v(6) = 1 Excited State.

Journal of molecular spectroscopy

Margulès L, Cosléou J, Bocquet R, Demaison J, Mkadmi EB, Bürger H, Wötzel U, Harder H, Mäder H.
PMID: 10409448
J Mol Spectrosc. 1999 Aug;196(2):175-188. doi: 10.1006/jmsp.1999.7862.

This paper deals with the first study of high-resolution radio-frequency, centimeter-wave, millimeter-wave, and infrared spectra of the deuterated isotopomer of trifluorosilane, SiDF(3), in its lowest degenerate excited v(6) = 1 state. Following the work of E. I. Lobodenko, O....

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Margulès L, Cosléou J, Bocquet R, et al. Radio-Frequency, Centimeter-Wave, Millimeter-Wave, and Infrared Spectra of SiDF(3) in the v(6) = 1 Excited State. J Mol Spectrosc. 1999;196(2):175-188doi: 10.1006/jmsp.1999.7862.
Margulès, L., Cosléou, J., Bocquet, R., Demaison, J., Mkadmi, E. B., Bürger, H., Wötzel, U., Harder, H., & Mäder, H. (1999). Radio-Frequency, Centimeter-Wave, Millimeter-Wave, and Infrared Spectra of SiDF(3) in the v(6) = 1 Excited State. Journal of molecular spectroscopy, 196(2), 175-188. https://doi.org/10.1006/jmsp.1999.7862
Margulès, et al. "Radio-Frequency, Centimeter-Wave, Millimeter-Wave, and Infrared Spectra of SiDF(3) in the v(6) = 1 Excited State." Journal of molecular spectroscopy vol. 196,2 (1999): 175-188. doi: https://doi.org/10.1006/jmsp.1999.7862
Margulès L, Cosléou J, Bocquet R, Demaison J, Mkadmi EB, Bürger H, Wötzel U, Harder H, Mäder H. Radio-Frequency, Centimeter-Wave, Millimeter-Wave, and Infrared Spectra of SiDF(3) in the v(6) = 1 Excited State. J Mol Spectrosc. 1999 Aug;196(2):175-188. doi: 10.1006/jmsp.1999.7862. PMID: 10409448.
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The Ground State Rotational Spectra of HDCO and D2CO.

Journal of molecular spectroscopy

Bocquet R, Demaison J, Cosléou J, Friedrich A, Margulès L, Macholl S, Mäder H, Beaky MM, Winnewisser G.
PMID: 10329280
J Mol Spectrosc. 1999 Jun;195(2):345-355. doi: 10.1006/jmsp.1999.7836.

The ground state rotational spectra of HDCO and D2CO have been measured from 5 to 2000 GHz. These new measurements together with older ones have been fitted to a standard A-reduced Watson-type Hamiltonian. The accuracy of the rotational and...

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Bocquet R, Demaison J, Cosléou J, et al. The Ground State Rotational Spectra of HDCO and D2CO. J Mol Spectrosc. 1999;195(2):345-355doi: 10.1006/jmsp.1999.7836.
Bocquet, R., Demaison, J., Cosléou, J., Friedrich, A., Margulès, L., Macholl, S., Mäder, H., Beaky, M. M., & Winnewisser, G. (1999). The Ground State Rotational Spectra of HDCO and D2CO. Journal of molecular spectroscopy, 195(2), 345-355. https://doi.org/10.1006/jmsp.1999.7836
Bocquet, et al. "The Ground State Rotational Spectra of HDCO and D2CO." Journal of molecular spectroscopy vol. 195,2 (1999): 345-355. doi: https://doi.org/10.1006/jmsp.1999.7836
Bocquet R, Demaison J, Cosléou J, Friedrich A, Margulès L, Macholl S, Mäder H, Beaky MM, Winnewisser G. The Ground State Rotational Spectra of HDCO and D2CO. J Mol Spectrosc. 1999 Jun;195(2):345-355. doi: 10.1006/jmsp.1999.7836. PMID: 10329280.
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Bismuthine BiH3: fact or fiction? High-resolution infrared, millimeter-wave, and Ab initio studies.

Angewandte Chemie (International ed. in English)

Jerzembeck W, Bürger H, Constantin L, Margulès L, Demaison J, Breidung J, Thiel W.
PMID: 12203530
Angew Chem Int Ed Engl. 2002 Jul 15;41(14):2550-2. doi: 10.1002/1521-3773(20020715)41:14<2550::AID-ANIE2550>3.0.CO;2-B.

No abstract available.

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Jerzembeck W, Bürger H, Constantin L, et al. Bismuthine BiH3: fact or fiction? High-resolution infrared, millimeter-wave, and Ab initio studies. Angew Chem Int Ed Engl. 2002;41(14):2550-2doi: 10.1002/1521-3773(20020715)41:14<2550::AID-ANIE2550>3.0.CO;2-B.
Jerzembeck, W., Bürger, H., Constantin, L., Margulès, L., Demaison, J., Breidung, J., & Thiel, W. (2002). Bismuthine BiH3: fact or fiction? High-resolution infrared, millimeter-wave, and Ab initio studies. Angewandte Chemie (International ed. in English), 41(14), 2550-2. https://doi.org/10.1002/1521-3773(20020715)41:14<2550::AID-ANIE2550>3.0.CO;2-B
Jerzembeck, Wolfgang, et al. "Bismuthine BiH3: fact or fiction? High-resolution infrared, millimeter-wave, and Ab initio studies." Angewandte Chemie (International ed. in English) vol. 41,14 (2002): 2550-2. doi: https://doi.org/10.1002/1521-3773(20020715)41:14<2550::AID-ANIE2550>3.0.CO;2-B
Jerzembeck W, Bürger H, Constantin L, Margulès L, Demaison J, Breidung J, Thiel W. Bismuthine BiH3: fact or fiction? High-resolution infrared, millimeter-wave, and Ab initio studies. Angew Chem Int Ed Engl. 2002 Jul 15;41(14):2550-2. doi: 10.1002/1521-3773(20020715)41:14<2550::AID-ANIE2550>3.0.CO;2-B. PMID: 12203530.
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High-Resolution Infrared and Millimeter-Wave Study of D(3)SiF: The Ground and v(3)=1 States of the (29)Si and (30)Si Species, and the v(3)=v(6)=1 and v(3)=2 States of D(3) (28)SiF.

Journal of molecular spectroscopy

Sari-Zizi NB, Najib H, Demaison J, Margulès L, Kisiel Z, Tretyakov MY, MKadmi EB, Bürger H.
PMID: 11437558
J Mol Spectrosc. 2001 Jul;208(1):101-109. doi: 10.1006/jmsp.2001.8361.

The nu(3) band of D(3)SiF near 890 cm(-1) recorded with a resolution of 2.4x10(-3) cm(-1) has been explored for the (29)Si and (30)Si isotopic species. Moreover, the nu(3)+nu(6)-nu(6) and 2nu(3)-nu(3) bands for the main (28)Si isotopomer have been assigned....

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Sari-Zizi NB, Najib H, Demaison J, et al. High-Resolution Infrared and Millimeter-Wave Study of D(3)SiF: The Ground and v(3)=1 States of the (29)Si and (30)Si Species, and the v(3)=v(6)=1 and v(3)=2 States of D(3) (28)SiF. J Mol Spectrosc. 2001;208(1):101-109doi: 10.1006/jmsp.2001.8361.
Sari-Zizi, N. B., Najib, H., Demaison, J., Margulès, L., Kisiel, Z., Tretyakov, M. Y., MKadmi, E. B., & Bürger, H. (2001). High-Resolution Infrared and Millimeter-Wave Study of D(3)SiF: The Ground and v(3)=1 States of the (29)Si and (30)Si Species, and the v(3)=v(6)=1 and v(3)=2 States of D(3) (28)SiF. Journal of molecular spectroscopy, 208(1), 101-109. https://doi.org/10.1006/jmsp.2001.8361
Sari-Zizi, N. Ben, et al. "High-Resolution Infrared and Millimeter-Wave Study of D(3)SiF: The Ground and v(3)=1 States of the (29)Si and (30)Si Species, and the v(3)=v(6)=1 and v(3)=2 States of D(3) (28)SiF." Journal of molecular spectroscopy vol. 208,1 (2001): 101-109. doi: https://doi.org/10.1006/jmsp.2001.8361
Sari-Zizi NB, Najib H, Demaison J, Margulès L, Kisiel Z, Tretyakov MY, MKadmi EB, Bürger H. High-Resolution Infrared and Millimeter-Wave Study of D(3)SiF: The Ground and v(3)=1 States of the (29)Si and (30)Si Species, and the v(3)=v(6)=1 and v(3)=2 States of D(3) (28)SiF. J Mol Spectrosc. 2001 Jul;208(1):101-109. doi: 10.1006/jmsp.2001.8361. PMID: 11437558.
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Mid- and Near-Infrared Spectra, Millimeterwave Spectra, and Global Analysis of (16)O(12)C(80)Se.

Journal of molecular spectroscopy

Litz M, Bürger H, Masukidi LS, Fayt A, Cosléou J, Dréan P, Margulès L, Demaison J.
PMID: 10409447
J Mol Spectrosc. 1999 Aug;196(2):155-174. doi: 10.1006/jmsp.1999.7852.

We have recorded a total of 12 FTIR spectra of monoisotopic OC(80)Se in different spectral regions with a resolution (1/maximum optical path difference) between 2.7 and 13.2 x 10(-3) cm(-1). These spectra spanned the range from 350 to 7800...

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Litz M, Bürger H, Masukidi LS, et al. Mid- and Near-Infrared Spectra, Millimeterwave Spectra, and Global Analysis of (16)O(12)C(80)Se. J Mol Spectrosc. 1999;196(2):155-174doi: 10.1006/jmsp.1999.7852.
Litz, M., Bürger, H., Masukidi, L. S., Fayt, A., Cosléou, J., Dréan, P., Margulès, L., & Demaison, J. (1999). Mid- and Near-Infrared Spectra, Millimeterwave Spectra, and Global Analysis of (16)O(12)C(80)Se. Journal of molecular spectroscopy, 196(2), 155-174. https://doi.org/10.1006/jmsp.1999.7852
Litz, et al. "Mid- and Near-Infrared Spectra, Millimeterwave Spectra, and Global Analysis of (16)O(12)C(80)Se." Journal of molecular spectroscopy vol. 196,2 (1999): 155-174. doi: https://doi.org/10.1006/jmsp.1999.7852
Litz M, Bürger H, Masukidi LS, Fayt A, Cosléou J, Dréan P, Margulès L, Demaison J. Mid- and Near-Infrared Spectra, Millimeterwave Spectra, and Global Analysis of (16)O(12)C(80)Se. J Mol Spectrosc. 1999 Aug;196(2):155-174. doi: 10.1006/jmsp.1999.7852. PMID: 10409447.
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Rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states: observation of Q-branch perturbation-allowed transitions with delta(k - l) = 0, +/-3, +/-6 and anomalies in the rovibrational structure of the v5 = 1 state.

The journal of physical chemistry. A

Macholl S, Mäder H, Harder H, Margulès L, Dréan P, Cosléou J, Demaison J, Pracna P.
PMID: 19123852
J Phys Chem A. 2009 Jan 29;113(4):668-79. doi: 10.1021/jp807342f.

The rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states has been investigated in the centimeter- and millimeter-wave ranges. R-branch (J + 1

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Macholl S, Mäder H, Harder H, et al. Rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states: observation of Q-branch perturbation-allowed transitions with delta(k - l) = 0, +/-3, +/-6 and anomalies in the rovibrational structure of the v5 = 1 state. J Phys Chem A. 2009;113(4):668-79doi: 10.1021/jp807342f.
Macholl, S., Mäder, H., Harder, H., Margulès, L., Dréan, P., Cosléou, J., Demaison, J., & Pracna, P. (2009). Rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states: observation of Q-branch perturbation-allowed transitions with delta(k - l) = 0, +/-3, +/-6 and anomalies in the rovibrational structure of the v5 = 1 state. The journal of physical chemistry. A, 113(4), 668-79. https://doi.org/10.1021/jp807342f
Macholl, Sven, et al. "Rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states: observation of Q-branch perturbation-allowed transitions with delta(k - l) = 0, +/-3, +/-6 and anomalies in the rovibrational structure of the v5 = 1 state." The journal of physical chemistry. A vol. 113,4 (2009): 668-79. doi: https://doi.org/10.1021/jp807342f
Macholl S, Mäder H, Harder H, Margulès L, Dréan P, Cosléou J, Demaison J, Pracna P. Rotational spectrum of NSF3 in the ground and v5 = 1 vibrational states: observation of Q-branch perturbation-allowed transitions with delta(k - l) = 0, +/-3, +/-6 and anomalies in the rovibrational structure of the v5 = 1 state. J Phys Chem A. 2009 Jan 29;113(4):668-79. doi: 10.1021/jp807342f. PMID: 19123852.
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Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads.

The Journal of chemical physics

Demaison J, Herman M, Liévin J.
PMID: 17477600
J Chem Phys. 2007 Apr 28;126(16):164305. doi: 10.1063/1.2722752.

The quadratic, cubic, and semidiagonal quartic force fields of cis- and trans-formic acid have been calculated using three different levels of theory. They all give satisfactory results, including the one at the lowest level of theory which is the...

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Demaison J, Herman M, Liévin J. Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads. J Chem Phys. 2007;126(16):164305doi: 10.1063/1.2722752.
Demaison, J., Herman, M., & Liévin, J. (2007). Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads. The Journal of chemical physics, 126(16), 164305. https://doi.org/10.1063/1.2722752
Demaison, J, et al. "Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads." The Journal of chemical physics vol. 126,16 (2007): 164305. doi: https://doi.org/10.1063/1.2722752
Demaison J, Herman M, Liévin J. Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads. J Chem Phys. 2007 Apr 28;126(16):164305. doi: 10.1063/1.2722752. PMID: 17477600.
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(12)C2H2-Ar van der Waals complex.

The journal of physical chemistry. A

Lauzin C, Didriche K, Macko P, Demaison J, Liévin J, Herman M.
PMID: 19281144
J Phys Chem A. 2009 Mar 19;113(11):2359-65. doi: 10.1021/jp8077908.

New theoretical and experimental results on the acetylene-Ar van der Waals complex are presented and the literature is reviewed. New ab initio calculations at the MP2 level were performed using large basis sets with diffuse functions and taking into...

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Lauzin C, Didriche K, Macko P, et al. (12)C2H2-Ar van der Waals complex. J Phys Chem A. 2009;113(11):2359-65doi: 10.1021/jp8077908.
Lauzin, C., Didriche, K., Macko, P., Demaison, J., Liévin, J., & Herman, M. (2009). (12)C2H2-Ar van der Waals complex. The journal of physical chemistry. A, 113(11), 2359-65. https://doi.org/10.1021/jp8077908
Lauzin, C, et al. "(12)C2H2-Ar van der Waals complex." The journal of physical chemistry. A vol. 113,11 (2009): 2359-65. doi: https://doi.org/10.1021/jp8077908
Lauzin C, Didriche K, Macko P, Demaison J, Liévin J, Herman M. (12)C2H2-Ar van der Waals complex. J Phys Chem A. 2009 Mar 19;113(11):2359-65. doi: 10.1021/jp8077908. PMID: 19281144.
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Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene.

The journal of physical chemistry. A

Rudolph HD, Demaison J, Császár AG.
PMID: 24160689
J Phys Chem A. 2013 Dec 05;117(48):12969-82. doi: 10.1021/jp408208s. Epub 2013 Nov 21.

Accurate equilibrium, re, structures of the monosubstituted benzene molecules benzonitrile, C6H5CN, and phenylacetylene, C6H5CCH, have been determined using two different, to some extent complementary techniques. The semiexperimental, r(e)(SE), structural parameters are the result of a least-squares fit to equilibrium...

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Rudolph HD, Demaison J, Császár AG. Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene. J Phys Chem A. 2013;117(48):12969-82doi: 10.1021/jp408208s.
Rudolph, H. D., Demaison, J., & Császár, A. G. (2013). Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene. The journal of physical chemistry. A, 117(48), 12969-82. https://doi.org/10.1021/jp408208s
Rudolph, Heinz Dieter, et al. "Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene." The journal of physical chemistry. A vol. 117,48 (2013): 12969-82. doi: https://doi.org/10.1021/jp408208s
Rudolph HD, Demaison J, Császár AG. Accurate determination of the deformation of the benzene ring upon substitution: equilibrium structures of benzonitrile and phenylacetylene. J Phys Chem A. 2013 Dec 05;117(48):12969-82. doi: 10.1021/jp408208s. Epub 2013 Nov 21. PMID: 24160689.
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Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane.

The Journal of chemical physics

Vogt N, Demaison J, Rudolph HD, Juanes M, Fernández J, Lesarri A.
PMID: 29448780
J Chem Phys. 2018 Feb 14;148(6):064306. doi: 10.1063/1.5018053.

The mixed regression method for determination of molecular structures is reviewed and applied to the investigation of ethynylcyclohexane, using both semiexperimental and mass-dependent methods. This methodology provides an efficient and computationally affordable route to obtain accurate molecular reference data,...

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Vogt N, Demaison J, Rudolph HD, et al. Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane. J Chem Phys. 2018;148(6):064306doi: 10.1063/1.5018053.
Vogt, N., Demaison, J., Rudolph, H. D., Juanes, M., Fernández, J., & Lesarri, A. (2018). Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane. The Journal of chemical physics, 148(6), 064306. https://doi.org/10.1063/1.5018053
Vogt, Natalja, et al. "Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane." The Journal of chemical physics vol. 148,6 (2018): 064306. doi: https://doi.org/10.1063/1.5018053
Vogt N, Demaison J, Rudolph HD, Juanes M, Fernández J, Lesarri A. Semiexperimental and mass-dependent structures by the mixed regression method: Accurate equilibrium structure and failure of the Kraitchman method for ethynylcyclohexane. J Chem Phys. 2018 Feb 14;148(6):064306. doi: 10.1063/1.5018053. PMID: 29448780.
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The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide.

Chemphyschem : a European journal of chemical physics and physical chemistry

Demaison J, Vogt N, Saragi RT, Juanes M, Rudolph HD, Lesarri A.
PMID: 30476349
Chemphyschem. 2019 Feb 04;20(3):366-373. doi: 10.1002/cphc.201800973. Epub 2018 Dec 21.

The disulfide bridge (-S-S-) is an important structural motif in organic and protein chemistry, but only a few accurate equilibrium structures are documented. We report the results of supersonic-jet microwave spectroscopy experiments on the rotational spectra of diphenyl disulfide,...

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Demaison J, Vogt N, Saragi RT, et al. The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide. Chemphyschem. 2018;20(3):366-373doi: 10.1002/cphc.201800973.
Demaison, J., Vogt, N., Saragi, R. T., Juanes, M., Rudolph, H. D., & Lesarri, A. (2019). The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide. Chemphyschem : a European journal of chemical physics and physical chemistry, 20(3), 366-373. https://doi.org/10.1002/cphc.201800973
Demaison, Jean, et al. "The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide." Chemphyschem : a European journal of chemical physics and physical chemistry vol. 20,3 (2019): 366-373. doi: https://doi.org/10.1002/cphc.201800973
Demaison J, Vogt N, Saragi RT, Juanes M, Rudolph HD, Lesarri A. The S-S Bridge: A Mixed Experimental-Computational Estimation of the Equilibrium Structure of Diphenyl Disulfide. Chemphyschem. 2019 Feb 04;20(3):366-373. doi: 10.1002/cphc.201800973. Epub 2018 Dec 21. PMID: 30476349.
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