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The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies.

The journal of physical chemistry. B

Li C, Agarwal J, Schaefer HF.
PMID: 24494734
J Phys Chem B. 2014 Jun 19;118(24):6482-90. doi: 10.1021/jp412003s. Epub 2014 Feb 13.

The equilibrium geometries and vibrational frequencies of the extraordinary [ReH9](2-) dianion (D3h symmetry) are investigated using Hartree-Fock (HF) theory, coupled cluster theory with single and double excitations (CCSD), and coupled cluster theory with single, double, and perturbative triple excitations...

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Li C, Agarwal J, Schaefer HF. The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies. J Phys Chem B. 2014;118(24):6482-90doi: 10.1021/jp412003s.
Li, C., Agarwal, J., & Schaefer, H. F. (2014). The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies. The journal of physical chemistry. B, 118(24), 6482-90. https://doi.org/10.1021/jp412003s
Li, Chenyang, et al. "The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies." The journal of physical chemistry. B vol. 118,24 (2014): 6482-90. doi: https://doi.org/10.1021/jp412003s
Li C, Agarwal J, Schaefer HF. The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies. J Phys Chem B. 2014 Jun 19;118(24):6482-90. doi: 10.1021/jp412003s. Epub 2014 Feb 13. PMID: 24494734.
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Rotational diffusion of nonpolar and charged solutes in propylammonium nitrate-propylene glycol mixtures: does the organized structure of the ionic liquid influence solute rotation?.

The journal of physical chemistry. B

Prabhu SR, Dutt GB.
PMID: 24559021
J Phys Chem B. 2014 Mar 13;118(10):2738-45. doi: 10.1021/jp501343k. Epub 2014 Mar 03.

Rotational diffusion of two structurally similar nonpolar and charged solutes has been examined in mixtures of an ionic liquid and an organic solvent of comparable size and viscosity with an intent to find out whether the organized structure of...

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Prabhu SR, Dutt GB. Rotational diffusion of nonpolar and charged solutes in propylammonium nitrate-propylene glycol mixtures: does the organized structure of the ionic liquid influence solute rotation?. J Phys Chem B. 2014;118(10):2738-45doi: 10.1021/jp501343k.
Prabhu, S. R., & Dutt, G. B. (2014). Rotational diffusion of nonpolar and charged solutes in propylammonium nitrate-propylene glycol mixtures: does the organized structure of the ionic liquid influence solute rotation?. The journal of physical chemistry. B, 118(10), 2738-45. https://doi.org/10.1021/jp501343k
Prabhu, Sugosh R, and Dutt, G B. "Rotational diffusion of nonpolar and charged solutes in propylammonium nitrate-propylene glycol mixtures: does the organized structure of the ionic liquid influence solute rotation?." The journal of physical chemistry. B vol. 118,10 (2014): 2738-45. doi: https://doi.org/10.1021/jp501343k
Prabhu SR, Dutt GB. Rotational diffusion of nonpolar and charged solutes in propylammonium nitrate-propylene glycol mixtures: does the organized structure of the ionic liquid influence solute rotation?. J Phys Chem B. 2014 Mar 13;118(10):2738-45. doi: 10.1021/jp501343k. Epub 2014 Mar 03. PMID: 24559021.
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Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid.

The journal of physical chemistry. B

Hazelbaker ED, Budhathoki S, Katihar A, Shah JK, Maginn EJ, Vasenkov S.
PMID: 22770230
J Phys Chem B. 2012 Aug 02;116(30):9141-51. doi: 10.1021/jp304528d. Epub 2012 Jul 17.

Self-diffusion and related short-time dynamic and structural properties were investigated for mixtures of carbon dioxide and the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide [bmim](+)[Tf2N](-) for a broad range of carbon dioxide molar fractions and at different temperatures. The studies were performed...

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Hazelbaker ED, Budhathoki S, Katihar A, et al. Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid. J Phys Chem B. 2012;116(30):9141-51doi: 10.1021/jp304528d.
Hazelbaker, E. D., Budhathoki, S., Katihar, A., Shah, J. K., Maginn, E. J., & Vasenkov, S. (2012). Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid. The journal of physical chemistry. B, 116(30), 9141-51. https://doi.org/10.1021/jp304528d
Hazelbaker, Eric D, et al. "Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid." The journal of physical chemistry. B vol. 116,30 (2012): 9141-51. doi: https://doi.org/10.1021/jp304528d
Hazelbaker ED, Budhathoki S, Katihar A, Shah JK, Maginn EJ, Vasenkov S. Combined application of high-field diffusion NMR and molecular dynamics simulations to study dynamics in a mixture of carbon dioxide and an imidazolium-based ionic liquid. J Phys Chem B. 2012 Aug 02;116(30):9141-51. doi: 10.1021/jp304528d. Epub 2012 Jul 17. PMID: 22770230.
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Novel melt-processable poly(ether ether ketone)(PEEK)/inorganic fullerene-like WS(2) nanoparticles for critical applications.

The journal of physical chemistry. B

Naffakh M, Díez-Pascual AM, Marco C, Gómez MA, Jiménez I.
PMID: 20722359
J Phys Chem B. 2010 Sep 09;114(35):11444-53. doi: 10.1021/jp105340g.

The combination of high-performance thermoplastic poly(ether ether ketone) (PEEK) with inorganic fullerene-like tungsten disulfide (IF-WS(2)) nanoparticles offers an attractive way to combine the merits of organic and inorganic materials into novel polymer nanocomposite materials. Here, we report the processing...

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Naffakh M, Díez-Pascual AM, Marco C, et al. Novel melt-processable poly(ether ether ketone)(PEEK)/inorganic fullerene-like WS(2) nanoparticles for critical applications. J Phys Chem B. 2010;114(35):11444-53doi: 10.1021/jp105340g.
Naffakh, M., Díez-Pascual, A. M., Marco, C., Gómez, M. A., & Jiménez, I. (2010). Novel melt-processable poly(ether ether ketone)(PEEK)/inorganic fullerene-like WS(2) nanoparticles for critical applications. The journal of physical chemistry. B, 114(35), 11444-53. https://doi.org/10.1021/jp105340g
Naffakh, Mohammed, et al. "Novel melt-processable poly(ether ether ketone)(PEEK)/inorganic fullerene-like WS(2) nanoparticles for critical applications." The journal of physical chemistry. B vol. 114,35 (2010): 11444-53. doi: https://doi.org/10.1021/jp105340g
Naffakh M, Díez-Pascual AM, Marco C, Gómez MA, Jiménez I. Novel melt-processable poly(ether ether ketone)(PEEK)/inorganic fullerene-like WS(2) nanoparticles for critical applications. J Phys Chem B. 2010 Sep 09;114(35):11444-53. doi: 10.1021/jp105340g. PMID: 20722359.
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Conductivity and viscosity behavior of asymmetric phosphonium iodides.

The journal of physical chemistry. B

Ramírez RE, Torres-González LC, Hernández A, García A, Sánchez EM.
PMID: 20205443
J Phys Chem B. 2010 Apr 01;114(12):4271-5. doi: 10.1021/jp910706m.

In this work, we report the physicochemical properties of a variety of aliphatic phosphonium iodide (API) salts, including thermal degradation. Also, we compared the conductivity, viscosity, and fragility behavior of APIs to similar molten systems and related these properties...

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Ramírez RE, Torres-González LC, Hernández A, et al. Conductivity and viscosity behavior of asymmetric phosphonium iodides. J Phys Chem B. 2010;114(12):4271-5doi: 10.1021/jp910706m.
Ramírez, R. E., Torres-González, L. C., Hernández, A., García, A., & Sánchez, E. M. (2010). Conductivity and viscosity behavior of asymmetric phosphonium iodides. The journal of physical chemistry. B, 114(12), 4271-5. https://doi.org/10.1021/jp910706m
Ramírez, Rosa E, et al. "Conductivity and viscosity behavior of asymmetric phosphonium iodides." The journal of physical chemistry. B vol. 114,12 (2010): 4271-5. doi: https://doi.org/10.1021/jp910706m
Ramírez RE, Torres-González LC, Hernández A, García A, Sánchez EM. Conductivity and viscosity behavior of asymmetric phosphonium iodides. J Phys Chem B. 2010 Apr 01;114(12):4271-5. doi: 10.1021/jp910706m. PMID: 20205443.
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Perfluoroalkane force field for lipid membrane environments.

The journal of physical chemistry. B

von Rudorff GF, Watermann T, Sebastiani D.
PMID: 25275859
J Phys Chem B. 2014 Oct 30;118(43):12531-40. doi: 10.1021/jp507464m. Epub 2014 Oct 17.

In this work, we present atomic parameters of perfluoroalkanes for use within the CHARMM force field. Perfluorinated alkanes represent a special class of molecules. On the one hand, they are considerably more hydrophobic than lipids, but on the other...

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von Rudorff GF, Watermann T, Sebastiani D. Perfluoroalkane force field for lipid membrane environments. J Phys Chem B. 2014;118(43):12531-40doi: 10.1021/jp507464m.
von Rudorff, G. F., Watermann, T., & Sebastiani, D. (2014). Perfluoroalkane force field for lipid membrane environments. The journal of physical chemistry. B, 118(43), 12531-40. https://doi.org/10.1021/jp507464m
von Rudorff, Guido Falk, et al. "Perfluoroalkane force field for lipid membrane environments." The journal of physical chemistry. B vol. 118,43 (2014): 12531-40. doi: https://doi.org/10.1021/jp507464m
von Rudorff GF, Watermann T, Sebastiani D. Perfluoroalkane force field for lipid membrane environments. J Phys Chem B. 2014 Oct 30;118(43):12531-40. doi: 10.1021/jp507464m. Epub 2014 Oct 17. PMID: 25275859.
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Base triggered enhancement of first hyperpolarizability of a keto-enol tautomer.

The journal of physical chemistry. B

De S, Ray M, Pati AY, Das PK.
PMID: 24266533
J Phys Chem B. 2013 Dec 05;117(48):15086-92. doi: 10.1021/jp410368z. Epub 2013 Nov 22.

This work describes the base triggered enhancement of first hyperpolarizability of a tautomeric organic molecule, namely, benzoylacetanilide (BA). We have used the hyper-Rayleigh scattering technique to measure the first hyperpolarizability (β) of BA which exists in the pure keto...

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De S, Ray M, Pati AY, et al. Base triggered enhancement of first hyperpolarizability of a keto-enol tautomer. J Phys Chem B. 2013;117(48):15086-92doi: 10.1021/jp410368z.
De, S., Ray, M., Pati, A. Y., & Das, P. K. (2013). Base triggered enhancement of first hyperpolarizability of a keto-enol tautomer. The journal of physical chemistry. B, 117(48), 15086-92. https://doi.org/10.1021/jp410368z
De, Soumi, et al. "Base triggered enhancement of first hyperpolarizability of a keto-enol tautomer." The journal of physical chemistry. B vol. 117,48 (2013): 15086-92. doi: https://doi.org/10.1021/jp410368z
De S, Ray M, Pati AY, Das PK. Base triggered enhancement of first hyperpolarizability of a keto-enol tautomer. J Phys Chem B. 2013 Dec 05;117(48):15086-92. doi: 10.1021/jp410368z. Epub 2013 Nov 22. PMID: 24266533.
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Modeling excluded volume effects for the faithful description of the background signal in double electron-electron resonance.

The journal of physical chemistry. B

Kattnig DR, Reichenwallner J, Hinderberger D.
PMID: 24245922
J Phys Chem B. 2013 Dec 27;117(51):16542-57. doi: 10.1021/jp408338q. Epub 2013 Dec 11.

We discuss excluded volume effects on the background signal of double electron-electron resonance (DEER) experiments. Assuming spherically symmetric pervaded volumes, an analytical expression of the background signal is derived based on the shell-factorization approach. The effects of crowding and...

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Kattnig DR, Reichenwallner J, Hinderberger D. Modeling excluded volume effects for the faithful description of the background signal in double electron-electron resonance. J Phys Chem B. 2013;117(51):16542-57doi: 10.1021/jp408338q.
Kattnig, D. R., Reichenwallner, J., & Hinderberger, D. (2013). Modeling excluded volume effects for the faithful description of the background signal in double electron-electron resonance. The journal of physical chemistry. B, 117(51), 16542-57. https://doi.org/10.1021/jp408338q
Kattnig, Daniel R, et al. "Modeling excluded volume effects for the faithful description of the background signal in double electron-electron resonance." The journal of physical chemistry. B vol. 117,51 (2013): 16542-57. doi: https://doi.org/10.1021/jp408338q
Kattnig DR, Reichenwallner J, Hinderberger D. Modeling excluded volume effects for the faithful description of the background signal in double electron-electron resonance. J Phys Chem B. 2013 Dec 27;117(51):16542-57. doi: 10.1021/jp408338q. Epub 2013 Dec 11. PMID: 24245922.
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Sn(IV) Metalloporphyrin/Co(III) Complex: An All-Abundant-Element System for the Photocatalytic Production of H2 in Aqueous Solution.

The journal of physical chemistry. B

Mintrop L, Windisch J, Gotzmann C, Alberto R, Probst B, Kurz P.
PMID: 26230135
J Phys Chem B. 2015 Oct 29;119(43):13698-706. doi: 10.1021/acs.jpcb.5b03106. Epub 2015 Aug 13.

A new, molecular system for the light-driven production of hydrogen in aqueous solution was developed by combining a water-soluble tin porphyrin ([Sn(IV)Cl2TPPC], A) acting as photosensitizer with a cobalt-based proton-reduction catalyst ([Co(III)Cl(dmgH)2(py)], C). Under visible light illumination and with...

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Mintrop L, Windisch J, Gotzmann C, et al. Sn(IV) Metalloporphyrin/Co(III) Complex: An All-Abundant-Element System for the Photocatalytic Production of H2 in Aqueous Solution. J Phys Chem B. 2015;119(43):13698-706doi: 10.1021/acs.jpcb.5b03106.
Mintrop, L., Windisch, J., Gotzmann, C., Alberto, R., Probst, B., & Kurz, P. (2015). Sn(IV) Metalloporphyrin/Co(III) Complex: An All-Abundant-Element System for the Photocatalytic Production of H2 in Aqueous Solution. The journal of physical chemistry. B, 119(43), 13698-706. https://doi.org/10.1021/acs.jpcb.5b03106
Mintrop, Luise, et al. "Sn(IV) Metalloporphyrin/Co(III) Complex: An All-Abundant-Element System for the Photocatalytic Production of H2 in Aqueous Solution." The journal of physical chemistry. B vol. 119,43 (2015): 13698-706. doi: https://doi.org/10.1021/acs.jpcb.5b03106
Mintrop L, Windisch J, Gotzmann C, Alberto R, Probst B, Kurz P. Sn(IV) Metalloporphyrin/Co(III) Complex: An All-Abundant-Element System for the Photocatalytic Production of H2 in Aqueous Solution. J Phys Chem B. 2015 Oct 29;119(43):13698-706. doi: 10.1021/acs.jpcb.5b03106. Epub 2015 Aug 13. PMID: 26230135.
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Nature of Mesoscopic Organization in Protic Ionic Liquid-Alcohol Mixtures.

The journal of physical chemistry. B

Schroer W, Triolo A, Russina O.
PMID: 26895177
J Phys Chem B. 2016 Mar 10;120(9):2638-43. doi: 10.1021/acs.jpcb.6b01422. Epub 2016 Feb 26.

The mesoscopic morphology of mixtures of ethylammonium nitrate, a protic ionic liquid, and n-pentanol is explored for the first time using small angle X-ray scattering as a function of concentration and temperature. Both compounds are amphiphilic and characterized by...

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Schroer W, Triolo A, Russina O. Nature of Mesoscopic Organization in Protic Ionic Liquid-Alcohol Mixtures. J Phys Chem B. 2016;120(9):2638-43doi: 10.1021/acs.jpcb.6b01422.
Schroer, W., Triolo, A., & Russina, O. (2016). Nature of Mesoscopic Organization in Protic Ionic Liquid-Alcohol Mixtures. The journal of physical chemistry. B, 120(9), 2638-43. https://doi.org/10.1021/acs.jpcb.6b01422
Schroer, Wolffram, et al. "Nature of Mesoscopic Organization in Protic Ionic Liquid-Alcohol Mixtures." The journal of physical chemistry. B vol. 120,9 (2016): 2638-43. doi: https://doi.org/10.1021/acs.jpcb.6b01422
Schroer W, Triolo A, Russina O. Nature of Mesoscopic Organization in Protic Ionic Liquid-Alcohol Mixtures. J Phys Chem B. 2016 Mar 10;120(9):2638-43. doi: 10.1021/acs.jpcb.6b01422. Epub 2016 Feb 26. PMID: 26895177.
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Connections between the Anomalous Volumetric Properties of Alcohols in Aqueous Solution and the Volume of Hydrophobic Association.

The journal of physical chemistry. B

Ashbaugh HS, Barnett JW, Saltzman A, Langrehr M, Houser H.
PMID: 28968101
J Phys Chem B. 2018 Apr 05;122(13):3242-3250. doi: 10.1021/acs.jpcb.7b08728. Epub 2017 Oct 16.

The partial molar volumes of alcohols in water exhibit a non-monotonic dependence on concentration at room temperature, initially decreasing with increasing concentration before passing through a minimum and rising to the pure liquid plateau. This anomalous behavior is associated...

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Ashbaugh HS, Barnett JW, Saltzman A, et al. Connections between the Anomalous Volumetric Properties of Alcohols in Aqueous Solution and the Volume of Hydrophobic Association. J Phys Chem B. 2017;122(13):3242-3250doi: 10.1021/acs.jpcb.7b08728.
Ashbaugh, H. S., Barnett, J. W., Saltzman, A., Langrehr, M., & Houser, H. (2018). Connections between the Anomalous Volumetric Properties of Alcohols in Aqueous Solution and the Volume of Hydrophobic Association. The journal of physical chemistry. B, 122(13), 3242-3250. https://doi.org/10.1021/acs.jpcb.7b08728
Ashbaugh, Henry S, et al. "Connections between the Anomalous Volumetric Properties of Alcohols in Aqueous Solution and the Volume of Hydrophobic Association." The journal of physical chemistry. B vol. 122,13 (2018): 3242-3250. doi: https://doi.org/10.1021/acs.jpcb.7b08728
Ashbaugh HS, Barnett JW, Saltzman A, Langrehr M, Houser H. Connections between the Anomalous Volumetric Properties of Alcohols in Aqueous Solution and the Volume of Hydrophobic Association. J Phys Chem B. 2018 Apr 05;122(13):3242-3250. doi: 10.1021/acs.jpcb.7b08728. Epub 2017 Oct 16. PMID: 28968101.
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Exploration of CO2-Philicity of Poly(vinyl acetate-co-alkyl vinyl ether) through Molecular Modeling and Dissolution Behavior Measurement.

The journal of physical chemistry. B

Hu D, Sun S, Yuan PQ, Zhao L, Liu T.
PMID: 26332013
J Phys Chem B. 2015 Sep 24;119(38):12490-501. doi: 10.1021/acs.jpcb.5b08393. Epub 2015 Sep 10.

Hydrocarbon CO2-philes are of great interest for use in expanding CO2 applications as a green solvent. In this work, multiscale molecular modeling and dissolution behavior measurement were both applied to explore CO2-philicity of the poly(vinyl acetate) (PVAc)-based copolymer. Introduction...

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Hu D, Sun S, Yuan PQ, et al. Exploration of CO2-Philicity of Poly(vinyl acetate-co-alkyl vinyl ether) through Molecular Modeling and Dissolution Behavior Measurement. J Phys Chem B. 2015;119(38):12490-501doi: 10.1021/acs.jpcb.5b08393.
Hu, D., Sun, S., Yuan, P. Q., Zhao, L., & Liu, T. (2015). Exploration of CO2-Philicity of Poly(vinyl acetate-co-alkyl vinyl ether) through Molecular Modeling and Dissolution Behavior Measurement. The journal of physical chemistry. B, 119(38), 12490-501. https://doi.org/10.1021/acs.jpcb.5b08393
Hu, Dongdong, et al. "Exploration of CO2-Philicity of Poly(vinyl acetate-co-alkyl vinyl ether) through Molecular Modeling and Dissolution Behavior Measurement." The journal of physical chemistry. B vol. 119,38 (2015): 12490-501. doi: https://doi.org/10.1021/acs.jpcb.5b08393
Hu D, Sun S, Yuan PQ, Zhao L, Liu T. Exploration of CO2-Philicity of Poly(vinyl acetate-co-alkyl vinyl ether) through Molecular Modeling and Dissolution Behavior Measurement. J Phys Chem B. 2015 Sep 24;119(38):12490-501. doi: 10.1021/acs.jpcb.5b08393. Epub 2015 Sep 10. PMID: 26332013.
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Showing 1 to 12 of 14814 entries