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Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models.

Physical chemistry chemical physics : PCCP

O'Malley AJ, Catlow CR.
PMID: 24096905
Phys Chem Chem Phys. 2013 Nov 21;15(43):19024-30. doi: 10.1039/c3cp52653d.

The diffusion of n-alkanes ranging from length n-C8 to n-C20 in the zeolite silicalite is studied using classical molecular dynamics simulations. Different simulations were performed using a united-atom hydrocarbon model with a rigid zeolite framework, an all-atom hydrocarbon model...

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O'Malley AJ, Catlow CR. Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models. Phys Chem Chem Phys. 2013;15(43):19024-30doi: 10.1039/c3cp52653d.
O'Malley, A. J., & Catlow, C. R. (2013). Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models. Physical chemistry chemical physics : PCCP, 15(43), 19024-30. https://doi.org/10.1039/c3cp52653d
O'Malley, Alexander J, and Catlow, C Richard A. "Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models." Physical chemistry chemical physics : PCCP vol. 15,43 (2013): 19024-30. doi: https://doi.org/10.1039/c3cp52653d
O'Malley AJ, Catlow CR. Molecular dynamics simulations of longer n-alkanes in silicalite: a comparison of framework and hydrocarbon models. Phys Chem Chem Phys. 2013 Nov 21;15(43):19024-30. doi: 10.1039/c3cp52653d. PMID: 24096905.
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Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping.

Physical chemistry chemical physics : PCCP

Li M, Zhang J, Dang W, Cushing SK, Guo D, Wu N, Yin P.
PMID: 23995011
Phys Chem Chem Phys. 2013 Oct 14;15(38):16220-6. doi: 10.1039/c3cp51902c. Epub 2013 Sep 02.

The correlation of the electronic band structure with the photocatalytic activity of AgTaO3 has been studied by simulation and experiments. Doping wide band gap oxide semiconductors usually introduces discrete mid-gap states, which extends the light absorption but has limited...

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Li M, Zhang J, Dang W, et al. Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping. Phys Chem Chem Phys. 2013;15(38):16220-6doi: 10.1039/c3cp51902c.
Li, M., Zhang, J., Dang, W., Cushing, S. K., Guo, D., Wu, N., & Yin, P. (2013). Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping. Physical chemistry chemical physics : PCCP, 15(38), 16220-6. https://doi.org/10.1039/c3cp51902c
Li, Min, et al. "Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping." Physical chemistry chemical physics : PCCP vol. 15,38 (2013): 16220-6. doi: https://doi.org/10.1039/c3cp51902c
Li M, Zhang J, Dang W, Cushing SK, Guo D, Wu N, Yin P. Photocatalytic hydrogen generation enhanced by band gap narrowing and improved charge carrier mobility in AgTaO3 by compensated co-doping. Phys Chem Chem Phys. 2013 Oct 14;15(38):16220-6. doi: 10.1039/c3cp51902c. Epub 2013 Sep 02. PMID: 23995011.
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Nitrogen-enriched carbon electrodes in electrochemical capacitors: investigating accessible porosity using CM-SANS.

Physical chemistry chemical physics : PCCP

Rennie AJ, Hall PJ.
PMID: 23995080
Phys Chem Chem Phys. 2013 Oct 21;15(39):16774-8. doi: 10.1039/c3cp52233d. Epub 2013 Aug 30.

Carbon electrochemical capacitor electrodes containing nitrogen groups were studied with respect to their electrochemical behaviour, chemical composition and physical characteristics. Thermal treatment of nitrogen-enriched carbon materials in different atmospheres was used to control the specific type and concentration of...

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Rennie AJ, Hall PJ. Nitrogen-enriched carbon electrodes in electrochemical capacitors: investigating accessible porosity using CM-SANS. Phys Chem Chem Phys. 2013;15(39):16774-8doi: 10.1039/c3cp52233d.
Rennie, A. J., & Hall, P. J. (2013). Nitrogen-enriched carbon electrodes in electrochemical capacitors: investigating accessible porosity using CM-SANS. Physical chemistry chemical physics : PCCP, 15(39), 16774-8. https://doi.org/10.1039/c3cp52233d
Rennie, Anthony J R, and Hall, Peter J. "Nitrogen-enriched carbon electrodes in electrochemical capacitors: investigating accessible porosity using CM-SANS." Physical chemistry chemical physics : PCCP vol. 15,39 (2013): 16774-8. doi: https://doi.org/10.1039/c3cp52233d
Rennie AJ, Hall PJ. Nitrogen-enriched carbon electrodes in electrochemical capacitors: investigating accessible porosity using CM-SANS. Phys Chem Chem Phys. 2013 Oct 21;15(39):16774-8. doi: 10.1039/c3cp52233d. Epub 2013 Aug 30. PMID: 23995080.
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Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem.

Physical chemistry chemical physics : PCCP

Aguirre NF, Villarreal P, Delgado-Barrio G, Mitrushchenkov AO, de Lara-Castells MP.
PMID: 23595125
Phys Chem Chem Phys. 2013 Jul 07;15(25):10126-40. doi: 10.1039/c3cp50282a. Epub 2013 Apr 18.

The Full-Configuration-Interaction Nuclear-Orbital (FCI-NO) approach [J. Chem. Phys., 2009, 131, 19401], as the implementation of the quantum-chemistry ansatz, is overviewed and applied to (He)N-Cl2(X) clusters (N≤ 4). The ground and excited states of both fermionic (3)He and bosonic (4)He...

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Aguirre NF, Villarreal P, Delgado-Barrio G, et al. Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem. Phys Chem Chem Phys. 2013;15(25):10126-40doi: 10.1039/c3cp50282a.
Aguirre, N. F., Villarreal, P., Delgado-Barrio, G., Mitrushchenkov, A. O., & de Lara-Castells, M. P. (2013). Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem. Physical chemistry chemical physics : PCCP, 15(25), 10126-40. https://doi.org/10.1039/c3cp50282a
Aguirre, Néstor F, et al. "Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem." Physical chemistry chemical physics : PCCP vol. 15,25 (2013): 10126-40. doi: https://doi.org/10.1039/c3cp50282a
Aguirre NF, Villarreal P, Delgado-Barrio G, Mitrushchenkov AO, de Lara-Castells MP. Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem. Phys Chem Chem Phys. 2013 Jul 07;15(25):10126-40. doi: 10.1039/c3cp50282a. Epub 2013 Apr 18. PMID: 23595125.
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Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation.

Physical chemistry chemical physics : PCCP

Fernández I, Frenking G.
PMID: 22699392
Phys Chem Chem Phys. 2012 Nov 21;14(43):14869-77. doi: 10.1039/c2cp41244f. Epub 2012 Jun 15.

The structure and stability towards decomposition of eight novel noble gas compounds having a Xe-Xe bond, which have not been experimentally observed so far, have been studied computationally. In addition, the nature of the Xe-Xe interaction has been analysed...

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Fernández I, Frenking G. Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation. Phys Chem Chem Phys. 2012;14(43):14869-77doi: 10.1039/c2cp41244f.
Fernández, I., & Frenking, G. (2012). Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation. Physical chemistry chemical physics : PCCP, 14(43), 14869-77. https://doi.org/10.1039/c2cp41244f
Fernández, Israel, and Frenking, Gernot. "Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation." Physical chemistry chemical physics : PCCP vol. 14,43 (2012): 14869-77. doi: https://doi.org/10.1039/c2cp41244f
Fernández I, Frenking G. Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation. Phys Chem Chem Phys. 2012 Nov 21;14(43):14869-77. doi: 10.1039/c2cp41244f. Epub 2012 Jun 15. PMID: 22699392.
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Remarkable hydrogen storage properties for nanocrystalline MgH2 synthesised by the hydrogenolysis of Grignard reagents.

Physical chemistry chemical physics : PCCP

Setijadi EJ, Boyer C, Aguey-Zinsou KF.
PMID: 22801721
Phys Chem Chem Phys. 2012 Aug 28;14(32):11386-97. doi: 10.1039/c2cp41140g. Epub 2012 Jul 16.

The possibility of generating MgH(2) nanoparticles from Grignard reagents was investigated. To this aim, five Grignard compounds, i.e. di-n-butylmagnesium, tert-butylmagnesium chloride, allylmagnesium bromide, m-tolylmagnesium chloride, and methylmagnesium bromide were selected for the potential inductive effect of their hydrocarbon group...

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Setijadi EJ, Boyer C, Aguey-Zinsou KF. Remarkable hydrogen storage properties for nanocrystalline MgH2 synthesised by the hydrogenolysis of Grignard reagents. Phys Chem Chem Phys. 2012;14(32):11386-97doi: 10.1039/c2cp41140g.
Setijadi, E. J., Boyer, C., & Aguey-Zinsou, K. F. (2012). Remarkable hydrogen storage properties for nanocrystalline MgH2 synthesised by the hydrogenolysis of Grignard reagents. Physical chemistry chemical physics : PCCP, 14(32), 11386-97. https://doi.org/10.1039/c2cp41140g
Setijadi, Eki J, et al. "Remarkable hydrogen storage properties for nanocrystalline MgH2 synthesised by the hydrogenolysis of Grignard reagents." Physical chemistry chemical physics : PCCP vol. 14,32 (2012): 11386-97. doi: https://doi.org/10.1039/c2cp41140g
Setijadi EJ, Boyer C, Aguey-Zinsou KF. Remarkable hydrogen storage properties for nanocrystalline MgH2 synthesised by the hydrogenolysis of Grignard reagents. Phys Chem Chem Phys. 2012 Aug 28;14(32):11386-97. doi: 10.1039/c2cp41140g. Epub 2012 Jul 16. PMID: 22801721.
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Single-molecule SERS detection of C60.

Physical chemistry chemical physics : PCCP

Artur CG, Miller R, Meyer M, Le Ru EC, Etchegoin PG.
PMID: 22286367
Phys Chem Chem Phys. 2012 Mar 07;14(9):3219-25. doi: 10.1039/c2cp23853e. Epub 2012 Jan 27.

Single-molecule Surface-Enhanced Raman Scattering (SERS) detection of buckminsterfullerene (C(60)) is achieved by using different isotopologues of the molecule with a distribution around an average isotopic substitution ((12)C → (13)C) of ~30%. The distribution of different isotopologues creates a broad...

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Artur CG, Miller R, Meyer M, et al. Single-molecule SERS detection of C60. Phys Chem Chem Phys. 2012;14(9):3219-25doi: 10.1039/c2cp23853e.
Artur, C. G., Miller, R., Meyer, M., Le Ru, E. C., & Etchegoin, P. G. (2012). Single-molecule SERS detection of C60. Physical chemistry chemical physics : PCCP, 14(9), 3219-25. https://doi.org/10.1039/c2cp23853e
Artur, Camille G, et al. "Single-molecule SERS detection of C60." Physical chemistry chemical physics : PCCP vol. 14,9 (2012): 3219-25. doi: https://doi.org/10.1039/c2cp23853e
Artur CG, Miller R, Meyer M, Le Ru EC, Etchegoin PG. Single-molecule SERS detection of C60. Phys Chem Chem Phys. 2012 Mar 07;14(9):3219-25. doi: 10.1039/c2cp23853e. Epub 2012 Jan 27. PMID: 22286367.
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Water formation at low temperatures by surface O2 hydrogenation II: The reaction network.

Physical chemistry chemical physics : PCCP

Cuppen HM, Ioppolo S, Romanzin C, Linnartz H.
PMID: 20697615
Phys Chem Chem Phys. 2010 Oct 14;12(38):12077-88. doi: 10.1039/c0cp00251h. Epub 2010 Aug 09.

Water is abundantly present in the Universe. It is the main component of interstellar ice mantles and a key ingredient for life. Water in space is mainly formed through surface reactions. Three formation routes have been proposed in the...

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Cuppen HM, Ioppolo S, Romanzin C, et al. Water formation at low temperatures by surface O2 hydrogenation II: The reaction network. Phys Chem Chem Phys. 2010;12(38):12077-88doi: 10.1039/c0cp00251h.
Cuppen, H. M., Ioppolo, S., Romanzin, C., & Linnartz, H. (2010). Water formation at low temperatures by surface O2 hydrogenation II: The reaction network. Physical chemistry chemical physics : PCCP, 12(38), 12077-88. https://doi.org/10.1039/c0cp00251h
Cuppen, H M, et al. "Water formation at low temperatures by surface O2 hydrogenation II: The reaction network." Physical chemistry chemical physics : PCCP vol. 12,38 (2010): 12077-88. doi: https://doi.org/10.1039/c0cp00251h
Cuppen HM, Ioppolo S, Romanzin C, Linnartz H. Water formation at low temperatures by surface O2 hydrogenation II: The reaction network. Phys Chem Chem Phys. 2010 Oct 14;12(38):12077-88. doi: 10.1039/c0cp00251h. Epub 2010 Aug 09. PMID: 20697615.
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Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide.

Physical chemistry chemical physics : PCCP

Warmińska D, Stangret J.
PMID: 22286588
Phys Chem Chem Phys. 2012 Mar 07;14(9):3176-80. doi: 10.1039/c2cp23051h. Epub 2012 Jan 30.

The extra-thermodynamic tetraphenylphosphonium tetraphenylborate assumption has been tested for dimethylsulfoxide using ATR FTIR spectroscopy. Solute-affected DMSO spectra show that, contrary to the TPTB assumption, the charge density on BPh(4)(-) and Ph(4)P(+) ions is sufficiently high to influence the DMSO...

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Warmińska D, Stangret J. Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide. Phys Chem Chem Phys. 2012;14(9):3176-80doi: 10.1039/c2cp23051h.
Warmińska, D., & Stangret, J. (2012). Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide. Physical chemistry chemical physics : PCCP, 14(9), 3176-80. https://doi.org/10.1039/c2cp23051h
Warmińska, Dorota, and Stangret, Janusz. "Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide." Physical chemistry chemical physics : PCCP vol. 14,9 (2012): 3176-80. doi: https://doi.org/10.1039/c2cp23051h
Warmińska D, Stangret J. Application of the tetraphenylphosphonium tetraphenylborate (TPTB) assumption to the thermodynamic properties of solvated ions in dimethylsulfoxide. Phys Chem Chem Phys. 2012 Mar 07;14(9):3176-80. doi: 10.1039/c2cp23051h. Epub 2012 Jan 30. PMID: 22286588.
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Hemispherical nanobubbles reduce interfacial slippage in simple liquids.

Physical chemistry chemical physics : PCCP

Finger A, Johannsmann D.
PMID: 21918764
Phys Chem Chem Phys. 2011 Oct 28;13(40):18015-22. doi: 10.1039/c1cp21548e. Epub 2011 Sep 15.

Using an electrochemical quartz crystal microbalance (EQCM), we have produced bubbles of nanoscopic size at the front electrode of an acoustic shear wave resonator. Nanobubbles are usually expected to increase the resonance frequency because they have a low density...

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Finger A, Johannsmann D. Hemispherical nanobubbles reduce interfacial slippage in simple liquids. Phys Chem Chem Phys. 2011;13(40):18015-22doi: 10.1039/c1cp21548e.
Finger, A., & Johannsmann, D. (2011). Hemispherical nanobubbles reduce interfacial slippage in simple liquids. Physical chemistry chemical physics : PCCP, 13(40), 18015-22. https://doi.org/10.1039/c1cp21548e
Finger, Anne, and Johannsmann, Diethelm. "Hemispherical nanobubbles reduce interfacial slippage in simple liquids." Physical chemistry chemical physics : PCCP vol. 13,40 (2011): 18015-22. doi: https://doi.org/10.1039/c1cp21548e
Finger A, Johannsmann D. Hemispherical nanobubbles reduce interfacial slippage in simple liquids. Phys Chem Chem Phys. 2011 Oct 28;13(40):18015-22. doi: 10.1039/c1cp21548e. Epub 2011 Sep 15. PMID: 21918764.
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Nonadiabatic dynamics of a truncated indigo model.

Physical chemistry chemical physics : PCCP

Cui G, Thiel W.
PMID: 22872211
Phys Chem Chem Phys. 2012 Sep 21;14(35):12378-84. doi: 10.1039/c2cp41867c. Epub 2012 Aug 08.

Indigo (1) is stable when exposed to ultraviolet light. We employ electronic structure calculations and nonadiabatic trajectory surface-hopping dynamics simulations to study the photoinduced processes and the photoprotection mechanism of an indigo model, bispyrroleindigo (2). Consistent with recent static...

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Cui G, Thiel W. Nonadiabatic dynamics of a truncated indigo model. Phys Chem Chem Phys. 2012;14(35):12378-84doi: 10.1039/c2cp41867c.
Cui, G., & Thiel, W. (2012). Nonadiabatic dynamics of a truncated indigo model. Physical chemistry chemical physics : PCCP, 14(35), 12378-84. https://doi.org/10.1039/c2cp41867c
Cui, Ganglong, and Thiel, Walter. "Nonadiabatic dynamics of a truncated indigo model." Physical chemistry chemical physics : PCCP vol. 14,35 (2012): 12378-84. doi: https://doi.org/10.1039/c2cp41867c
Cui G, Thiel W. Nonadiabatic dynamics of a truncated indigo model. Phys Chem Chem Phys. 2012 Sep 21;14(35):12378-84. doi: 10.1039/c2cp41867c. Epub 2012 Aug 08. PMID: 22872211.
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Assessment of density functional theory to calculate the phase transition pressure of ice.

Physical chemistry chemical physics : PCCP

Kambara O, Takahashi K, Hayashi M, Kuo JL.
PMID: 22801771
Phys Chem Chem Phys. 2012 Aug 28;14(32):11484-90. doi: 10.1039/c2cp41495c. Epub 2012 Jul 17.

To assess the accuracy of density functional theory (DFT) methods in describing hydrogen bonding in condensed phases, we benchmarked their performance in describing phase transitions among different phases of ice. We performed DFT calculations of ice for phases Ih,...

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Kambara O, Takahashi K, Hayashi M, et al. Assessment of density functional theory to calculate the phase transition pressure of ice. Phys Chem Chem Phys. 2012;14(32):11484-90doi: 10.1039/c2cp41495c.
Kambara, O., Takahashi, K., Hayashi, M., & Kuo, J. L. (2012). Assessment of density functional theory to calculate the phase transition pressure of ice. Physical chemistry chemical physics : PCCP, 14(32), 11484-90. https://doi.org/10.1039/c2cp41495c
Kambara, Ohki, et al. "Assessment of density functional theory to calculate the phase transition pressure of ice." Physical chemistry chemical physics : PCCP vol. 14,32 (2012): 11484-90. doi: https://doi.org/10.1039/c2cp41495c
Kambara O, Takahashi K, Hayashi M, Kuo JL. Assessment of density functional theory to calculate the phase transition pressure of ice. Phys Chem Chem Phys. 2012 Aug 28;14(32):11484-90. doi: 10.1039/c2cp41495c. Epub 2012 Jul 17. PMID: 22801771.
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Showing 1 to 12 of 28141 entries