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Doing something about it--and quickly too: a survey on teaching sessions carried out by student nurses.

Nursing times

Allen J, Bearpark T, Bloor V, Hill S, Norman G, Reader E.
PMID: 255983
Nurs Times. 1979 Jun 14;75(24):1003-5.

No abstract available.

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Allen J, Bearpark T, Bloor V, et al. Doing something about it--and quickly too: a survey on teaching sessions carried out by student nurses. Nurs Times. 1979;75(24):1003-5
Allen, J., Bearpark, T., Bloor, V., Hill, S., Norman, G., & Reader, E. (1979). Doing something about it--and quickly too: a survey on teaching sessions carried out by student nurses. Nursing times, 75(24), 1003-5.
Allen, J, et al. "Doing something about it--and quickly too: a survey on teaching sessions carried out by student nurses." Nursing times vol. 75,24 (1979): 1003-5.
Allen J, Bearpark T, Bloor V, Hill S, Norman G, Reader E. Doing something about it--and quickly too: a survey on teaching sessions carried out by student nurses. Nurs Times. 1979 Jun 14;75(24):1003-5. PMID: 255983.
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Non-adiabatic dynamics close to conical intersections and the surface hopping perspective.

Frontiers in chemistry

Malhado JP, Bearpark MJ, Hynes JT.
PMID: 25485263
Front Chem. 2014 Nov 21;2:97. doi: 10.3389/fchem.2014.00097. eCollection 2014.

Conical intersections play a major role in the current understanding of electronic de-excitation in polyatomic molecules, and thus in the description of photochemistry and photophysics of molecular systems. This article reviews aspects of the basic theory underlying the description...

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Malhado JP, Bearpark MJ, Hynes JT. Non-adiabatic dynamics close to conical intersections and the surface hopping perspective. Front Chem. 2014;2:97doi: 10.3389/fchem.2014.00097.
Malhado, J. P., Bearpark, M. J., & Hynes, J. T. (2014). Non-adiabatic dynamics close to conical intersections and the surface hopping perspective. Frontiers in chemistry, 297. https://doi.org/10.3389/fchem.2014.00097
Malhado, João Pedro, et al. "Non-adiabatic dynamics close to conical intersections and the surface hopping perspective." Frontiers in chemistry vol. 2 (2014): 97. doi: https://doi.org/10.3389/fchem.2014.00097
Malhado JP, Bearpark MJ, Hynes JT. Non-adiabatic dynamics close to conical intersections and the surface hopping perspective. Front Chem. 2014 Nov 21;2:97. doi: 10.3389/fchem.2014.00097. eCollection 2014. PMID: 25485263; PMCID: PMC4240175.
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New Algorithms for Optimizing and Linking Conical Intersection Points.

Journal of chemical theory and computation

Sicilia F, Blancafort L, Bearpark MJ, Robb MA.
PMID: 26620657
J Chem Theory Comput. 2008 Feb;4(2):257-66. doi: 10.1021/ct7002435.

In this paper we present two new algorithms to study the extended nature of the crossing seam between electronic potential energy surfaces. The first algorithm is designed to optimize conical intersection geometries:  both minima and saddle points. In addition,...

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Sicilia F, Blancafort L, Bearpark MJ, et al. New Algorithms for Optimizing and Linking Conical Intersection Points. J Chem Theory Comput. 2008;4(2):257-66doi: 10.1021/ct7002435.
Sicilia, F., Blancafort, L., Bearpark, M. J., & Robb, M. A. (2008). New Algorithms for Optimizing and Linking Conical Intersection Points. Journal of chemical theory and computation, 4(2), 257-66. https://doi.org/10.1021/ct7002435
Sicilia, Fabrizio, et al. "New Algorithms for Optimizing and Linking Conical Intersection Points." Journal of chemical theory and computation vol. 4,2 (2008): 257-66. doi: https://doi.org/10.1021/ct7002435
Sicilia F, Blancafort L, Bearpark MJ, Robb MA. New Algorithms for Optimizing and Linking Conical Intersection Points. J Chem Theory Comput. 2008 Feb;4(2):257-66. doi: 10.1021/ct7002435. PMID: 26620657.
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A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene.

Journal of computational chemistry

Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA.
PMID: 12827677
J Comput Chem. 2003 Aug;24(11):1357-63. doi: 10.1002/jcc.10278.

MMVB is a QM/MM hybrid method, consisting of a molecular mechanics force field coupled to a valence bond Heisenberg Hamiltonian parametrized from ab initio CASSCF calculations on several prototype molecules. The Heisenberg Hamiltonian matrix elements Q(ij) and K(ij), whose...

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Garavelli M, Ruggeri F, Ogliaro F, et al. A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene. J Comput Chem. 2003;24(11):1357-63doi: 10.1002/jcc.10278.
Garavelli, M., Ruggeri, F., Ogliaro, F., Bearpark, M. J., Bernardi, F., Olivucci, M., & Robb, M. A. (2003). A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene. Journal of computational chemistry, 24(11), 1357-63. https://doi.org/10.1002/jcc.10278
Garavelli, Marco, et al. "A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene." Journal of computational chemistry vol. 24,11 (2003): 1357-63. doi: https://doi.org/10.1002/jcc.10278
Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene. J Comput Chem. 2003 Aug;24(11):1357-63. doi: 10.1002/jcc.10278. PMID: 12827677.
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Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study.

The journal of physical chemistry. A

Lasorne B, Bearpark MJ, Robb MA, Worth GA.
PMID: 18826292
J Phys Chem A. 2008 Dec 18;112(50):13017-27. doi: 10.1021/jp803740a.

In this work, we investigate general mechanistic principles that control reaction selectivity following S(1)/S(0) internal conversion in benzene. A systematic relationship is drawn between the varying topology of an extended seam of conical intersection and the balance between two...

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Lasorne B, Bearpark MJ, Robb MA, et al. Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study. J Phys Chem A. 2008;112(50):13017-27doi: 10.1021/jp803740a.
Lasorne, B., Bearpark, M. J., Robb, M. A., & Worth, G. A. (2008). Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study. The journal of physical chemistry. A, 112(50), 13017-27. https://doi.org/10.1021/jp803740a
Lasorne, Benjamin, et al. "Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study." The journal of physical chemistry. A vol. 112,50 (2008): 13017-27. doi: https://doi.org/10.1021/jp803740a
Lasorne B, Bearpark MJ, Robb MA, Worth GA. Controlling S1/S0 decay and the balance between photochemistry and photostability in benzene: a direct quantum dynamics study. J Phys Chem A. 2008 Dec 18;112(50):13017-27. doi: 10.1021/jp803740a. PMID: 18826292.
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The curvature of the conical intersection seam: an approximate second-order analysis.

The Journal of chemical physics

Paterson MJ, Bearpark MJ, Robb MA, Blancafort L.
PMID: 15634121
J Chem Phys. 2004 Dec 15;121(23):11562-71. doi: 10.1063/1.1813436.

We present a method for analyzing the curvature (second derivatives) of the conical intersection hyperline at an optimized critical point. Our method uses the projected Hessians of the degenerate states after elimination of the two branching space coordinates, and...

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Paterson MJ, Bearpark MJ, Robb MA, et al. The curvature of the conical intersection seam: an approximate second-order analysis. J Chem Phys. 2004;121(23):11562-71doi: 10.1063/1.1813436.
Paterson, M. J., Bearpark, M. J., Robb, M. A., & Blancafort, L. (2004). The curvature of the conical intersection seam: an approximate second-order analysis. The Journal of chemical physics, 121(23), 11562-71. https://doi.org/10.1063/1.1813436
Paterson, Martin J, et al. "The curvature of the conical intersection seam: an approximate second-order analysis." The Journal of chemical physics vol. 121,23 (2004): 11562-71. doi: https://doi.org/10.1063/1.1813436
Paterson MJ, Bearpark MJ, Robb MA, Blancafort L. The curvature of the conical intersection seam: an approximate second-order analysis. J Chem Phys. 2004 Dec 15;121(23):11562-71. doi: 10.1063/1.1813436. PMID: 15634121.
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Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes.

The Journal of organic chemistry

Boggio-Pasqua M, Bearpark MJ, Robb MA.
PMID: 17506581
J Org Chem. 2007 Jun 08;72(12):4497-503. doi: 10.1021/jo070452v. Epub 2007 May 17.

A mechanism accounting for the photochromic properties of dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is proposed based on high-level CASSCF/CASPT2 ab initio calculations. The very low ring-opening quantum yield observed upon irradiation of DHP is explained by the quenching of the photoisomerization...

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Boggio-Pasqua M, Bearpark MJ, Robb MA. Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes. J Org Chem. 2007;72(12):4497-503doi: 10.1021/jo070452v.
Boggio-Pasqua, M., Bearpark, M. J., & Robb, M. A. (2007). Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes. The Journal of organic chemistry, 72(12), 4497-503. https://doi.org/10.1021/jo070452v
Boggio-Pasqua, Martial, et al. "Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes." The Journal of organic chemistry vol. 72,12 (2007): 4497-503. doi: https://doi.org/10.1021/jo070452v
Boggio-Pasqua M, Bearpark MJ, Robb MA. Toward a mechanistic understanding of the photochromism of dimethyldihydropyrenes. J Org Chem. 2007 Jun 08;72(12):4497-503. doi: 10.1021/jo070452v. Epub 2007 May 17. PMID: 17506581.
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Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'.

Physical chemistry chemical physics : PCCP

Paterson MJ, Bearpark MJ, Robb MA, Blancafort L, Worth GA.
PMID: 19791401
Phys Chem Chem Phys. 2005 May 21;7(10):2100-15. doi: 10.1039/b416538a.

We present a perspective on the computation and interpretation of force constants at points of symmetry-induced (Jahn-Teller) conical intersection. Our method is based upon the projection of the 'branching space' from the full (3N - 6)-dimensional Hessian for each...

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Paterson MJ, Bearpark MJ, Robb MA, et al. Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'. Phys Chem Chem Phys. 2005;7(10):2100-15doi: 10.1039/b416538a.
Paterson, M. J., Bearpark, M. J., Robb, M. A., Blancafort, L., & Worth, G. A. (2005). Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'. Physical chemistry chemical physics : PCCP, 7(10), 2100-15. https://doi.org/10.1039/b416538a
Paterson, Martin J, et al. "Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'." Physical chemistry chemical physics : PCCP vol. 7,10 (2005): 2100-15. doi: https://doi.org/10.1039/b416538a
Paterson MJ, Bearpark MJ, Robb MA, Blancafort L, Worth GA. Conical intersections: A perspective on the computation of spectroscopic Jahn-Teller parameters and the degenerate 'intersection space'. Phys Chem Chem Phys. 2005 May 21;7(10):2100-15. doi: 10.1039/b416538a. PMID: 19791401.
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The shape of Au8: gold leaf or gold nugget?.

Nanoscale

Serapian SA, Bearpark MJ, Bresme F.
PMID: 23744130
Nanoscale. 2013 Jul 21;5(14):6445-57. doi: 10.1039/c3nr01500a. Epub 2013 Jun 06.

The size at which nonplanar isomers of neutral, pristine gold nanoclusters become energetically favored over planar ones is still debated amongst theoreticians and experimentalists. Spectroscopy confirms planarity is preferred at sizes up to Au7, however, starting with Au8, the...

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Serapian SA, Bearpark MJ, Bresme F. The shape of Au8: gold leaf or gold nugget?. Nanoscale. 2013;5(14):6445-57doi: 10.1039/c3nr01500a.
Serapian, S. A., Bearpark, M. J., & Bresme, F. (2013). The shape of Au8: gold leaf or gold nugget?. Nanoscale, 5(14), 6445-57. https://doi.org/10.1039/c3nr01500a
Serapian, Stefano A, et al. "The shape of Au8: gold leaf or gold nugget?." Nanoscale vol. 5,14 (2013): 6445-57. doi: https://doi.org/10.1039/c3nr01500a
Serapian SA, Bearpark MJ, Bresme F. The shape of Au8: gold leaf or gold nugget?. Nanoscale. 2013 Jul 21;5(14):6445-57. doi: 10.1039/c3nr01500a. Epub 2013 Jun 06. PMID: 23744130.
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The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?.

The journal of physical chemistry. A

Araujo M, Lasorne B, Bearpark MJ, Robb MA.
PMID: 18652435
J Phys Chem A. 2008 Aug 21;112(33):7489-91. doi: 10.1021/jp803152g. Epub 2008 Jul 25.

A novel, nonadiabatic reaction path for H2 + CO molecular dissociation of formaldehyde via an extended S1/S0 conical intersection seam has been mapped out using the CAS-SCF method with a full valence active space (10 electrons, 9 orbitals). Two...

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Araujo M, Lasorne B, Bearpark MJ, et al. The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?. J Phys Chem A. 2008;112(33):7489-91doi: 10.1021/jp803152g.
Araujo, M., Lasorne, B., Bearpark, M. J., & Robb, M. A. (2008). The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?. The journal of physical chemistry. A, 112(33), 7489-91. https://doi.org/10.1021/jp803152g
Araujo, Marta, et al. "The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?." The journal of physical chemistry. A vol. 112,33 (2008): 7489-91. doi: https://doi.org/10.1021/jp803152g
Araujo M, Lasorne B, Bearpark MJ, Robb MA. The photochemistry of formaldehyde: internal conversion and molecular dissociation in a single step?. J Phys Chem A. 2008 Aug 21;112(33):7489-91. doi: 10.1021/jp803152g. Epub 2008 Jul 25. PMID: 18652435.
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Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene.

The Journal of organic chemistry

García-Expósito E, Bearpark MJ, Ortuño RM, Robb MA, Branchadell V.
PMID: 12182644
J Org Chem. 2002 Aug 23;67(17):6070-7. doi: 10.1021/jo026047f.

The ground and first triplet excited-state potential energy surfaces of the [2 + 2]-cycloadditions of 2-cyclohexenone, methyl acrylate, and methyl crotonate to ethylene have been studied by means of CASSCF and DFT-B3LYP calculations. The attack of ethylene to the...

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García-Expósito E, Bearpark MJ, Ortuño RM, et al. Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene. J Org Chem. 2002;67(17):6070-7doi: 10.1021/jo026047f.
García-Expósito, E., Bearpark, M. J., Ortuño, R. M., Robb, M. A., & Branchadell, V. (2002). Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene. The Journal of organic chemistry, 67(17), 6070-7. https://doi.org/10.1021/jo026047f
García-Expósito, Elena, et al. "Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene." The Journal of organic chemistry vol. 67,17 (2002): 6070-7. doi: https://doi.org/10.1021/jo026047f
García-Expósito E, Bearpark MJ, Ortuño RM, Robb MA, Branchadell V. Theoretical study of the photochemical [2 + 2]-cycloadditions of cyclic and acyclic alpha,beta-unsaturated carbonyl compounds to ethylene. J Org Chem. 2002 Aug 23;67(17):6070-7. doi: 10.1021/jo026047f. PMID: 12182644.
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Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment.

Journal of chemical theory and computation

Thompson LM, Lasoroski A, Champion PM, Sage JT, Frisch MJ, van Thor JJ, Bearpark MJ.
PMID: 26580050
J Chem Theory Comput. 2014 Feb 11;10(2):751-66. doi: 10.1021/ct400664p.

A systematic comparison of different environmental effects on the vibrational modes of the 4-hydroxybenzylidene-2,3-dimethylimidazolinone (HBDI) chromophore using the ONIOM method allows us to model how the molecule's spectroscopic transitions are modified in the Green Fluorescent Protein (GFP). ONIOM(QM:MM) reduces...

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Thompson LM, Lasoroski A, Champion PM, et al. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. J Chem Theory Comput. 2014;10(2):751-66doi: 10.1021/ct400664p.
Thompson, L. M., Lasoroski, A., Champion, P. M., Sage, J. T., Frisch, M. J., van Thor, J. J., & Bearpark, M. J. (2014). Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. Journal of chemical theory and computation, 10(2), 751-66. https://doi.org/10.1021/ct400664p
Thompson, Lee M, et al. "Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment." Journal of chemical theory and computation vol. 10,2 (2014): 751-66. doi: https://doi.org/10.1021/ct400664p
Thompson LM, Lasoroski A, Champion PM, Sage JT, Frisch MJ, van Thor JJ, Bearpark MJ. Analytical Harmonic Vibrational Frequencies for the Green Fluorescent Protein Computed with ONIOM: Chromophore Mode Character and Its Response to Environment. J Chem Theory Comput. 2014 Feb 11;10(2):751-66. doi: 10.1021/ct400664p. PMID: 26580050.
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Showing 1 to 12 of 60 entries