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Showing 1 to 12 of 323 entries
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Relation of students' premedical majors to participation in research in medical school.

Journal of medical education

Schaad DC, Byers PH, Davidson RC, Dohner CW, Shannon NF, Cullen TJ.
PMID: 6690699
J Med Educ. 1984 Jan;59(1):54-7. doi: 10.1097/00001888-198401000-00009.

No abstract available.

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Schaad DC, Byers PH, Davidson RC, et al. Relation of students' premedical majors to participation in research in medical school. J Med Educ. 1984;59(1):54-7doi: 10.1097/00001888-198401000-00009.
Schaad, D. C., Byers, P. H., Davidson, R. C., Dohner, C. W., Shannon, N. F., & Cullen, T. J. (1984). Relation of students' premedical majors to participation in research in medical school. Journal of medical education, 59(1), 54-7. https://doi.org/10.1097/00001888-198401000-00009
Schaad, D C, et al. "Relation of students' premedical majors to participation in research in medical school." Journal of medical education vol. 59,1 (1984): 54-7. doi: https://doi.org/10.1097/00001888-198401000-00009
Schaad DC, Byers PH, Davidson RC, Dohner CW, Shannon NF, Cullen TJ. Relation of students' premedical majors to participation in research in medical school. J Med Educ. 1984 Jan;59(1):54-7. doi: 10.1097/00001888-198401000-00009. PMID: 6690699.
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Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function.

Journal of chemical theory and computation

Boguslawski K, Tecmer P, Bultinck P, De Baerdemacker S, Van Neck D, Ayers PW.
PMID: 26584374
J Chem Theory Comput. 2014 Nov 11;10(11):4873-82. doi: 10.1021/ct500759q. Epub 2014 Oct 13.

We introduce new nonvariational orbital optimization schemes for the antisymmetric product of one-reference orbital geminal (AP1roG) wave function (also known as pair-coupled cluster doubles) that are extensions to our recently proposed projected seniority-two (PS2-AP1roG) orbital optimization method [ J....

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Boguslawski K, Tecmer P, Bultinck P, et al. Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. J Chem Theory Comput. 2014;10(11):4873-82doi: 10.1021/ct500759q.
Boguslawski, K., Tecmer, P., Bultinck, P., De Baerdemacker, S., Van Neck, D., & Ayers, P. W. (2014). Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. Journal of chemical theory and computation, 10(11), 4873-82. https://doi.org/10.1021/ct500759q
Boguslawski, Katharina, et al. "Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function." Journal of chemical theory and computation vol. 10,11 (2014): 4873-82. doi: https://doi.org/10.1021/ct500759q
Boguslawski K, Tecmer P, Bultinck P, De Baerdemacker S, Van Neck D, Ayers PW. Nonvariational Orbital Optimization Techniques for the AP1roG Wave Function. J Chem Theory Comput. 2014 Nov 11;10(11):4873-82. doi: 10.1021/ct500759q. Epub 2014 Oct 13. PMID: 26584374.
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Fractional electron number, temperature, and perturbations in chemical reactions.

Physical chemistry chemical physics : PCCP

Miranda-Quintana RA, Ayers PW.
PMID: 27196980
Phys Chem Chem Phys. 2016 Jun 01;18(22):15070-80. doi: 10.1039/c6cp00939e.

We provide a perspective on the role of non-integer electron number in the density functional theory approach to chemical reactivity (conceptual DFT), emphasizing that it is important to not only treat reagents as open systems, but also as non-isolated...

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Miranda-Quintana RA, Ayers PW. Fractional electron number, temperature, and perturbations in chemical reactions. Phys Chem Chem Phys. 2016;18(22):15070-80doi: 10.1039/c6cp00939e.
Miranda-Quintana, R. A., & Ayers, P. W. (2016). Fractional electron number, temperature, and perturbations in chemical reactions. Physical chemistry chemical physics : PCCP, 18(22), 15070-80. https://doi.org/10.1039/c6cp00939e
Miranda-Quintana, Ramón Alain, and Ayers, Paul W. "Fractional electron number, temperature, and perturbations in chemical reactions." Physical chemistry chemical physics : PCCP vol. 18,22 (2016): 15070-80. doi: https://doi.org/10.1039/c6cp00939e
Miranda-Quintana RA, Ayers PW. Fractional electron number, temperature, and perturbations in chemical reactions. Phys Chem Chem Phys. 2016 Jun 01;18(22):15070-80. doi: 10.1039/c6cp00939e. PMID: 27196980.
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Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes.

The journal of physical chemistry. A

Heidar-Zadeh F, Ayers PW, Verstraelen T, Vinogradov I, Vöhringer-Martinez E, Bultinck P.
PMID: 29148815
J Phys Chem A. 2018 May 03;122(17):4219-4245. doi: 10.1021/acs.jpca.7b08966. Epub 2018 Apr 20.

Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) that maximally resemble the isolated fragment. The resulting molecular building blocks are intuitive (because they maximally resemble well-understood systems) and transferable...

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Heidar-Zadeh F, Ayers PW, Verstraelen T, et al. Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. J Phys Chem A. 2018;122(17):4219-4245doi: 10.1021/acs.jpca.7b08966.
Heidar-Zadeh, F., Ayers, P. W., Verstraelen, T., Vinogradov, I., Vöhringer-Martinez, E., & Bultinck, P. (2018). Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. The journal of physical chemistry. A, 122(17), 4219-4245. https://doi.org/10.1021/acs.jpca.7b08966
Heidar-Zadeh, Farnaz, et al. "Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes." The journal of physical chemistry. A vol. 122,17 (2018): 4219-4245. doi: https://doi.org/10.1021/acs.jpca.7b08966
Heidar-Zadeh F, Ayers PW, Verstraelen T, Vinogradov I, Vöhringer-Martinez E, Bultinck P. Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes. J Phys Chem A. 2018 May 03;122(17):4219-4245. doi: 10.1021/acs.jpca.7b08966. Epub 2018 Apr 20. PMID: 29148815.
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Isolation of pheromone synergists of bark beetle,Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay.

Journal of chemical ecology

Byers JA, Birgersson G, Löfqvist J, Appelgren M, Bergström G.
PMID: 24263601
J Chem Ecol. 1990 Mar;16(3):861-76. doi: 10.1007/BF01016496.

Capillary gas chromatography with columns of different polarity and two-dimensional fractionation of effluents were used with novel subtrac-tive-combination bioassays to rigorously isolate host- and insect-produced pheromone synergists of the bark beetlePityogenes chalcographus (Coleop-tera: Scolytidae). Methyl (E,Z)-2,4-decadienoate (E,Z-MD) and the...

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Byers JA, Birgersson G, Löfqvist J, et al. Isolation of pheromone synergists of bark beetle,Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay. J Chem Ecol. 1990;16(3):861-76doi: 10.1007/BF01016496.
Byers, J. A., Birgersson, G., Löfqvist, J., Appelgren, M., & Bergström, G. (1990). Isolation of pheromone synergists of bark beetle,Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay. Journal of chemical ecology, 16(3), 861-76. https://doi.org/10.1007/BF01016496
Byers, J A, et al. "Isolation of pheromone synergists of bark beetle,Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay." Journal of chemical ecology vol. 16,3 (1990): 861-76. doi: https://doi.org/10.1007/BF01016496
Byers JA, Birgersson G, Löfqvist J, Appelgren M, Bergström G. Isolation of pheromone synergists of bark beetle,Pityogenes chalcographus, from complex insect-plant odors by fractionation and subtractive-combination bioassay. J Chem Ecol. 1990 Mar;16(3):861-76. doi: 10.1007/BF01016496. PMID: 24263601.
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Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number.

The Journal of chemical physics

Levy M, Anderson JS, Zadeh FH, Ayers PW.
PMID: 24832346
J Chem Phys. 2014 May 14;140(18):18A538. doi: 10.1063/1.4871734.

Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level...

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Levy M, Anderson JS, Zadeh FH, et al. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number. J Chem Phys. 2014;140(18):18A538doi: 10.1063/1.4871734.
Levy, M., Anderson, J. S., Zadeh, F. H., & Ayers, P. W. (2014). Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number. The Journal of chemical physics, 140(18), 18A538. https://doi.org/10.1063/1.4871734
Levy, Mel, et al. "Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number." The Journal of chemical physics vol. 140,18 (2014): 18A538. doi: https://doi.org/10.1063/1.4871734
Levy M, Anderson JS, Zadeh FH, Ayers PW. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number. J Chem Phys. 2014 May 14;140(18):18A538. doi: 10.1063/1.4871734. PMID: 24832346.
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Male-specific conversion of the host plant compound, myrcene, to the pheromone, (+)-ipsdienol, in the bark beetle,Dendroctonus brevicomis.

Journal of chemical ecology

Byers JA.
PMID: 24414947
J Chem Ecol. 1982 Feb;8(2):363-71. doi: 10.1007/BF00987784.

When both sexes of the bark beetle,Dendroctonus brevicomis LeConte, were exposed to vapors of myrcene from ponderosa pine, only the male produced (+)-ipsdienol. In the field, racemic ipsdienol significantly reduced the attraction of both sexes in flight to a...

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Byers JA. Male-specific conversion of the host plant compound, myrcene, to the pheromone, (+)-ipsdienol, in the bark beetle,Dendroctonus brevicomis. J Chem Ecol. 1982;8(2):363-71doi: 10.1007/BF00987784.
Byers, J. A. (1982). Male-specific conversion of the host plant compound, myrcene, to the pheromone, (+)-ipsdienol, in the bark beetle,Dendroctonus brevicomis. Journal of chemical ecology, 8(2), 363-71. https://doi.org/10.1007/BF00987784
Byers, J A. "Male-specific conversion of the host plant compound, myrcene, to the pheromone, (+)-ipsdienol, in the bark beetle,Dendroctonus brevicomis." Journal of chemical ecology vol. 8,2 (1982): 363-71. doi: https://doi.org/10.1007/BF00987784
Byers JA. Male-specific conversion of the host plant compound, myrcene, to the pheromone, (+)-ipsdienol, in the bark beetle,Dendroctonus brevicomis. J Chem Ecol. 1982 Feb;8(2):363-71. doi: 10.1007/BF00987784. PMID: 24414947.
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Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case.

Physical chemistry chemical physics : PCCP

Franco-Pérez M, Heidar-Zadeh F, Ayers PW, Gázquez JL, Vela A.
PMID: 28429010
Phys Chem Chem Phys. 2017 May 10;19(18):11588-11602. doi: 10.1039/c7cp00224f.

Making use of the grand canonical ensemble the derivation of the analytical equations for the chemical potential and the Fukui function in the general case of any number of ground and excited states is presented. The expressions thus obtained...

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Franco-Pérez M, Heidar-Zadeh F, Ayers PW, et al. Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. Phys Chem Chem Phys. 2017;19(18):11588-11602doi: 10.1039/c7cp00224f.
Franco-Pérez, M., Heidar-Zadeh, F., Ayers, P. W., Gázquez, J. L., & Vela, A. (2017). Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. Physical chemistry chemical physics : PCCP, 19(18), 11588-11602. https://doi.org/10.1039/c7cp00224f
Franco-Pérez, Marco, et al. "Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case." Physical chemistry chemical physics : PCCP vol. 19,18 (2017): 11588-11602. doi: https://doi.org/10.1039/c7cp00224f
Franco-Pérez M, Heidar-Zadeh F, Ayers PW, Gázquez JL, Vela A. Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case. Phys Chem Chem Phys. 2017 May 10;19(18):11588-11602. doi: 10.1039/c7cp00224f. PMID: 28429010.
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Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

The Journal of chemical physics

Miranda-Quintana RA, Chattaraj PK, Ayers PW.
PMID: 28964021
J Chem Phys. 2017 Sep 28;147(12):124103. doi: 10.1063/1.4996443.

We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an...

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Miranda-Quintana RA, Chattaraj PK, Ayers PW. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. J Chem Phys. 2017;147(12):124103doi: 10.1063/1.4996443.
Miranda-Quintana, R. A., Chattaraj, P. K., & Ayers, P. W. (2017). Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. The Journal of chemical physics, 147(12), 124103. https://doi.org/10.1063/1.4996443
Miranda-Quintana, Ramón Alain, et al. "Finite temperature grand canonical ensemble study of the minimum electrophilicity principle." The Journal of chemical physics vol. 147,12 (2017): 124103. doi: https://doi.org/10.1063/1.4996443
Miranda-Quintana RA, Chattaraj PK, Ayers PW. Finite temperature grand canonical ensemble study of the minimum electrophilicity principle. J Chem Phys. 2017 Sep 28;147(12):124103. doi: 10.1063/1.4996443. PMID: 28964021.
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Structure-activity studies on aggregation pheromone components ofPityogenes chalcographus (Coleoptera: Scolytidae) : All stereoisomers of chalcogran and methyl 2,4-decadienoate.

Journal of chemical ecology

Byers JA, Högberg HE, Unelius CR, Birgersson G, Löfqvist J.
PMID: 24271809
J Chem Ecol. 1989 Feb;15(2):685-95. doi: 10.1007/BF01014711.

Syntheses of all four Stereoisomers (2S,5S; 2S,5R;2R,5R; and2R,5S) of chalcogran, a major component of the aggregation pheromone ofPityogenes chalcographus, and of all four isomers (2Z,4Z; 2Z,4E; 2E,4E; and 2E,4Z) of methyl 2,4-decadienoate (MD), the second major pheromone component, are...

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Byers JA, Högberg HE, Unelius CR, et al. Structure-activity studies on aggregation pheromone components ofPityogenes chalcographus (Coleoptera: Scolytidae) : All stereoisomers of chalcogran and methyl 2,4-decadienoate. J Chem Ecol. 1989;15(2):685-95doi: 10.1007/BF01014711.
Byers, J. A., Högberg, H. E., Unelius, C. R., Birgersson, G., & Löfqvist, J. (1989). Structure-activity studies on aggregation pheromone components ofPityogenes chalcographus (Coleoptera: Scolytidae) : All stereoisomers of chalcogran and methyl 2,4-decadienoate. Journal of chemical ecology, 15(2), 685-95. https://doi.org/10.1007/BF01014711
Byers, J A, et al. "Structure-activity studies on aggregation pheromone components ofPityogenes chalcographus (Coleoptera: Scolytidae) : All stereoisomers of chalcogran and methyl 2,4-decadienoate." Journal of chemical ecology vol. 15,2 (1989): 685-95. doi: https://doi.org/10.1007/BF01014711
Byers JA, Högberg HE, Unelius CR, Birgersson G, Löfqvist J. Structure-activity studies on aggregation pheromone components ofPityogenes chalcographus (Coleoptera: Scolytidae) : All stereoisomers of chalcogran and methyl 2,4-decadienoate. J Chem Ecol. 1989 Feb;15(2):685-95. doi: 10.1007/BF01014711. PMID: 24271809.
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Kohn-Sham exchange-correlation potentials from second-order reduced density matrices.

The Journal of chemical physics

Cuevas-Saavedra R, Ayers PW, Staroverov VN.
PMID: 26723660
J Chem Phys. 2015 Dec 28;143(24):244116. doi: 10.1063/1.4937943.

We describe a practical algorithm for constructing the Kohn-Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn-Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous...

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Cuevas-Saavedra R, Ayers PW, Staroverov VN. Kohn-Sham exchange-correlation potentials from second-order reduced density matrices. J Chem Phys. 2015;143(24):244116doi: 10.1063/1.4937943.
Cuevas-Saavedra, R., Ayers, P. W., & Staroverov, V. N. (2015). Kohn-Sham exchange-correlation potentials from second-order reduced density matrices. The Journal of chemical physics, 143(24), 244116. https://doi.org/10.1063/1.4937943
Cuevas-Saavedra, Rogelio, et al. "Kohn-Sham exchange-correlation potentials from second-order reduced density matrices." The Journal of chemical physics vol. 143,24 (2015): 244116. doi: https://doi.org/10.1063/1.4937943
Cuevas-Saavedra R, Ayers PW, Staroverov VN. Kohn-Sham exchange-correlation potentials from second-order reduced density matrices. J Chem Phys. 2015 Dec 28;143(24):244116. doi: 10.1063/1.4937943. PMID: 26723660.
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The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data.

Journal of chemical theory and computation

Verstraelen T, Van Neck D, Ayers PW, Van Speybroeck V, Waroquier M.
PMID: 26633214
J Chem Theory Comput. 2007 Jul;3(4):1420-34. doi: 10.1021/ct6002093.

A novel force-field development strategy is proposed that tackles the well-known difficulty of parameter correlations arising in a conventional least-squares optimization. In the first step of the new gradient curves method (GCM), continuity criteria are imposed to transform the...

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Verstraelen T, Van Neck D, Ayers PW, et al. The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. J Chem Theory Comput. 2007;3(4):1420-34doi: 10.1021/ct6002093.
Verstraelen, T., Van Neck, D., Ayers, P. W., Van Speybroeck, V., & Waroquier, M. (2007). The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. Journal of chemical theory and computation, 3(4), 1420-34. https://doi.org/10.1021/ct6002093
Verstraelen, T, et al. "The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data." Journal of chemical theory and computation vol. 3,4 (2007): 1420-34. doi: https://doi.org/10.1021/ct6002093
Verstraelen T, Van Neck D, Ayers PW, Van Speybroeck V, Waroquier M. The Gradient Curves Method:  An Improved Strategy for the Derivation of Molecular Mechanics Valence Force Fields from ab Initio Data. J Chem Theory Comput. 2007 Jul;3(4):1420-34. doi: 10.1021/ct6002093. PMID: 26633214.
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Showing 1 to 12 of 323 entries