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Aiming for Study Comparability in Parkinson's Disease: Proposal for a Modular Set of Biomarker Assessments to be Used in Longitudinal Studies.

Frontiers in aging neuroscience

Lerche S, Heinzel S, Alves GW, Barone P, Behnke S, Ben-Shlomo Y, Berendse H, Bloem BR, Burn D, Dodel R, Grosset DG, Hipp G, Hu MT, Kasten M, Krüger R, Liepelt-Scarfone I, Maetzler W, Moccia M, Mollenhauer B, Oertel W, Roeben B, Walter U, Wirdefeldt K, Berg D.
PMID: 27303289
Front Aging Neurosci. 2016 May 27;8:121. doi: 10.3389/fnagi.2016.00121. eCollection 2016.

No abstract available.

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Lerche S, Heinzel S, Alves GW, et al. Aiming for Study Comparability in Parkinson's Disease: Proposal for a Modular Set of Biomarker Assessments to be Used in Longitudinal Studies. Front Aging Neurosci. 2016;8:121doi: 10.3389/fnagi.2016.00121.
Lerche, S., Heinzel, S., Alves, G. W., Barone, P., Behnke, S., Ben-Shlomo, Y., Berendse, H., Bloem, B. R., Burn, D., Dodel, R., Grosset, D. G., Hipp, G., Hu, M. T., Kasten, M., Krüger, R., Liepelt-Scarfone, I., Maetzler, W., Moccia, M., Mollenhauer, B., Oertel, W., Roeben, B., Walter, U., Wirdefeldt, K., & Berg, D. (2016). Aiming for Study Comparability in Parkinson's Disease: Proposal for a Modular Set of Biomarker Assessments to be Used in Longitudinal Studies. Frontiers in aging neuroscience, 8121. https://doi.org/10.3389/fnagi.2016.00121
Lerche, Stefanie, et al. "Aiming for Study Comparability in Parkinson's Disease: Proposal for a Modular Set of Biomarker Assessments to be Used in Longitudinal Studies." Frontiers in aging neuroscience vol. 8 (2016): 121. doi: https://doi.org/10.3389/fnagi.2016.00121
Lerche S, Heinzel S, Alves GW, Barone P, Behnke S, Ben-Shlomo Y, Berendse H, Bloem BR, Burn D, Dodel R, Grosset DG, Hipp G, Hu MT, Kasten M, Krüger R, Liepelt-Scarfone I, Maetzler W, Moccia M, Mollenhauer B, Oertel W, Roeben B, Walter U, Wirdefeldt K, Berg D. Aiming for Study Comparability in Parkinson's Disease: Proposal for a Modular Set of Biomarker Assessments to be Used in Longitudinal Studies. Front Aging Neurosci. 2016 May 27;8:121. doi: 10.3389/fnagi.2016.00121. eCollection 2016. PMID: 27303289; PMCID: PMC4882324.
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Hepatocellular carcinoma after locoregional therapy: Magnetic resonance imaging findings in falsely negative exams.

World journal of hepatology

Becker-Weidman D, Civan JM, Deshmukh SP, Roth CG, Herrine SK, Parker L, Mitchell DG.
PMID: 27326315
World J Hepatol. 2016 Jun 08;8(16):685-90. doi: 10.4254/wjh.v8.i16.685.

AIM: To elucidate causes for false negative magnetic resonance imaging (MRI) exams by identifying imaging characteristics that predict viable hepatocellular carcinoma (HCC) in lesions previously treated with locoregional therapy when obvious findings of recurrence are absent.METHODS: This retrospective institutional...

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Becker-Weidman D, Civan JM, Deshmukh SP, et al. Hepatocellular carcinoma after locoregional therapy: Magnetic resonance imaging findings in falsely negative exams. World J Hepatol. 2016;8(16):685-90doi: 10.4254/wjh.v8.i16.685.
Becker-Weidman, D., Civan, J. M., Deshmukh, S. P., Roth, C. G., Herrine, S. K., Parker, L., & Mitchell, D. G. (2016). Hepatocellular carcinoma after locoregional therapy: Magnetic resonance imaging findings in falsely negative exams. World journal of hepatology, 8(16), 685-90. https://doi.org/10.4254/wjh.v8.i16.685
Becker-Weidman, David, et al. "Hepatocellular carcinoma after locoregional therapy: Magnetic resonance imaging findings in falsely negative exams." World journal of hepatology vol. 8,16 (2016): 685-90. doi: https://doi.org/10.4254/wjh.v8.i16.685
Becker-Weidman D, Civan JM, Deshmukh SP, Roth CG, Herrine SK, Parker L, Mitchell DG. Hepatocellular carcinoma after locoregional therapy: Magnetic resonance imaging findings in falsely negative exams. World J Hepatol. 2016 Jun 08;8(16):685-90. doi: 10.4254/wjh.v8.i16.685. PMID: 27326315; PMCID: PMC4909430.
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Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

Journal of the American Chemical Society

Bao JL, Zheng J, Truhlar DG.
PMID: 26841076
J Am Chem Soc. 2016 Mar 02;138(8):2690-704. doi: 10.1021/jacs.5b11938. Epub 2016 Feb 18.

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic...

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Bao JL, Zheng J, Truhlar DG. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. J Am Chem Soc. 2016;138(8):2690-704doi: 10.1021/jacs.5b11938.
Bao, J. L., Zheng, J., & Truhlar, D. G. (2016). Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. Journal of the American Chemical Society, 138(8), 2690-704. https://doi.org/10.1021/jacs.5b11938
Bao, Junwei Lucas, et al. "Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory." Journal of the American Chemical Society vol. 138,8 (2016): 2690-704. doi: https://doi.org/10.1021/jacs.5b11938
Bao JL, Zheng J, Truhlar DG. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory. J Am Chem Soc. 2016 Mar 02;138(8):2690-704. doi: 10.1021/jacs.5b11938. Epub 2016 Feb 18. PMID: 26841076.
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Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH.

The journal of physical chemistry. A

Meana-Pañeda R, Xu X, Ma H, Truhlar DG.
PMID: 28140597
J Phys Chem A. 2017 Mar 02;121(8):1693-1707. doi: 10.1021/acs.jpca.6b10600. Epub 2017 Feb 15.

Rate constants and the product branching ratio for hydrogen abstraction from CH

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Meana-Pañeda R, Xu X, Ma H, et al. Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH. J Phys Chem A. 2017;121(8):1693-1707doi: 10.1021/acs.jpca.6b10600.
Meana-Pañeda, R., Xu, X., Ma, H., & Truhlar, D. G. (2017). Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH. The journal of physical chemistry. A, 121(8), 1693-1707. https://doi.org/10.1021/acs.jpca.6b10600
Meana-Pañeda, Rubén, et al. "Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH." The journal of physical chemistry. A vol. 121,8 (2017): 1693-1707. doi: https://doi.org/10.1021/acs.jpca.6b10600
Meana-Pañeda R, Xu X, Ma H, Truhlar DG. Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH. J Phys Chem A. 2017 Mar 02;121(8):1693-1707. doi: 10.1021/acs.jpca.6b10600. Epub 2017 Feb 15. PMID: 28140597; PMCID: PMC6594555.
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Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT.

Journal of chemical theory and computation

Bao JJ, Dong SS, Gagliardi L, Truhlar DG.
PMID: 29486125
J Chem Theory Comput. 2018 Apr 10;14(4):2017-2025. doi: 10.1021/acs.jctc.8b00032. Epub 2018 Mar 14.

Multireference methods such as multistate complete active space second-order perturbation theory (MS-CASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) can be very accurate, but they have the disadvantage that they are not black-box methods, and finding a good active space...

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Bao JJ, Dong SS, Gagliardi L, et al. Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT. J Chem Theory Comput. 2018;14(4):2017-2025doi: 10.1021/acs.jctc.8b00032.
Bao, J. J., Dong, S. S., Gagliardi, L., & Truhlar, D. G. (2018). Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT. Journal of chemical theory and computation, 14(4), 2017-2025. https://doi.org/10.1021/acs.jctc.8b00032
Bao, Jie J, et al. "Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT." Journal of chemical theory and computation vol. 14,4 (2018): 2017-2025. doi: https://doi.org/10.1021/acs.jctc.8b00032
Bao JJ, Dong SS, Gagliardi L, Truhlar DG. Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT. J Chem Theory Comput. 2018 Apr 10;14(4):2017-2025. doi: 10.1021/acs.jctc.8b00032. Epub 2018 Mar 14. PMID: 29486125.
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Computational electrochemistry: prediction of liquid-phase reduction potentials.

Physical chemistry chemical physics : PCCP

Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG.
PMID: 24958074
Phys Chem Chem Phys. 2014 Aug 07;16(29):15068-106. doi: 10.1039/c4cp01572j. Epub 2014 Jun 24.

This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions. Topics covered include...

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Marenich AV, Ho J, Coote ML, et al. Computational electrochemistry: prediction of liquid-phase reduction potentials. Phys Chem Chem Phys. 2014;16(29):15068-106doi: 10.1039/c4cp01572j.
Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. J., & Truhlar, D. G. (2014). Computational electrochemistry: prediction of liquid-phase reduction potentials. Physical chemistry chemical physics : PCCP, 16(29), 15068-106. https://doi.org/10.1039/c4cp01572j
Marenich, Aleksandr V, et al. "Computational electrochemistry: prediction of liquid-phase reduction potentials." Physical chemistry chemical physics : PCCP vol. 16,29 (2014): 15068-106. doi: https://doi.org/10.1039/c4cp01572j
Marenich AV, Ho J, Coote ML, Cramer CJ, Truhlar DG. Computational electrochemistry: prediction of liquid-phase reduction potentials. Phys Chem Chem Phys. 2014 Aug 07;16(29):15068-106. doi: 10.1039/c4cp01572j. Epub 2014 Jun 24. PMID: 24958074.
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Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations.

Journal of chemical theory and computation

Zheng J, Truhlar DG.
PMID: 26583971
J Chem Theory Comput. 2013 Jul 09;9(7):2875-81. doi: 10.1021/ct400231q. Epub 2013 Jun 03.

We reformulate multistructural variational transition state theory by removing the approximation of calculating torsional anharmonicity only at stationary points. The multistructural method with torsional anharmonicity is applied to calculate the reaction-path free energy of the hydrogen abstraction from the...

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Zheng J, Truhlar DG. Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. J Chem Theory Comput. 2013;9(7):2875-81doi: 10.1021/ct400231q.
Zheng, J., & Truhlar, D. G. (2013). Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. Journal of chemical theory and computation, 9(7), 2875-81. https://doi.org/10.1021/ct400231q
Zheng, Jingjing, and Truhlar, Donald G. "Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations." Journal of chemical theory and computation vol. 9,7 (2013): 2875-81. doi: https://doi.org/10.1021/ct400231q
Zheng J, Truhlar DG. Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations. J Chem Theory Comput. 2013 Jul 09;9(7):2875-81. doi: 10.1021/ct400231q. Epub 2013 Jun 03. PMID: 26583971.
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Compensating for Language Deficits in Amnesia I: H.M.'s Spared Retrieval Categories.

Brain sciences

MacKay DG, Johnson LW, Fazel V, James LE.
PMID: 24961315
Brain Sci. 2013 Mar 14;3(1):262-93. doi: 10.3390/brainsci3010262.

Three studies examined amnesic H.M.'s use of words, phrases, and propositions on the Test of Language Competence (TLC). In Study 1, H.M. used 19 lexical categories (e.g., common nouns, verbs) and one syntactic category (noun phrases) with the same...

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MacKay DG, Johnson LW, Fazel V, et al. Compensating for Language Deficits in Amnesia I: H.M.'s Spared Retrieval Categories. Brain Sci. 2013;3(1):262-93doi: 10.3390/brainsci3010262.
MacKay, D. G., Johnson, L. W., Fazel, V., & James, L. E. (2013). Compensating for Language Deficits in Amnesia I: H.M.'s Spared Retrieval Categories. Brain sciences, 3(1), 262-93. https://doi.org/10.3390/brainsci3010262
MacKay, Donald G, et al. "Compensating for Language Deficits in Amnesia I: H.M.'s Spared Retrieval Categories." Brain sciences vol. 3,1 (2013): 262-93. doi: https://doi.org/10.3390/brainsci3010262
MacKay DG, Johnson LW, Fazel V, James LE. Compensating for Language Deficits in Amnesia I: H.M.'s Spared Retrieval Categories. Brain Sci. 2013 Mar 14;3(1):262-93. doi: 10.3390/brainsci3010262. PMID: 24961315; PMCID: PMC4061832.
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Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials.

Journal of chemical theory and computation

Mielke SL, Truhlar DG.
PMID: 26593652
J Chem Theory Comput. 2012 May 08;8(5):1589-96. doi: 10.1021/ct300098p. Epub 2012 Apr 05.

We present two new methods to accelerate the convergence of Feynman path integral calculations of thermodynamic partition functions. The first enhancement uses information from instantaneous normal mode (INM) calculations to decrease the number of discretized points necessary to represent...

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Mielke SL, Truhlar DG. Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. J Chem Theory Comput. 2012;8(5):1589-96doi: 10.1021/ct300098p.
Mielke, S. L., & Truhlar, D. G. (2012). Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. Journal of chemical theory and computation, 8(5), 1589-96. https://doi.org/10.1021/ct300098p
Mielke, Steven L, and Truhlar, Donald G. "Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials." Journal of chemical theory and computation vol. 8,5 (2012): 1589-96. doi: https://doi.org/10.1021/ct300098p
Mielke SL, Truhlar DG. Accelerating the Convergence and Reducing the Variance of Path Integral Calculations of Quantum Mechanical Free Energies by Using Local Reference Potentials. J Chem Theory Comput. 2012 May 08;8(5):1589-96. doi: 10.1021/ct300098p. Epub 2012 Apr 05. PMID: 26593652.
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Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds.

Journal of chemical theory and computation

Xu X, Truhlar DG.
PMID: 26605468
J Chem Theory Comput. 2011 Sep 13;7(9):2766-79. doi: 10.1021/ct200234r. Epub 2011 Aug 09.

For molecules containing the fourth-period element arsenic, we test (i, ii) the accuracy of all-electron (AE) basis sets from the def2-xZVP and ma-xZVP series (where xZ is S, TZ, or QZ), (iii) the accuracy of the 6-311G series of...

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Xu X, Truhlar DG. Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds. J Chem Theory Comput. 2011;7(9):2766-79doi: 10.1021/ct200234r.
Xu, X., & Truhlar, D. G. (2011). Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds. Journal of chemical theory and computation, 7(9), 2766-79. https://doi.org/10.1021/ct200234r
Xu, Xuefei, and Truhlar, Donald G. "Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds." Journal of chemical theory and computation vol. 7,9 (2011): 2766-79. doi: https://doi.org/10.1021/ct200234r
Xu X, Truhlar DG. Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds. J Chem Theory Comput. 2011 Sep 13;7(9):2766-79. doi: 10.1021/ct200234r. Epub 2011 Aug 09. PMID: 26605468.
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Polarization Effects in Aqueous and Nonaqueous Solutions.

Journal of chemical theory and computation

Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG.
PMID: 26636201
J Chem Theory Comput. 2007 Nov;3(6):2055-67. doi: 10.1021/ct7001539.

Polarization effects in aqueous and nonaqueous solutions were analyzed for nine neutral and three charged organic solutes by the SM8 universal implicit solvation model and class IV partial atomic charges based on Charge Model 4M (CM4M) with the M06-2X...

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Marenich AV, Olson RM, Chamberlin AC, et al. Polarization Effects in Aqueous and Nonaqueous Solutions. J Chem Theory Comput. 2007;3(6):2055-67doi: 10.1021/ct7001539.
Marenich, A. V., Olson, R. M., Chamberlin, A. C., Cramer, C. J., & Truhlar, D. G. (2007). Polarization Effects in Aqueous and Nonaqueous Solutions. Journal of chemical theory and computation, 3(6), 2055-67. https://doi.org/10.1021/ct7001539
Marenich, Aleksandr V, et al. "Polarization Effects in Aqueous and Nonaqueous Solutions." Journal of chemical theory and computation vol. 3,6 (2007): 2055-67. doi: https://doi.org/10.1021/ct7001539
Marenich AV, Olson RM, Chamberlin AC, Cramer CJ, Truhlar DG. Polarization Effects in Aqueous and Nonaqueous Solutions. J Chem Theory Comput. 2007 Nov;3(6):2055-67. doi: 10.1021/ct7001539. PMID: 26636201.
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Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions.

Journal of chemical theory and computation

Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG.
PMID: 26598144
J Chem Theory Comput. 2011 Oct 11;7(10):3027-34. doi: 10.1021/ct200106a. Epub 2011 Aug 31.

We present a perspective on the use of diffuse basis functions for electronic structure calculations by density functional theory and wave function theory. We especially emphasize minimally augmented basis sets and calendar basis sets. We base our conclusions on...

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Papajak E, Zheng J, Xu X, et al. Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. J Chem Theory Comput. 2011;7(10):3027-34doi: 10.1021/ct200106a.
Papajak, E., Zheng, J., Xu, X., Leverentz, H. R., & Truhlar, D. G. (2011). Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. Journal of chemical theory and computation, 7(10), 3027-34. https://doi.org/10.1021/ct200106a
Papajak, Ewa, et al. "Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions." Journal of chemical theory and computation vol. 7,10 (2011): 3027-34. doi: https://doi.org/10.1021/ct200106a
Papajak E, Zheng J, Xu X, Leverentz HR, Truhlar DG. Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions. J Chem Theory Comput. 2011 Oct 11;7(10):3027-34. doi: 10.1021/ct200106a. Epub 2011 Aug 31. PMID: 26598144.
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Showing 1 to 12 of 813 entries