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Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.

Journal of chemical theory and computation

Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V.
PMID: 26605590
J Chem Theory Comput. 2012 Nov 13;8(11):4270-8. doi: 10.1021/ct300635c. Epub 2012 Oct 11.

In this work, we present the derivation and implementation of analytical first and second derivatives for a fully polarizable QM/MM/PCM energy functional. First derivatives with respect to both QM- and MM-described nuclear coordinates and electric perturbations are derived and...

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Lipparini F, Cappelli C, Scalmani G, et al. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. J Chem Theory Comput. 2012;8(11):4270-8doi: 10.1021/ct300635c.
Lipparini, F., Cappelli, C., Scalmani, G., De Mitri, N., & Barone, V. (2012). Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. Journal of chemical theory and computation, 8(11), 4270-8. https://doi.org/10.1021/ct300635c
Lipparini, Filippo, et al. "Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian." Journal of chemical theory and computation vol. 8,11 (2012): 4270-8. doi: https://doi.org/10.1021/ct300635c
Lipparini F, Cappelli C, Scalmani G, De Mitri N, Barone V. Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian. J Chem Theory Comput. 2012 Nov 13;8(11):4270-8. doi: 10.1021/ct300635c. Epub 2012 Oct 11. PMID: 26605590.
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Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra.

Journal of chemical theory and computation

Baiardi A, Paoloni L, Barone V, Zakrzewski VG, Ortiz JV.
PMID: 28521087
J Chem Theory Comput. 2017 Jul 11;13(7):3120-3135. doi: 10.1021/acs.jctc.6b00958. Epub 2017 Jun 09.

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Because of the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain...

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Baiardi A, Paoloni L, Barone V, et al. Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra. J Chem Theory Comput. 2017;13(7):3120-3135doi: 10.1021/acs.jctc.6b00958.
Baiardi, A., Paoloni, L., Barone, V., Zakrzewski, V. G., & Ortiz, J. V. (2017). Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra. Journal of chemical theory and computation, 13(7), 3120-3135. https://doi.org/10.1021/acs.jctc.6b00958
Baiardi, A, et al. "Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra." Journal of chemical theory and computation vol. 13,7 (2017): 3120-3135. doi: https://doi.org/10.1021/acs.jctc.6b00958
Baiardi A, Paoloni L, Barone V, Zakrzewski VG, Ortiz JV. Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra. J Chem Theory Comput. 2017 Jul 11;13(7):3120-3135. doi: 10.1021/acs.jctc.6b00958. Epub 2017 Jun 09. PMID: 28521087; PMCID: PMC5732571.
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Potassium Ion Batteries with Graphitic Materials.

Nano letters

Luo W, Wan J, Ozdemir B, Bao W, Chen Y, Dai J, Lin H, Xu Y, Gu F, Barone V, Hu L.
PMID: 26509225
Nano Lett. 2015 Nov 11;15(11):7671-7. doi: 10.1021/acs.nanolett.5b03667. Epub 2015 Oct 30.

Graphite intercalation compounds (GICs) have attracted tremendous attention due to their exceptional properties that can be finely tuned by controlling the intercalation species and concentrations. Here, we report for the first time that potassium (K) ions can electrochemically intercalate...

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Luo W, Wan J, Ozdemir B, et al. Potassium Ion Batteries with Graphitic Materials. Nano Lett. 2015;15(11):7671-7doi: 10.1021/acs.nanolett.5b03667.
Luo, W., Wan, J., Ozdemir, B., Bao, W., Chen, Y., Dai, J., Lin, H., Xu, Y., Gu, F., Barone, V., & Hu, L. (2015). Potassium Ion Batteries with Graphitic Materials. Nano letters, 15(11), 7671-7. https://doi.org/10.1021/acs.nanolett.5b03667
Luo, Wei, et al. "Potassium Ion Batteries with Graphitic Materials." Nano letters vol. 15,11 (2015): 7671-7. doi: https://doi.org/10.1021/acs.nanolett.5b03667
Luo W, Wan J, Ozdemir B, Bao W, Chen Y, Dai J, Lin H, Xu Y, Gu F, Barone V, Hu L. Potassium Ion Batteries with Graphitic Materials. Nano Lett. 2015 Nov 11;15(11):7671-7. doi: 10.1021/acs.nanolett.5b03667. Epub 2015 Oct 30. PMID: 26509225.
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State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study.

Journal of chemical theory and computation

Vazart F, Calderini D, Puzzarini C, Skouteris D, Barone V.
PMID: 27689448
J Chem Theory Comput. 2016 Nov 08;12(11):5385-5397. doi: 10.1021/acs.jctc.6b00379. Epub 2016 Oct 14.

We describe an integrated computational strategy aimed at providing reliable thermochemical and kinetic information on the formation processes of astrochemical complex organic molecules. The approach involves state-of-the-art quantum-mechanical computations, second-order vibrational perturbation theory, and kinetic models based on capture...

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Vazart F, Calderini D, Puzzarini C, et al. State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study. J Chem Theory Comput. 2016;12(11):5385-5397doi: 10.1021/acs.jctc.6b00379.
Vazart, F., Calderini, D., Puzzarini, C., Skouteris, D., & Barone, V. (2016). State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study. Journal of chemical theory and computation, 12(11), 5385-5397. https://doi.org/10.1021/acs.jctc.6b00379
Vazart, Fanny, et al. "State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study." Journal of chemical theory and computation vol. 12,11 (2016): 5385-5397. doi: https://doi.org/10.1021/acs.jctc.6b00379
Vazart F, Calderini D, Puzzarini C, Skouteris D, Barone V. State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study. J Chem Theory Comput. 2016 Nov 08;12(11):5385-5397. doi: 10.1021/acs.jctc.6b00379. Epub 2016 Oct 14. PMID: 27689448; PMCID: PMC5856337.
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Neutral copper(I) complexes featuring phosphinesulfonate chelates.

Dalton transactions (Cambridge, England : 2003)

Vazart F, Savel P, Latouche C, Barone V, Camerel F, Roisnel T, Fillaut JL, Akdas-Kilig H, Achard M.
PMID: 26959862
Dalton Trans. 2016 Apr 21;45(15):6566-73. doi: 10.1039/c6dt00593d.

The reaction of diphenylphosphinobenzenesulfonic acid with copper(i) oxide resulted in the formation of the new neutral dimeric copper(i) complex {Cu2(DPPBS)2ยท(MeOH)2}. X-ray diffraction studies revealed that the complex has a dimeric structure and a pyramidal trigonal geometry around the copper...

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Vazart F, Savel P, Latouche C, et al. Neutral copper(I) complexes featuring phosphinesulfonate chelates. Dalton Trans. 2016;45(15):6566-73doi: 10.1039/c6dt00593d.
Vazart, F., Savel, P., Latouche, C., Barone, V., Camerel, F., Roisnel, T., Fillaut, J. L., Akdas-Kilig, H., & Achard, M. (2016). Neutral copper(I) complexes featuring phosphinesulfonate chelates. Dalton transactions (Cambridge, England : 2003), 45(15), 6566-73. https://doi.org/10.1039/c6dt00593d
Vazart, F, et al. "Neutral copper(I) complexes featuring phosphinesulfonate chelates." Dalton transactions (Cambridge, England : 2003) vol. 45,15 (2016): 6566-73. doi: https://doi.org/10.1039/c6dt00593d
Vazart F, Savel P, Latouche C, Barone V, Camerel F, Roisnel T, Fillaut JL, Akdas-Kilig H, Achard M. Neutral copper(I) complexes featuring phosphinesulfonate chelates. Dalton Trans. 2016 Apr 21;45(15):6566-73. doi: 10.1039/c6dt00593d. PMID: 26959862.
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Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

Journal of chemical theory and computation

Baiardi A, Bloino J, Barone V.
PMID: 28467703
J Chem Theory Comput. 2017 Jun 13;13(6):2804-2822. doi: 10.1021/acs.jctc.7b00236. Epub 2017 Jun 02.

Our general framework for the simulation of vibrational signatures in electronic spectra has been extended to treat one large-amplitude motion (LAM) at the anharmonic level, coupled to the other small-amplitude motions (SAM) treated as harmonic. The coupling between LAM...

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Baiardi A, Bloino J, Barone V. Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches. J Chem Theory Comput. 2017;13(6):2804-2822doi: 10.1021/acs.jctc.7b00236.
Baiardi, A., Bloino, J., & Barone, V. (2017). Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches. Journal of chemical theory and computation, 13(6), 2804-2822. https://doi.org/10.1021/acs.jctc.7b00236
Baiardi, Alberto, et al. "Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches." Journal of chemical theory and computation vol. 13,6 (2017): 2804-2822. doi: https://doi.org/10.1021/acs.jctc.7b00236
Baiardi A, Bloino J, Barone V. Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches. J Chem Theory Comput. 2017 Jun 13;13(6):2804-2822. doi: 10.1021/acs.jctc.7b00236. Epub 2017 Jun 02. PMID: 28467703; PMCID: PMC5732573.
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Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions.

Journal of chemical theory and computation

Skouteris D, Calderini D, Barone V.
PMID: 26765363
J Chem Theory Comput. 2016 Mar 08;12(3):1011-8. doi: 10.1021/acs.jctc.5b01094. Epub 2016 Feb 04.

We present a method for calculating partition functions taking into account anharmonic contributions for systems involving both small-amplitude vibrations and hindered rotations. The Wang-Landau scheme is used in the first case, while two alternative schemes are used for hindered...

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Skouteris D, Calderini D, Barone V. Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions. J Chem Theory Comput. 2016;12(3):1011-8doi: 10.1021/acs.jctc.5b01094.
Skouteris, D., Calderini, D., & Barone, V. (2016). Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions. Journal of chemical theory and computation, 12(3), 1011-8. https://doi.org/10.1021/acs.jctc.5b01094
Skouteris, D, et al. "Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions." Journal of chemical theory and computation vol. 12,3 (2016): 1011-8. doi: https://doi.org/10.1021/acs.jctc.5b01094
Skouteris D, Calderini D, Barone V. Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions. J Chem Theory Comput. 2016 Mar 08;12(3):1011-8. doi: 10.1021/acs.jctc.5b01094. Epub 2016 Feb 04. PMID: 26765363; PMCID: PMC5856326.
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A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules.

The Journal of chemical physics

Skouteris D, Barone V.
PMID: 24985615
J Chem Phys. 2014 Jun 28;140(24):244104. doi: 10.1063/1.4883677.

We report the main features of a new general implementation of the Gaussian Multi-Configuration Time-Dependent Hartree model. The code allows effective computations of time-dependent phenomena, including calculation of vibronic spectra (in one or more electronic states), relative state populations,...

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Skouteris D, Barone V. A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules. J Chem Phys. 2014;140(24):244104doi: 10.1063/1.4883677.
Skouteris, D., & Barone, V. (2014). A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules. The Journal of chemical physics, 140(24), 244104. https://doi.org/10.1063/1.4883677
Skouteris, D, and Barone, V. "A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules." The Journal of chemical physics vol. 140,24 (2014): 244104. doi: https://doi.org/10.1063/1.4883677
Skouteris D, Barone V. A new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules. J Chem Phys. 2014 Jun 28;140(24):244104. doi: 10.1063/1.4883677. PMID: 24985615; PMCID: PMC4606986.
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Conditional survival analysis of hepatocellular carcinoma patients treated with radiofrequency ablation.

Hepatology research : the official journal of the Japan Society of Hepatology

Facciorusso A, Del Prete V, Antonino M, Neve V, Amoruso A, Crucinio N, Di Leo A, Barone M.
PMID: 25472869
Hepatol Res. 2015 Oct;45(10):E62-72. doi: 10.1111/hepr.12458. Epub 2015 Jan 08.

AIM: Survival estimates are commonly reported as survival from the first observation, but future survival probability changes based on the survival time already accumulated after therapy, otherwise known as conditional survival (CS). The aim of the study was to...

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Facciorusso A, Del Prete V, Antonino M, et al. Conditional survival analysis of hepatocellular carcinoma patients treated with radiofrequency ablation. Hepatol Res. 2015;45(10):E62-72doi: 10.1111/hepr.12458.
Facciorusso, A., Del Prete, V., Antonino, M., Neve, V., Amoruso, A., Crucinio, N., Di Leo, A., & Barone, M. (2015). Conditional survival analysis of hepatocellular carcinoma patients treated with radiofrequency ablation. Hepatology research : the official journal of the Japan Society of Hepatology, 45(10), E62-72. https://doi.org/10.1111/hepr.12458
Facciorusso, Antonio, et al. "Conditional survival analysis of hepatocellular carcinoma patients treated with radiofrequency ablation." Hepatology research : the official journal of the Japan Society of Hepatology vol. 45,10 (2015): E62-72. doi: https://doi.org/10.1111/hepr.12458
Facciorusso A, Del Prete V, Antonino M, Neve V, Amoruso A, Crucinio N, Di Leo A, Barone M. Conditional survival analysis of hepatocellular carcinoma patients treated with radiofrequency ablation. Hepatol Res. 2015 Oct;45(10):E62-72. doi: 10.1111/hepr.12458. Epub 2015 Jan 08. PMID: 25472869.
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Comparative Static and Dynamic Study of a Prototype SN2 Reaction.

Journal of chemical theory and computation

Joubert L, Pavone M, Barone V, Adamo C.
PMID: 26626831
J Chem Theory Comput. 2006 Sep;2(5):1220-7. doi: 10.1021/ct0600159.

Ab initio molecular-dynamic simulations, using density functional theory (DFT) and the recent atom-centered density-matrix propagation method (ADMP), were used to study the bond formation process in a prototypical SN2 reaction, namely the Walden inversion. Using the real space partition...

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Joubert L, Pavone M, Barone V, et al. Comparative Static and Dynamic Study of a Prototype SN2 Reaction. J Chem Theory Comput. 2006;2(5):1220-7doi: 10.1021/ct0600159.
Joubert, L., Pavone, M., Barone, V., & Adamo, C. (2006). Comparative Static and Dynamic Study of a Prototype SN2 Reaction. Journal of chemical theory and computation, 2(5), 1220-7. https://doi.org/10.1021/ct0600159
Joubert, Laurent, et al. "Comparative Static and Dynamic Study of a Prototype SN2 Reaction." Journal of chemical theory and computation vol. 2,5 (2006): 1220-7. doi: https://doi.org/10.1021/ct0600159
Joubert L, Pavone M, Barone V, Adamo C. Comparative Static and Dynamic Study of a Prototype SN2 Reaction. J Chem Theory Comput. 2006 Sep;2(5):1220-7. doi: 10.1021/ct0600159. PMID: 26626831.
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Cognitive investigation study of patients admitted for cosmetic surgery: information, expectations, and consent for treatment.

Archives of plastic surgery

Barone M, Cogliandro A, La Monaca G, Tambone V, Persichetti P.
PMID: 25606489
Arch Plast Surg. 2015 Jan;42(1):46-51. doi: 10.5999/aps.2015.42.1.46. Epub 2015 Jan 14.

BACKGROUND: In all branches of medicine, it is the surgeon's responsibility to provide the patient with accurate information before surgery. This is especially important in cosmetic surgery because the surgeon must focus on the aesthetic results desired by the...

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Barone M, Cogliandro A, La Monaca G, et al. Cognitive investigation study of patients admitted for cosmetic surgery: information, expectations, and consent for treatment. Arch Plast Surg. 2015;42(1):46-51doi: 10.5999/aps.2015.42.1.46.
Barone, M., Cogliandro, A., La Monaca, G., Tambone, V., & Persichetti, P. (2015). Cognitive investigation study of patients admitted for cosmetic surgery: information, expectations, and consent for treatment. Archives of plastic surgery, 42(1), 46-51. https://doi.org/10.5999/aps.2015.42.1.46
Barone, Mauro, et al. "Cognitive investigation study of patients admitted for cosmetic surgery: information, expectations, and consent for treatment." Archives of plastic surgery vol. 42,1 (2015): 46-51. doi: https://doi.org/10.5999/aps.2015.42.1.46
Barone M, Cogliandro A, La Monaca G, Tambone V, Persichetti P. Cognitive investigation study of patients admitted for cosmetic surgery: information, expectations, and consent for treatment. Arch Plast Surg. 2015 Jan;42(1):46-51. doi: 10.5999/aps.2015.42.1.46. Epub 2015 Jan 14. PMID: 25606489; PMCID: PMC4297806.
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Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study.

Journal of the American Chemical Society

D'Angelo P, Barone V, Chillemi G, Sanna N, Meyer-Klaucke W, Pavel NV.
PMID: 11866609
J Am Chem Soc. 2002 Mar 06;124(9):1958-67. doi: 10.1021/ja015685x.

A detailed investigation of the hydration structure of Zn2+, Ni2+, and Co2+ in water solutions has been carried out combining X-ray absorption fine structure (EXAFS) spectroscopy and Molecular Dynamics (MD) simulations. The first quantitative analysis of EXAFS from hydrogen...

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D'Angelo P, Barone V, Chillemi G, et al. Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study. J Am Chem Soc. 2002;124(9):1958-67doi: 10.1021/ja015685x.
D'Angelo, P., Barone, V., Chillemi, G., Sanna, N., Meyer-Klaucke, W., & Pavel, N. V. (2002). Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study. Journal of the American Chemical Society, 124(9), 1958-67. https://doi.org/10.1021/ja015685x
D'Angelo, Paola, et al. "Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study." Journal of the American Chemical Society vol. 124,9 (2002): 1958-67. doi: https://doi.org/10.1021/ja015685x
D'Angelo P, Barone V, Chillemi G, Sanna N, Meyer-Klaucke W, Pavel NV. Hydrogen and higher shell contributions in Zn2+, Ni2+, and Co2+ aqueous solutions: an X-ray absorption fine structure and molecular dynamics study. J Am Chem Soc. 2002 Mar 06;124(9):1958-67. doi: 10.1021/ja015685x. PMID: 11866609.
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Showing 13 to 24 of 610 entries