Advanced Search
Display options
Filter resources
Text Availability
Article type
Publication date
Species
Language
Sex
Age
Showing 1 to 12 of 17801 entries
Sorted by: Best Match Show Resources per page
Transition-state searches in metal clusters by first-principle methods.

The journal of physical chemistry. A

Cruz-Olvera D, Vasquez Ade L, Geudtner G, Vásquez-Pérez JM, Calaminici P, Köster AM.
PMID: 25072358
J Phys Chem A. 2015 Mar 05;119(9):1494-501. doi: 10.1021/jp506121f. Epub 2014 Jul 29.

Elucidation of the chemical reactivity of metal clusters is often cumbersome due to the nonintuitive structures of the corresponding transition states. In this work, a hierarchical transition-state algorithm as implemented in the deMon2k code has been applied to locate...

Cite
Cruz-Olvera D, Vasquez Ade L, Geudtner G, et al. Transition-state searches in metal clusters by first-principle methods. J Phys Chem A. 2014;119(9):1494-501doi: 10.1021/jp506121f.
Cruz-Olvera, D., Vasquez, A. d. e. . L., Geudtner, G., Vásquez-Pérez, J. M., Calaminici, P., & Köster, A. M. (2015). Transition-state searches in metal clusters by first-principle methods. The journal of physical chemistry. A, 119(9), 1494-501. https://doi.org/10.1021/jp506121f
Cruz-Olvera, Domingo, et al. "Transition-state searches in metal clusters by first-principle methods." The journal of physical chemistry. A vol. 119,9 (2015): 1494-501. doi: https://doi.org/10.1021/jp506121f
Cruz-Olvera D, Vasquez Ade L, Geudtner G, Vásquez-Pérez JM, Calaminici P, Köster AM. Transition-state searches in metal clusters by first-principle methods. J Phys Chem A. 2015 Mar 05;119(9):1494-501. doi: 10.1021/jp506121f. Epub 2014 Jul 29. PMID: 25072358.
Copy Download .nbib Format: NLM
Kinetic Monte Carlo simulation of CO adsorption on sulfur-covered Pd(100).

The journal of physical chemistry. A

Alfonso DR.
PMID: 24494801
J Phys Chem A. 2014 Sep 04;118(35):7306-13. doi: 10.1021/jp4115817. Epub 2014 Feb 12.

The use of atomistic Kinetic Monte Carlo method was explored to examine the influence of sulfur poisoning on CO adsorption on Pd(100) surface. The model explicitly incorporates key elementary processes such as CO adsorption and CO desorption including diffusion...

Cite
Alfonso DR. Kinetic Monte Carlo simulation of CO adsorption on sulfur-covered Pd(100). J Phys Chem A. 2014;118(35):7306-13doi: 10.1021/jp4115817.
Alfonso, D. R. (2014). Kinetic Monte Carlo simulation of CO adsorption on sulfur-covered Pd(100). The journal of physical chemistry. A, 118(35), 7306-13. https://doi.org/10.1021/jp4115817
Alfonso, Dominic R. "Kinetic Monte Carlo simulation of CO adsorption on sulfur-covered Pd(100)." The journal of physical chemistry. A vol. 118,35 (2014): 7306-13. doi: https://doi.org/10.1021/jp4115817
Alfonso DR. Kinetic Monte Carlo simulation of CO adsorption on sulfur-covered Pd(100). J Phys Chem A. 2014 Sep 04;118(35):7306-13. doi: 10.1021/jp4115817. Epub 2014 Feb 12. PMID: 24494801.
Copy Download .nbib Format: NLM
High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: the ν19 out-of-phase symmetric CH stretch.

The journal of physical chemistry. A

Buckingham GT, Chang CH, Nesbitt DJ.
PMID: 23537501
J Phys Chem A. 2013 Oct 03;117(39):10047-57. doi: 10.1021/jp400702p. Epub 2013 Apr 17.

Phenyl radical has been studied via sub-Doppler infrared spectroscopy in a slit supersonic discharge expansion source, with assignments for the highest frequency b2 out-of-phase C-H symmetric stretch vibration (ν19) unambiguously confirmed by ≤6 MHz (0.0002 cm(-1)) agreement with microwave...

Cite
Buckingham GT, Chang CH, Nesbitt DJ. High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: the ν19 out-of-phase symmetric CH stretch. J Phys Chem A. 2013;117(39):10047-57doi: 10.1021/jp400702p.
Buckingham, G. T., Chang, C. H., & Nesbitt, D. J. (2013). High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: the ν19 out-of-phase symmetric CH stretch. The journal of physical chemistry. A, 117(39), 10047-57. https://doi.org/10.1021/jp400702p
Buckingham, Grant T, et al. "High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: the ν19 out-of-phase symmetric CH stretch." The journal of physical chemistry. A vol. 117,39 (2013): 10047-57. doi: https://doi.org/10.1021/jp400702p
Buckingham GT, Chang CH, Nesbitt DJ. High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: the ν19 out-of-phase symmetric CH stretch. J Phys Chem A. 2013 Oct 03;117(39):10047-57. doi: 10.1021/jp400702p. Epub 2013 Apr 17. PMID: 23537501.
Copy Download .nbib Format: NLM
Quantum mechanical characterization of the He4ICl weakly bound complex.

The journal of physical chemistry. A

Valdés Á, Prosmiti R.
PMID: 23537513
J Phys Chem A. 2013 Aug 15;117(32):7217-23. doi: 10.1021/jp4011263. Epub 2013 Apr 16.

Vibrational calculations are performed for the 12-dimensional He4ICl van der Waals complex using the multiconfiguration time-dependent Hartree (MCTDH) method. The potential energy surface of the cluster is represented as a sum of the triatomic He-ICl ab initio parametrized terms...

Cite
Valdés Á, Prosmiti R. Quantum mechanical characterization of the He4ICl weakly bound complex. J Phys Chem A. 2013;117(32):7217-23doi: 10.1021/jp4011263.
Valdés, �. �., & Prosmiti, R. (2013). Quantum mechanical characterization of the He4ICl weakly bound complex. The journal of physical chemistry. A, 117(32), 7217-23. https://doi.org/10.1021/jp4011263
Valdés, Álvaro, and Prosmiti, Rita. "Quantum mechanical characterization of the He4ICl weakly bound complex." The journal of physical chemistry. A vol. 117,32 (2013): 7217-23. doi: https://doi.org/10.1021/jp4011263
Valdés Á, Prosmiti R. Quantum mechanical characterization of the He4ICl weakly bound complex. J Phys Chem A. 2013 Aug 15;117(32):7217-23. doi: 10.1021/jp4011263. Epub 2013 Apr 16. PMID: 23537513.
Copy Download .nbib Format: NLM
Simple charge-transfer model for metallic complexes.

The journal of physical chemistry. A

Ramírez-Ramírez JZ, Vargas R, Garza J, Gázquez JL.
PMID: 20666541
J Phys Chem A. 2010 Aug 05;114(30):7945-51. doi: 10.1021/jp100309c.

In the chemistry of metallic complexes, two important concepts have been used to rationalize the recognition and selectivity of a host by a guest: preorganization and complementarity. Both of these concepts stem from geometrical features. Less explored in the...

Cite
Ramírez-Ramírez JZ, Vargas R, Garza J, et al. Simple charge-transfer model for metallic complexes. J Phys Chem A. 2010;114(30):7945-51doi: 10.1021/jp100309c.
Ramírez-Ramírez, J. Z., Vargas, R., Garza, J., & Gázquez, J. L. (2010). Simple charge-transfer model for metallic complexes. The journal of physical chemistry. A, 114(30), 7945-51. https://doi.org/10.1021/jp100309c
Ramírez-Ramírez, José-Zeferino, et al. "Simple charge-transfer model for metallic complexes." The journal of physical chemistry. A vol. 114,30 (2010): 7945-51. doi: https://doi.org/10.1021/jp100309c
Ramírez-Ramírez JZ, Vargas R, Garza J, Gázquez JL. Simple charge-transfer model for metallic complexes. J Phys Chem A. 2010 Aug 05;114(30):7945-51. doi: 10.1021/jp100309c. PMID: 20666541.
Copy Download .nbib Format: NLM
Evaluating the role of triborane(7) as catalyst in the pyrolysis of tetraborane(10).

The journal of physical chemistry. A

Sun B, McKee ML.
PMID: 24020644
J Phys Chem A. 2013 Sep 19;117(37):9076-82. doi: 10.1021/jp405621u. Epub 2013 Sep 10.

The initial steps in the B4H10 pyrolysis mechanism have been elucidated. The mechanism can be divided into three stages: initial formation of B4H8, production of volatile boranes with B3H7 acting as a catalyst, and formation of nonvolatile products. The...

Cite
Sun B, McKee ML. Evaluating the role of triborane(7) as catalyst in the pyrolysis of tetraborane(10). J Phys Chem A. 2013;117(37):9076-82doi: 10.1021/jp405621u.
Sun, B., & McKee, M. L. (2013). Evaluating the role of triborane(7) as catalyst in the pyrolysis of tetraborane(10). The journal of physical chemistry. A, 117(37), 9076-82. https://doi.org/10.1021/jp405621u
Sun, Baili, and McKee, Michael L. "Evaluating the role of triborane(7) as catalyst in the pyrolysis of tetraborane(10)." The journal of physical chemistry. A vol. 117,37 (2013): 9076-82. doi: https://doi.org/10.1021/jp405621u
Sun B, McKee ML. Evaluating the role of triborane(7) as catalyst in the pyrolysis of tetraborane(10). J Phys Chem A. 2013 Sep 19;117(37):9076-82. doi: 10.1021/jp405621u. Epub 2013 Sep 10. PMID: 24020644.
Copy Download .nbib Format: NLM
Dynamics of two-color two-photon excited fluorescence of p-terphenyl: determination and analysis of the molecular parameters.

The journal of physical chemistry. A

Denicke S, Gericke KH, Smolin AG, Shternin PS, Vasyutinskii OS.
PMID: 20722449
J Phys Chem A. 2010 Sep 16;114(36):9681-92. doi: 10.1021/jp101403x.

We present the experimental and theoretical study of the two-photon excited polarized fluorescence of p-terphenyl dissolved in cyclohexane/paraffin. The fluorescence was produced within a two-color two-photon (2C2P) excitation scheme utilizing simultaneous absorption of two femtosecond laser pulses at 400...

Cite
Denicke S, Gericke KH, Smolin AG, et al. Dynamics of two-color two-photon excited fluorescence of p-terphenyl: determination and analysis of the molecular parameters. J Phys Chem A. 2010;114(36):9681-92doi: 10.1021/jp101403x.
Denicke, S., Gericke, K. H., Smolin, A. G., Shternin, P. S., & Vasyutinskii, O. S. (2010). Dynamics of two-color two-photon excited fluorescence of p-terphenyl: determination and analysis of the molecular parameters. The journal of physical chemistry. A, 114(36), 9681-92. https://doi.org/10.1021/jp101403x
Denicke, S, et al. "Dynamics of two-color two-photon excited fluorescence of p-terphenyl: determination and analysis of the molecular parameters." The journal of physical chemistry. A vol. 114,36 (2010): 9681-92. doi: https://doi.org/10.1021/jp101403x
Denicke S, Gericke KH, Smolin AG, Shternin PS, Vasyutinskii OS. Dynamics of two-color two-photon excited fluorescence of p-terphenyl: determination and analysis of the molecular parameters. J Phys Chem A. 2010 Sep 16;114(36):9681-92. doi: 10.1021/jp101403x. PMID: 20722449.
Copy Download .nbib Format: NLM
Hydrates of trans- and gauche-difluoroacetic acids: a high-resolution microwave spectroscopic study.

The journal of physical chemistry. A

Ouyang B, Howard BJ.
PMID: 20205433
J Phys Chem A. 2010 Apr 01;114(12):4109-17. doi: 10.1021/jp9103849.

Although identical in formula, trans- and gauche-difluoroacetic acids behave as different molecules in rotational spectra due to their distinct sets of rotational constants. In this study, high-resolution microwave spectra of monohydrates, dihydrates, and trihydrates of both trans- and gauche-difluoroacetic...

Cite
Ouyang B, Howard BJ. Hydrates of trans- and gauche-difluoroacetic acids: a high-resolution microwave spectroscopic study. J Phys Chem A. 2010;114(12):4109-17doi: 10.1021/jp9103849.
Ouyang, B., & Howard, B. J. (2010). Hydrates of trans- and gauche-difluoroacetic acids: a high-resolution microwave spectroscopic study. The journal of physical chemistry. A, 114(12), 4109-17. https://doi.org/10.1021/jp9103849
Ouyang, Bin, and Howard, Brian J. "Hydrates of trans- and gauche-difluoroacetic acids: a high-resolution microwave spectroscopic study." The journal of physical chemistry. A vol. 114,12 (2010): 4109-17. doi: https://doi.org/10.1021/jp9103849
Ouyang B, Howard BJ. Hydrates of trans- and gauche-difluoroacetic acids: a high-resolution microwave spectroscopic study. J Phys Chem A. 2010 Apr 01;114(12):4109-17. doi: 10.1021/jp9103849. PMID: 20205433.
Copy Download .nbib Format: NLM
Geminate charge recombination in liquid alkane with concentrated CCl4: effects of CCl4 radical anion and narrowing of initial distribution of Cl-.

The journal of physical chemistry. A

Saeki A, Yamamoto N, Yoshida Y, Kozawa T.
PMID: 21863825
J Phys Chem A. 2011 Sep 15;115(36):10166-73. doi: 10.1021/jp205989r. Epub 2011 Aug 24.

Dynamics of radical cations and electrons in an admixture of a linear saturated hydrocarbon (n-dodecane) and halocarbon (carbon tetrachloride, CCl(4)) were investigated by picosecond electron beam pulse radiolysis. The decay of thermalized electrons (e(th)(-)) observed in infrared transient photoabsorption...

Cite
Saeki A, Yamamoto N, Yoshida Y, et al. Geminate charge recombination in liquid alkane with concentrated CCl4: effects of CCl4 radical anion and narrowing of initial distribution of Cl-. J Phys Chem A. 2011;115(36):10166-73doi: 10.1021/jp205989r.
Saeki, A., Yamamoto, N., Yoshida, Y., & Kozawa, T. (2011). Geminate charge recombination in liquid alkane with concentrated CCl4: effects of CCl4 radical anion and narrowing of initial distribution of Cl-. The journal of physical chemistry. A, 115(36), 10166-73. https://doi.org/10.1021/jp205989r
Saeki, Akinori, et al. "Geminate charge recombination in liquid alkane with concentrated CCl4: effects of CCl4 radical anion and narrowing of initial distribution of Cl-." The journal of physical chemistry. A vol. 115,36 (2011): 10166-73. doi: https://doi.org/10.1021/jp205989r
Saeki A, Yamamoto N, Yoshida Y, Kozawa T. Geminate charge recombination in liquid alkane with concentrated CCl4: effects of CCl4 radical anion and narrowing of initial distribution of Cl-. J Phys Chem A. 2011 Sep 15;115(36):10166-73. doi: 10.1021/jp205989r. Epub 2011 Aug 24. PMID: 21863825.
Copy Download .nbib Format: NLM
Scientific autobiography of David W. Pratt.

The journal of physical chemistry. A

Pratt DW.
PMID: 21863878
J Phys Chem A. 2011 Sep 01;115(34):9330-4. doi: 10.1021/jp202157r.

No abstract available.

Cite
Pratt DW. Scientific autobiography of David W. Pratt. J Phys Chem A. 2011;115(34):9330-4doi: 10.1021/jp202157r.
Pratt, D. W. (2011). Scientific autobiography of David W. Pratt. The journal of physical chemistry. A, 115(34), 9330-4. https://doi.org/10.1021/jp202157r
Pratt, David W. "Scientific autobiography of David W. Pratt." The journal of physical chemistry. A vol. 115,34 (2011): 9330-4. doi: https://doi.org/10.1021/jp202157r
Pratt DW. Scientific autobiography of David W. Pratt. J Phys Chem A. 2011 Sep 01;115(34):9330-4. doi: 10.1021/jp202157r. PMID: 21863878.
Copy Download .nbib Format: NLM
Autobiography of Kenneth D. Jordan.

The journal of physical chemistry. A

[No authors listed]
PMID: 25187189
J Phys Chem A. 2014 Sep 04;118(35):7169-71. doi: 10.1021/jp409886k.

No abstract available.

Cite
Autobiography of Kenneth D. Jordan. J Phys Chem A. 2014;118(35):7169-71doi: 10.1021/jp409886k.
(2014). Autobiography of Kenneth D. Jordan. The journal of physical chemistry. A, 118(35), 7169-71. https://doi.org/10.1021/jp409886k
"Autobiography of Kenneth D. Jordan." The journal of physical chemistry. A vol. 118,35 (2014): 7169-71. doi: https://doi.org/10.1021/jp409886k
Autobiography of Kenneth D. Jordan. J Phys Chem A. 2014 Sep 04;118(35):7169-71. doi: 10.1021/jp409886k. PMID: 25187189.
Copy Download .nbib Format: NLM
Multistate treatments of the electronic coupling in donor-bridge-acceptor systems: insights and caveats from a simple model.

The journal of physical chemistry. A

Cave RJ, Newton MD.
PMID: 24266545
J Phys Chem A. 2014 Sep 04;118(35):7221-34. doi: 10.1021/jp408913k. Epub 2013 Dec 10.

We use a simple one-dimensional delta function electronic structure model (dfm) to investigate the results of a pair of multistate diabatization techniques (i.e., based on n states, with n ≥ 2) for linear DBA and DBBA (donor-bridge-acceptor) electron-transfer systems....

Cite
Cave RJ, Newton MD. Multistate treatments of the electronic coupling in donor-bridge-acceptor systems: insights and caveats from a simple model. J Phys Chem A. 2013;118(35):7221-34doi: 10.1021/jp408913k.
Cave, R. J., & Newton, M. D. (2014). Multistate treatments of the electronic coupling in donor-bridge-acceptor systems: insights and caveats from a simple model. The journal of physical chemistry. A, 118(35), 7221-34. https://doi.org/10.1021/jp408913k
Cave, Robert J, and Newton, Marshall D. "Multistate treatments of the electronic coupling in donor-bridge-acceptor systems: insights and caveats from a simple model." The journal of physical chemistry. A vol. 118,35 (2014): 7221-34. doi: https://doi.org/10.1021/jp408913k
Cave RJ, Newton MD. Multistate treatments of the electronic coupling in donor-bridge-acceptor systems: insights and caveats from a simple model. J Phys Chem A. 2014 Sep 04;118(35):7221-34. doi: 10.1021/jp408913k. Epub 2013 Dec 10. PMID: 24266545.
Copy Download .nbib Format: NLM
Showing 1 to 12 of 17801 entries