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51

Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development

Alberto Martinez-Limia, Jin Zhao, Perla B. Balbuena

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 246 KB

english, 2007

52

Density Functional Study of Benzoquinone Sulfonate Adsorbed on a Pd(111) Electrode Surface

Alnald Javier, Ding Li, Perla B. Balbuena, Manuel P. Soriaga

Journal:

Electrocatalysis

Year:

2010

Language:

english

File:

PDF, 327 KB

english, 2010

53

Supercritical phase behaviour: Description of the solubility of binary solid mixtures in a supercritical solvent with a lattice gas model

Perla Balbuena, Enrique Campanella, Luis Gribaudo

Journal:

Fluid Phase Equilibria

Year:

1991

Language:

english

File:

PDF, 840 KB

english, 1991

54

Evolution of a Pt (1 1 1) surface at high oxygen coverage in acid medium

Julibeth M. Martínez de la Hoz, Diego F. León-Quintero, Pussana Hirunsit, Perla B. Balbuena

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 1.29 MB

english, 2010

55

Molecular dynamics studies of a model polymer–catalyst–carbon interface

Eduardo J. Lamas, Perla B. Balbuena

Journal:

Electrochimica Acta

Year:

2006

Language:

english

File:

PDF, 458 KB

english, 2006

56

Density functional theory approach for improving the catalytic activity of a biomimetic model based on the Fe-only hydrogenase active site

Yuguang Ma, Perla B. Balbuena

Journal:

Journal of Electroanalytical Chemistry

Year:

2007

Language:

english

File:

PDF, 782 KB

english, 2007

57

Molecular dynamics simulations of cinchonidine-modified platinum in ethanol: comparisons with surface studies

Sergio R Calvo, Rene J LeBlanc, Christopher T Williams, Perla B Balbuena

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 1.01 MB

english, 2004

58

Surface segregation in bimetallic Pt3M (M = Fe, Co, Ni) alloys with adsorbed oxygen

Yuguang Ma, Perla B. Balbuena

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 293 KB

english, 2009

59

Surface atomic distribution and water adsorption on Pt–Co alloys

Pussana Hirunsit, Perla B. Balbuena

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

60

Growth of chiral single-walled carbon nanotube caps in the presence of a cobalt cluster

Gómez-Gualdrón, Diego A, Balbuena, Perla B

Journal:

Year:

2009

Language:

english

File:

PDF, 680 KB

english, 2009

61

Dynamic Evolution of Supported Metal Nanocatalyst/Carbon Structure during Single-Walled Carbon Nanotube Growth

Gómez-Gualdrón, Diego A., McKenzie, Gilbert D., Alvarado, Juan F. J., Balbuena, Perla B.

Journal:

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

62

Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation

Balbuena, Perla B., Johnston, Keith P., Rossky, Peter J.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 397 KB

english, 1996

63

Low-Energy Selective Capture of Carbon Dioxide by a Pre-designed Elastic Single-Molecule Trap

Dr. Mario Wriedt, Julian P. Sculley, Andrey A. Yakovenko, Dr. Yuguang Ma, Dr. Gregory J. Halder, Prof. Dr. Perla B. Balbuena, Prof. Dr. Hong-Cai Zhou

Journal:

Angewandte Chemie

Year:

2012

Language:

english

File:

PDF, 2.34 MB

english, 2012

64

Low-Energy Selective Capture of Carbon Dioxide by a Pre-designed Elastic Single-Molecule Trap

Dr. Mario Wriedt, Julian P. Sculley, Andrey A. Yakovenko, Dr. Yuguang Ma, Dr. Gregory J. Halder, Prof. Dr. Perla B. Balbuena, Prof. Dr. Hong-Cai Zhou

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 2.35 MB

english, 2012

65

Dissolution of Oxygen Reduction Electrocatalysts in an Acidic Environment: Density Functional Theory Study

Gu, Zhihui, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

66

Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation

Cabrales-Navarro, Fredy A., Gómez-Ballesteros, Jose L., Balbuena, Perla B.

Journal:

Journal of Membrane Science

Year:

2013

Language:

english

File:

PDF, 2.70 MB

english, 2013

67

Roles of Proton and Electric Field in the Electroreduction of O 2 on Pt(111) Surfaces: Results of an Ab-Initio Molecular Dynamics Study

Wang, Yixuan, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 423 KB

english, 2004

68

Dendrimer−Tetrachloroplatinate Precursor Interactions. 1. Hydration of Pt(II) Species and PAMAM Outer Pockets

Tarazona-Vasquez, Francisco, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 493 KB

english, 2007

69

Chemical Environment Effects on the Atomic Oxygen Absorption into Pt(111) Subsurfaces

Gu, Zhihui, Balbuena, Perla B.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 295 KB

english, 2007

70

Atomic Oxygen Absorption into Pt-Based Alloy Subsurfaces

Gu, Zhihui, Balbuena, Perla B.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 462 KB

english, 2008

71

Theoretical Insights into the Reductive Decompositions of Propylene Carbonate and Vinylene Carbonate: Density Functional Theory Studies

Wang, Yixuan, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 127 KB

english, 2002

72

Interplay of Catalyst Size and Metal−Carbon Interactions on the Growth of Single-Walled Carbon Nanotubes

Burgos, Juan C., Reyna, Humberto, Yakobson, Boris I., Balbuena, Perla B.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 2.71 MB

english, 2010

73

Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt

Gustavo E. Ramírez-Caballero, Perla B. Balbuena

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 742 KB

english, 2011

74

Porous materials with pre-designed single-molecule traps for CO2 selective adsorption

Li, Jian-Rong, Yu, Jiamei, Lu, Weigang, Sun, Lin-Bing, Sculley, Julian, Balbuena, Perla B., Zhou, Hong-Cai

Journal:

Nature Communications

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

75

Surface segregation and stability of core–shell alloy catalysts for oxygen reduction in acid medium

Ramírez-Caballero, Gustavo E., Ma, Yuguang, Callejas-Tovar, Rafael, Balbuena, Perla B.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.40 MB

english, 2010

76

A versatile metal–organic framework for carbon dioxide capture and cooperative catalysis

Park, Jinhee, Li, Jian-Rong, Chen, Ying-Pin, Yu, Jiamei, Yakovenko, Andrey A., Wang, Zhiyong U., Sun, Lin-Bing, Balbuena, Perla B., Zhou, Hong-Cai

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 1.62 MB

english, 2012

77

Characterization of carbon atomistic pathways during single-walled carbon nanotube growth on supported metal nanoparticles

Gómez-Gualdrón, Diego A., Balbuena, Perla B.

Journal:

Year:

2013

Language:

english

File:

PDF, 1.49 MB

english, 2013

78

Water Effects on Postcombustion CO 2 Capture in Mg-MOF-74

Yu, Jiamei, Balbuena, Perla B.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 337 KB

english, 2013

79

Ethanol Reforming on Co(0001) Surfaces: A Density Functional Theory Study

Ma, Yuguang, Hernández, Liliana, Guadarrama-Pérez, Carlos, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.13 MB

english, 2012

80

Confinement effects on alloy reactivity

Ramírez-Caballero, Gustavo E., Balbuena, Perla B.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.02 MB

english, 2010

81

Solvation pressures for simple fluids in micropores

Balbuena, Perla B., Berry, David, Gubbins, Keith E.

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 742 KB

english, 1993

82

Evaluation of the Impact of H 2 O, O 2 , and SO 2 on Postcombustion CO 2 Capture in Metal–Organic Frameworks

Yu, Jiamei, Ma, Yuguang, Balbuena, Perla B.

Journal:

Year:

2012

Language:

english

File:

PDF, 3.72 MB

english, 2012

83

Lithium-Ion Batteries (Solid-Electrolyte Interphase) || FRONT MATTER

Balbuena, Perla B, Wang, Yixuan

Year:

2004

Language:

english

File:

PDF, 203 KB

english, 2004

84

Characterization of Metal Nanocatalyst State and Morphology during Simulated Single-Walled Carbon Nanotube Growth

Gómez-Gualdrón, Diego A., Beetge, Jenni M., Balbuena, Perla B.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 768 KB

english, 2013

85

Oxidatively stable polyaniline:polyacid electrodes for electrochemical energy storage

Jeon, Ju-Won, Ma, Yuguang, Mike, Jared F., Shao, Lin, Balbuena, Perla B., Lutkenhaus, Jodie L.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.38 MB

english, 2013

86

Size effect on the stability of Cu–Ag nanoalloys

Martinez De La Hoz, Julibeth M., Callejas Tovar, Rafael, Balbuena, Perla B.

Journal:

Molecular Simulation

Year:

2009

Language:

english

File:

PDF, 1.91 MB

english, 2009

87

Theoretical Studies To Understand Surface Chemistry on Carbon Anodes for Lithium-Ion Batteries: How Does Vinylene Carbonate Play Its Role as an Electrolyte Additive?

Wang, Yixuan, Nakamura, Shinichiro, Tasaki, Ken, Balbuena, Perla B.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 186 KB

english, 2002

88

Effects of Precursor Type on the CVD Growth of Single-Walled Carbon Nanotubes

Gómez-Gualdrón, Diego A., Beetge, Jenni M., Burgos, Juan C., Balbuena, Perla B.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

89

The role of cap chirality in the mechanism of growth of single-wall carbon nanotubes

Gómez-Gualdrón, Diego A, Balbuena, Perla B

Journal:

Year:

2008

Language:

english

File:

PDF, 1.05 MB

english, 2008

90

Platinum nanoclusters on graphite substrates: a molecular dynamics study

PING, SHI-PING, BALBUENA, PERLA B.

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 945 KB

english, 2002

91

Melting of Bimetallic Cu−Ni Nanoclusters

Huang, Shi-Ping, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 408 KB

english, 2002

92

Density Functional Theory Study of Copper Clusters

Balbuena, Perla B., Derosa, Pedro A., Seminario, Jorge M.

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 214 KB

english, 1999

93

Adsorption of O, OH, and H 2 O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni

Balbuena, Perla B., Altomare, Diego, Vadlamani, Nagendra, Bingi, Sridhar, Agapito, Luis A., Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 85 KB

english, 2004

94

[Modern Aspects of Electrochemistry] Theory and Experiment in Electrocatalysis Volume 50 ||

Balbuena, Perla B., Subramanian, Venkat R.

Year:

2010

Language:

english

File:

PDF, 21.86 MB

english, 2010

95

The Structure of Benzoquinone Chemisorbed on Pd(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory

Alnald Javier, Youn-Geun Kim, Jack Hess Baricuatro, Perla B. Balbuena…

Journal:

Electrocatalysis

Year:

2012

Language:

english

File:

PDF, 500 KB

english, 2012

96

Ab Initio Study of the Lowest Energy Conformers and IR Spectra of Poly(amidoamine)-G0 Dendrimers

Tarazona-Vasquez, Francisco, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 146 KB

english, 2004

97

Effect of Nanotube Cap on the Aromaticity of Single-Wall Carbon Nanotubes

Zhao, Jin, Balbuena, Perla B

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.92 MB

english, 2008

98

Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory

Julibeth M. Martínez de la Hoz, Perla B. Balbuena

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 318 KB

english, 2013

99

Oxygen Reduction on Pd 0.75 Co 0.25 (111) and Pt 0.75 Co 0.25 (111) Surfaces: An ab Initio Comparative Study

Lamas, Eduardo J., Balbuena, Perla B.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 201 KB

english, 2006

100

Spectroelectrochemical Probing of the Strong Interaction between Platinum Nanoparticles and Graphitic Domains of Carbon

Ma, Jiwei, Habrioux, Aurélien, Morais, Cláudia, Lewera, Adam, Vogel, Walter, Verde-Gómez, Ysmael, Ramos-Sanchez, Guadalupe, Balbuena, Perla B., Alonso-Vante, Nicolas

Journal:

Year:

2013

Language:

english

File:

PDF, 3.89 MB

english, 2013