|
Articles in Press
1. Perla B.
Balbuena, Sergio R. Calvo, Rafael Callejas-Tovar, Zhihui Gu, Gustavo
Ramirez-Caballero, Pussana Hirunsit, and Yuguang Ma, “Challenges in the
design of active and durable alloy nanocatalysts for fuel cells,” In
“Advances in Electrocatalysis,” Modern Aspects of Electrochemistry, V. 48,
Eds. P. B. Balbuena and V. R. Subramanian, Springer Science, NY, in press.
2. Morgana A. Ribas, Ding Feng,
Perla B. Balbuena, and Boris I. Yakobson, “Nanotube Nucleation versus
Carbon-Catalyst Adhesion—Probed by MD,”J.
Chem. Phys., in press.
Published Articles
136.
Yuguang Ma and Perla B. Balbuena,
“Surface adsorption and stabilization effect of Iridium in Pt-based alloy
catalysts for PEM fuel cell cathodes,” ECS
Transactions, 25, 1, 1037-1044, (2009).
135. Pussana Hirunsit and Perla B. Balbuena, “Effects of
water and electric field on atomic oxygen adsorption on PtCo alloys,” Surf. Sci.,603, 3239-3248, (2009).
134. Gustavo E. Ramirez-Caballero, Perla B. Balbuena, Paula R.
Alonso, Pablo H. Gargano, and Gerardo H. Rubiolo “Carbon adsorption and
absorption in the (111) L12 Fe3Al surface,” J. Phys Chem. C., 113, 18321-18330,
(2009).
133.
Paula R. Alonso, Pablo H. Gargano, Gustavo E. Ramirez-Caballero, Perla B. Balbuena,
and Gerardo H. Rubiolo, “First principles calculation of L21 +A2
coherent equilibria in the Fe-Al-Ti system,” Physica B,404, 2845-2847, (2009).
132. Gustavo E. Ramirez-Caballero, Juan C.
Burgos, and Perla B. Balbuena, “Growth of carbon structures on stepped
(211) cobalt surfaces,” J. Phys.
Chem. C,113, 15658-15666, (2009).
131. Julibeth M. Martinez De La Hoz, Rafael
Callejas-Tovar and Perla B. Balbuena, “Size effect on the stability of
Cu-Ag nanoalloys,” Mol. Sim., 35,
785-794, (2009).
130. Diego A. Gómez-Gualdrón and Perla B.
Balbuena, “Growth of chiral single-walled carbon nanotubes in the presence
of a cobalt cluster,” Nanotechnology,
20, 215601, (2009), http://stacks.iop.org/0957-4484/20/215601
129. Gustavo Ramirez-Caballero and Perla B.
Balbuena, “Effect of confinement on oxygen adsorbed between Pt(111)
surfaces,” J. Phys. Chem. C, 113,
7851-7856, (2009) http://pubs.acs.org/articlesonrequest/AOR-nvAjyNFRQWMEYrQFbbKS
128. L. G. Scanlon, W. A. Feld, P. B.
Balbuena, G. Sandi, X. Duan, K. A. Underwood, N. Hunter, J. Mack, M. A.
Rottmayer, and M. Tsao, “Hydrogen storage based on physisorption,” J. Phys. Chem. B.,113, 4708-4717,
(2009).
127. Pussana Hirunsit and Perla B. Balbuena,
“Surface atomic distribution and water adsorption on PtCo alloys,” Surf. Sci., 603, 911-919, (2009).
126. Yuguang Ma and Perla B. Balbuena, “Surface
segregation in bimetallic Pt3M (M=Fe, Co, Ni) alloys with
adsorbed oxygen,” Surf. Sci.,
603, 349-353, (2009).
125. Diego A. Gómez-Gualdrón and Perla B.
Balbuena, “Effect of metal cluster-cap interactions on the catalyzed growth
of single-wall carbon nanotubes,” J.
Phys. Chem. C,113, 698-709, (2009).
124. P. B. Balbuena, Y. Wang, E. J. Lamas, S.
R. Calvo, L. A. Agapito, J. M. Seminario, “Reactivity of bimetallic
nanoclusters toward the oxygen reduction in acid medium.” In “Device
and Materials Modelling in PEM Fuel Cells”, S. J. Paddison , K. S. Promislow,
Editor, Topics in Applied Physics, Vol. 113, pp. 509-532, Springer, (2009).
http://www.springer.com/engineering/power+engineering/book/978-0-387-78690-2
123. Yuguang Ma and Perla B. Balbuena,
“Kinetic model of surface segregation in Pt-based alloys,” J. Chem. Theory and Comp., 4,
1991-1995, (2008).
122. Kevin Lamonte, Diego A. Gómez Gualdrón,
Fredy A. Cabrales-Navarro, Lawrence G. Scanlon, Giselle Sandi, William
Feld, and Perla B. Balbuena, “Molecular dynamics simulations of H2
adsorption in tetramethyl ammonium lithium phthalocyanine crystalline
structures,” J. Phys. Chem. B,112, 15775-15782, (2008).
121. Diego A. Gómez-Gualdrón and Perla B.
Balbuena, “The role of cap chirality on the mechanism of growth of
single-wall carbon nanotubes,” Nanotechnology,
19, 485604 (2008). Highlighted article: http://nanotechweb.org/cws/article/lab/36963
120. Rafael Callejas-Tovar
and Perla B. Balbuena, “Oxygen adsorption and surface segregation in (211)
surfaces of Pt(shell)/M(core) and Pt3M (M=Co, Ir) alloys,” Surf.
Science, 602, 3531-3539, (2008).
119. Perla B. Balbuena, Wendy Blocker, Rachel
M. Dudek, Fredy A. Cabrales Navarro, and Pussana Hirunsit, “Vibrational
spectra of anhydrous and monohydrated caffeine and theophylline molecules
and crystals,” J. Phys. Chem
A, 112, 10210-10219, (2008).
118. Yuguang Ma and P. B. Balbuena, “Surface
properties and dissolution trends of Pt3M alloys in the presence of
adsorbates,” J. Phys. Chem. C, 112, 14520-14528, (2008).
117. Jin Zhao and P. B. Balbuena, “Effect of nanotube
cap on the aromaticity of single-wall carbon nanotubes,” J. Phys. Chem.
C, 112, 13175-13180, (2008).
116. P. Hirunsit and P. B. Balbuena, “Addition
reactions of alkyl and carboxyl radicals to vinylidene fluoride,”J.
Phys. Chem. A, 112, 4483-4489, (2008).
115. G. E. Ramirez-Caballero and P. B.
Balbuena, “Surface segregation of core atoms in core-shell structures,” Chem.
Phys. Lett., 456, 64-67, (2008).
114. F. Tarazona-Vasquez and P. B. Balbuena,
“Pt(II) uptake by dendrimer outer pockets: 2. Solvent-mediated
complexation,” J. Phys. Chem. B., 112, 4182-4193, (2008).
113. F. Tarazona-Vasquez and P. B. Balbuena,
“Pt(II) uptake by dendrimer outer pockets: 1. Solventless ligand exchange
reaction,” J. Phys. Chem. B., 112, 4172-4181, (2008).
112. Z. Gu and P. B.
Balbuena, “Atomic oxygen absorption into Pt-based alloy subsurfaces,” J.
Phys. Chem. C, 112, 5057-5065, (2008).
111. J. Zhao and P. B.
Balbuena, “Effect of nanotube length on the aromaticity of single-wall
carbon nanotubes,” J. Phys. Chem. C, 112, 3482-3488, (2008).
110. Y. Ma and P. B.
Balbuena, “Pt-surface segregation in bimetallic Pt3M alloys: A
density functional theory study,” Surf. Sci., 602, 107-113, (2008).
109. Z. Gu and P. B. Balbuena, “Chemical
environment effects on the atomic oxygen absorption into Pt(111)
subsurfaces,” J. Phys. Chem C, 111, 17388-17396, (2007).
108. Santiago
Aparicio-Martinez and Perla B. Balbuena, “On the properties of Aqueous
Amide Solutions through Classical Molecular Dynamics Simulations ,” Mol.
Sim., 33, 925-938, (2007).
107. Sergio R Calvo and Perla B. Balbuena,
“Theoretical analysis of reactivity on Pt(111) and Pt-Pd(111) alloys,”
Surf. Sci.,601, 4786-4792, (2007).
106. P. Hirunsit and P. B. Balbuena, “Effects
of confinement on small water clusters structure and proton transfer,” J.
Phys. Chem A, 111, 10722-10731, (2007).
105. Diego A. Gómez Gualdrón and Perla B.
Balbuena, “Classical Molecular Dynamics of
Clathrate- Methane-Water-Kinetic Inhibitor Composite Systems,” J.
Phys. Chem. C, 111, 15554-15564, (2007).
104. Y. Ma and P. B. Balbuena, “OOH
dissociation on Pt clusters,” Chem. Phys. Lett., 447,289-294, (2007).
103. Y. Ma and P. B. Balbuena, "Density
Functional Theory Approach for Improving the Catalytic Activity of a
Biomimetic Model based on the Fe-Only Hydrogenase Active Site,” J.
Electroanal. Chem., 607, 3-9 (2007).
102. Zhihui Gu
and Perla B. Balbuena, “Absorption of atomic oxygen into subsurfaces of
Pt(100) and Pt(111): Density functional theory study,” J. Phys. Chem. C.,
111, 9877-9883, (2007).
101. A.
Martinez-Limia, J. Zhao, and P. B. Balbuena, “Molecular dynamics study of
the initial stages of catalyzed single-wall carbon nanotubes growth: Force
field development ,”J. Mol. Modeling, 13, 595-600 (2007).
100. Yuguang
Ma and Perla B. Balbuena, “Designing Oxygen Reduction Catalysts: Insights
from Metalloenzymes,” Chem. Phys. Lett., 440, 130-133, (2007).
99. Yuguang
Ma and Perla B. Balbuena, “Catalytic Activity Tuning of a Biomimetic HO-FeV=O
Oxidant for Methane Hydroxylation by Substituents on Aromatic Rings: A
Theoretical Study,” J. Phys. Chem. B., 111, 2711-2718,
(2007).
98. F.
Tarazona-Vasquez and P. B. Balbuena, “Dendrimer-Tetrachloroplatinate
Precursor Interactions. 2. Non Covalent
Binding in PAMAM Outer Pockets,” J. Phys. Chem. A, 111, 945-953, (2007).
97. F.
Tarazona-Vasquez and P. B. Balbuena, “Dendrimer-Tetrachloroplatinate
Precursor Interactions. 1. Hydration of
Pt(II) Species in PAMAM Outer Pockets,” J. Phys. Chem. A, 111,
932-944, (2007).
96. P. Hirunsit and P. B. Balbuena, "The
effects of confinement on water structure and dynamics: A molecular
simulation study,” J. Phys. Chem. C, 111, 1709-1715, (2007).
95. Diego A. Gomez Gualdron, Santiago
Aparicio-Martinez, and Perla B. Balbuena, “Computational studies of
structure and dynamics of clathrate inhibitor monomers in solution,” Ind.
and Eng. Chem. Res., 46, 131-142, (2007).
94. S. R.
Calvo and P. B. Balbuena, "Density functional theory analysis of
reactivity of PtxPdy alloy clusters,” Surf. Sci.,
601, 165-171, (2007).
93. Y. Zhang, L. G. Scanlon, M. A.
Rottmayer, and P. B. Balbuena, "Computational investigation of
adsorption of molecular hydrogen on lithium-doped corannulene ,” J.
Phys. Chem. B, 110, 22532-22541, (2006).
92. L. R. Saenz, P. B. Balbuena, and J. M.
Seminario, "Platinum testbeds: Interaction with oxygen,” J. Phys.
Chem., 110, 11968-11974, (2006).
91. E. J. Lamas and P. B. Balbuena "Oxygen
Reduction on Pd0.75Co0.25 (111) and Pt0.75Co0.25
(111) Surfaces: an Ab Initio Comparative Study,” J. Chem. Theory
and Comp., 2, 1388-1394, (2006).
90. P. B. Balbuena, S. R. Calvo, E. J. Lamas,
P. F. Salazar, and J. M. Seminario, "Adsorption and dissociation of H2O2
on Pt and Pt alloy clusters and surfaces,” J. Phys. Chem. B, 110,
17452-17459, (2006).
89. Z. Gu and P. B. Balbuena "Dissolution of
oxygen reduction electrocatalysts in acidic environment: Density functional
theory study,” J. Phys. Chem. A, 110, 9783-9787, (2006).
88. E. J. Lamas and P. B. Balbuena "
Molecular Dynamics Studies of a Model Polymer-Catalyst-Carbon Interface,” Electrochim.
Acta, 51, 5904-5911, (2006).
87. S. Aparicio-Martinez, K. R. Hall, and P. B.
Balbuena " Theoretical Study on the Properties of Linear and Cyclic
Amides in Gas Phase and Water Solution,” J. Phys. Chem. A, 110,
9183-9193, (2006).
86. Gustavo E. Ramirez Caballero and Perla B.
Balbuena " Surface segregation phenomena in Pt-Pd nanoparticles:
Dependence on nanocluster size,” Molecular Simulation, 32, 297-303, (2006).
85. L. G. Scanlon, P. B. Balbuena, Y. Zhang, G.
Sandi, C. K. Back, W. A. Feld, J. Mack, M. A. Rottmayer, and J. L.
Riepenhoff " Investigation of corannulene for molecular hydrogen
storage via computational chemistry and experimentation,” J. Phys. Chem.
B, 110, 7688-7694, (2006).
84. L. Yan, P.
B. Balbuena, and J. M. Seminario " Perfluorobutane Sulfonic Acid
Hydration and Interactions with O2 Adsorbed on Pt3,” J.
Phys. Chem. A., 110, 4574-4581, (2006).
83. Perla B. Balbuena, Jin Zhao, Shiping Huang,
Yixuan Wang, Nataphan Sakulchaicharoen, and Daniel E. Resasco, "Role
of the catalyst in the growth of single-wall carbon nanotubes,” J. of Nanoscience and Nanotechnology, 6, 1247-1258, (2006).JNN-cover
page.pdf
82. J. Zhao and P. B. Balbuena "
Structural and reactivity properties of finite length cap-ended single-wall
carbon nanotubes,” J. Phys. Chem. A.,
110, 2771-2775, (2006).
81. Z. Gu, Y. Wang, and P. B. Balbuena, "
Does the decomposition of peroxydicarbonates and diacyl peroxides proceed
in a stepwise or concerted pathway?,” J.
Phys. Chem. A., 110, 2448-2454, (2006).
80. Y. Wang
and P. B. Balbuena, "Design of Oxygen Reduction Bimetallic Catalysts:
Ab initio-Derived Thermodynamic Guidelines,” J. Phys. Chem. B., 109, 18902-18906, (2005), http://pubs.acs.org/cgi-bin/download.pl?jp0543779/s63o
79. J. M.
Seminario, L. A. Agapito, L. Yan, and P. B. Balbuena, "Density
Functional Theory Study of Adsorption of OOH on Pt-Based Bimetallic
Clusters Alloyed with Cr, Co, and Ni,” Chem.
Phys. Lett., 410, 275-281, (2005).
78. Y. Wang
and P. B. Balbuena, "Potential Energy Surface Profile of the Oxygen Reduction
Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2,”
J. Chem. Theory and Comp.,1,
935-943, (2005), http://pubs.acs.org/cgi-bin/download.pl?ct0500794/x5Pm
77. F.
Tarazona-Vasquez and P. B. Balbuena, “Complexation of Cu(II) ions with the
Lowest Generation Poly(amidoamine)-OH Dendrimers: A Molecular Simulation
Study,” J. Phys. Chem. B, 109,
12480-12490, (2005), http://pubs.acs.org/cgi-bin/download.pl?jp051469p/p8La
76. Y. Zhang,
Y. Wang, L. G. Scanlon, and P. B. Balbuena, "Ab initio and classical
molecular dynamics studies of the dilithium phthalocyanine/pyrite
interfacial structure,” J.
Electrochem. Soc., 152, 10, A1955-A1962, (2005).
75. J. Zhao,
A. Martinez-Limia, and P. B. Balbuena, "Understanding catalysed growth
of single-wall carbon nanotubes,” Nanotechnology,
16, S575-S581, (2005).
74. Z. Gu and
P. B. Balbuena, "Structural characterization of Pt nanoclusters
deposited on graphite: Effects of substrate and surrounding medium,” Cat. Today, 105, 152-161 (2005).
73. S. R.
Calvo and P. B. Balbuena, "Molecular dynamics studies of phonon
spectra in mono- and bimetallic nanoclusters,” Surf. Sci, 581, 213-224, (2005).
72. Y. Wang
and P. B. Balbuena, "Ab initio Molecular Dynamics Simulations of the
Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated
Hydronium (H3O)+(H2O)2: Direct
or Series Pathway?,” J. Phys.Chem B, 109,
14896-14907, (2005), http://pubs.acs.org/cgi-bin/download.pl?jp050241z/K23H
71. P. B.
Balbuena, E. J. Lamas, and Y. Wang "Molecular modeling studies of
polymer electrolytes for power sources,” Electrochimica Acta, 50, 3788-3795 (2005).
70. Y. Wang
and P. B. Balbuena, "Theoretical studies on co-solvation of Li-ion and
solvent reductive decomposition in binary mixtures of aliphatic
carbonates,” Int. J. Quantum Chem.
102, 724-733, (2005).
69. S. Calvo, D.
S. Mainardi, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena, “Test of a
Mechanism for O2 Electroreduction on Pt(111) via Dynamic Monte
Carlo Simulations.” In “Power Sources Modeling”, R. G.
Jungst, J. W. Weidner, B. W. Liaw, and K. Nechev , Eds., Pennington, NJ, p.
238, (2005).
68. Y. Wang
and P. B. Balbuena, "Combined ab initio quantum mechanics and
classical molecular dynamics studies of polymer electrolytes: Competitive
solvation of Li+ and LiCF3SO3,” J. Phys. Chem. B, 108, 15694-15702, (2004), http://pubs.acs.org/cgi-bin/download.pl?jp047782t/44Mu
67. S. R.
Calvo, R. J. LeBlanc, C. T. Williams, and P. B. Balbuena,
"Molecular dynamics simulations of cinchonidine-modified platinum in
ethanol: Comparisons with surface studies,” Surf. Sci., 563,
57-73, (2004).
66. P. B.
Balbuena, D. Altomare, N. Vadlamani, S. Bingi, L. A. Agapito, and J. M.
Seminario, "Adsorption of O, OH, and H2O on Pt-based
bimetallic clusters alloyed with Co, Cr, and Ni,” J. Phys. Chem. A, 108, 6378, (2004), http://pubs.acs.org/cgi-bin/download.pl?jp0489572/v4rn
65. F. Tarazona-Vasquez
and P. B. Balbuena, “Complexation of the Lowest Generation
Poly(amidoamine)-NH2 Dendrimers with Metal Ions, Metal Atoms,
and Cu(II)-Hydrates: An ab Initio Study,” J. Phys. Chem. B, 108, 15982-15991,
(2004), http://pubs.acs.org/cgi-bin/download.pl?jp049324q/v6LS
64. F.
Tarazona-Vasquez and P. B. Balbuena, “Ab Initio Study of the Lowest Energy
Conformers and IR spectra of Poly(amidoamine)-G0 Dendrimers,” J.
Phys. Chem. B, 108, 15992-16001, (2004), http://pubs.acs.org/cgi-bin/download.pl?jp049325i/L7bY
63. Y. Wang
and P. B. Balbuena, “Roles of proton and electric field in the
electroreduction of O2 on Pt(111) surfaces: Results of an ab
initio molecular dynamics study ,” J.
Phys. Chem. B, 108, 4376-4384, (2004), http://pubs.acs.org/cgi-bin/download.pl?jp037323c/z2yq
62. Y. Zhang,
P. R. Alonso, A. Martinez-Limia, L. G. Scanlon, and P. B. Balbuena, “Crystalline structure and Lithium-Ion
Channel Formation in Self-Assembled Di-lithium Phtalocyanine: Theory and
Experiments,” J. Phys. Chem. B., 108, 4659-4668,
(2004), http://pubs.acs.org/cgi-bin/download.pl?jp037322k/C4To
61. L. G.
Scanlon, L. R. Lucente, W. A. Feld, G. Sandi, P. B. Balbuena, P. R. Alonso,
and A. Turner, “Composite cathode
with Li2Pc,” J.
Electrochem. Soc., 151, A1338, (2004).
60. Y. Wang and
P. B. Balbuena, “Theoretical Studies on the Structure, Association, and
Solvation: Implication to SEI Layer Phenomena.” In “Lithium-Ion Batteries:
Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds.,
Imperial College Press, London, 2004, p.365.
59. Y. Wang and
P. B. Balbuena, “Theoretical Insights into the SEI Components and Formation
Mechanism: Density Functional Theory Studies.” In “Lithium-Ion Batteries:
Solid-Electrolyte Interphase”, P. B. Balbuena and Y. Wang, Eds.,
Imperial College Press, London, 2004, p. 227.
58. H. Ploehn,
P. Ramadass, R. E. White, D. Altomare, and P. B. Balbuena, “Continuum and
Statistical Mechanics-Based Models for Solid Electrolyte Interfaces in
Lithium-Ion Batteries.” In “Lithium-Ion Batteries: Solid-Electrolyte
Interphase”, P. B. Balbuena and Y. Wang, Eds., Imperial College Press,
London, 2004, p.276.
57. D. S.
Mainardi and P. B. Balbuena, "Hydrogen and Oxygen Adsorption on Rhn
(n =1-6) Clusters” J. Phys. Chem. A., 107, 10370-10380, (2003), http://pubs.acs.org/cgi-bin/download.pl?jp036093z/56ET
56. Z. Gu, G.
Sandi, and P. B. Balbuena, "Molecular dynamics characterization of
polymer confinement in nanocomposite catalytic membranes,” J. New Mat. Electrochem. Sys., 7, 7-12, (2004).
55. D. S.
Mainardi, S. Calvo, A. P. J. Jansen, J. J. Lukkien, and P. B. Balbuena,
"Dynamic Monte Carlo Simulations of O2 Adsorption and
Reaction on Pt (111),” Chem. Phys.
Lett., 382, 553-560, (2003).
54. P. B.
Balbuena, D. Altomare, L. A. Agapito, and J. M. Seminario,
"Theoretical analysis of oxygen adsorption on Pt-based clusters
alloyed with Co, Ni, or Cr embedded in a Pt matrix,” J. Phys. Chem. B, 107,
13671-13680, (2003), http://pubs.acs.org/cgi-bin/download.pl?jp035729j/B5Ss
53. E. J.
Lamas and P. B. Balbuena, "Adsorbate effects on structure and shape of
supported nanoclusters: A molecular dynamics study,” J. Phys. Chem. B, 107,
11682-11689, (2003), http://pubs.acs.org/cgi-bin/download.pl?jp034233z/u2xx
52.
S-P. Huang, D. S. Mainardi,
and P. B. Balbuena, "Structure and dynamics of
graphite-supported nanoclusters,” Surf. Sci., 545, 163-179, (2003).
51. Y. Wang
and P. B. Balbuena, "Adsorption and 2-Dimensional Association of
Lithium Alkyl Dicarbonates on the Graphite Surface through O-···Li+····p
(arene) Interactions,” J. Phys. Chem.
B, 107, 5503-5510, (2003),
http://pubs.acs.org/cgi-bin/download.pl?jp027251+/L5Uv
50. T. Li and
P. B. Balbuena, "Oxygen Reduction on a Platinum Cluster,” Chem. Phys. Lett., 367, 439-447,
(2003).
49. Y. Wang
and P. B. Balbuena, "Association of Lithium Alkyl Dicarbonates through
O..Li..O Interactions,” J. Phys.
Chem. A, 106, 9582-9594, (2002), http://pubs.acs.org/cgi-bin/download.pl?jp026329j/x4op
48. S-P. Huang
and P. B. Balbuena, "Melting of bimetallic Cu-Ni nanoclusters,” J. Phys. Chem. B, 106, 7225-7336,
(2002), http://pubs.acs.org/cgi-bin/download.pl?jp0204206/A5Ds
47. Y. Wang
and P. B. Balbuena, "Theoretical insights into the reductive
decompositions of propylene carbonate and vinylene carbonate: Density
functional theory studies,” J. Phys.
Chem. B, 106, 4486-4495, (2002),
http://pubs.acs.org/cgi-bin/download.pl?jp014371t/S6zr
46. Y. Wang,
S. Nakamura, K. Tasaki, and P. B. Balbuena, "Theoretical studies to
understand surface chemistry on carbon anodes for lithium-ion batteries:
How does vinylene carbonate play its role as an electrolyte additive?,” J. Am. Chem. Soc., 124, 4408-4421,
(2002), http://pubs.acs.org/cgi-bin/download.pl?ja0164529/v65T
45. S-P. Huang
and P. B. Balbuena, "Platinum nanoclusters on graphite substrates: A
molecular dynamics study,” Mol. Phys.,
100, 2165-2174, (2002).
44. Y. Wang
and P. B. Balbuena, "Associations of alkyl carbonates: Intermolecular
CH…O interactions,” J. Phys.
Chem. A, 105, 9972-9982, (2001), http://pubs.acs.org/cgi-bin/download.pl?jp0126614/t7tk
43. Y. Wang,
S. Nakamura, M. Ue, and P. B. Balbuena, "Theoretical studies to
understand surface chemistry on carbon anodes for lithium-ion batteries:
Reduction mechanisms of ethylene carbonate,” J. Am. Chem. Soc., 123, 11708-11718, (2001).
42. T. Li, A.
Wlaschin, and P. B. Balbuena, "Theoretical studies of proton transfer
in water and model polymer electrolyte systems," Ind. and Eng. Chem. Res., 40, 4789-4800,
(2001), http://pubs.acs.org/cgi-bin/download.pl?ie010467y/r4se
41. T. Li and
P. B. Balbuena, "Computational studies of the interactions of oxygen
with platinum clusters," J.
Phys. Chem. B., 105, 9943-9952,
(2001), http://pubs.acs.org/cgi-bin/download.pl?jp0118219/376J
40. D. S.
Mainardi and P. B. Balbuena, "Surface segregation in bimetallic
nanoclusters: Geometric and thermodynamic effects," Int. J. of Quantum Chem., 85,
580-591 (2001).
39. P.A. Derosa, J. M. Seminario, and P. B.
Balbuena, "Properties of Small Bimetallic Ni-Cu Clusters," J. Phys. Chem. A, 105, 7917-7925
(2001).
38. D. S.
Mainardi and P. B. Balbuena, "Monte Carlo Simulations of Cu-Ni
Nanoclusters: Surface Segregation Studies," Langmuir, 17, 2047-2050, (2001), http://pubs.acs.org/cgi-bin/download.pl?la0014306/A87d
37. A. Marquez
and P. B. Balbuena, "Molecular Dynamics study of graphite/electrolyte
interfaces," J. Electrochem.
Soc., 148, A624-A635, (2001).
36. T. Li and
P. B. Balbuena, “Theoretical studies of the reduction of ethylene
carbonate,” Chem. Phys. Lett,, 317, 422-430, (2000).
35. L. A. F.
Coelho, A. Marchut, J. V. de Oliveira, and P. B. Balbuena, “Theoretical
studies of energetics and diffusion of aromatic compounds in supercritical
carbon dioxide,” Ind. and Eng. Chem. Res.,39, 227-235, (2000), http://pubs.acs.org/cgi-bin/download.pl?ie990266i/o2Et
34. P. A.
Derosa and P. B. Balbuena, “A lattice-gas model study of lithium
intercalation in graphite,” J.
Electrochem. Soc., 146,
3630-3638, (1999).
33. H. Pan, J.
A. Ritter and P. B. Balbuena, “Binary isosteric heats of adsorption
predicted from density functional theory,” Langmuir, 15,
4570-4578, (1999), http://pubs.acs.org/cgi-bin/download.pl?la981511q/N4GX
32. T. Li and
P. B. Balbuena, “Theoretical studies of lithium perchlorate in ethylene
carbonate, propylene carbonate, and their mixtures,” J. Electrochem. Soc., 146, 3613-3622, (1999)
31. P. B. Balbuena,
P. A. Derosa and J. M. Seminario, “Density Functional Theory of Copper
Clusters,” J. Phys. Chem B, 103, 2830-2840, (1999), http://pubs.acs.org/cgi-bin/download.pl?jp982775o/e75v
30. P. B.
Balbuena L. Wang, T. Li and P. A. Derosa, " Ab initio and molecular
dynamics studies of cation-water interactions," in Molecular dynamics: from classical to
quantum methods, Vol. 7, Theoretical and Computational Chemistry Book
Series, Eds. P. B. Balbuena and J. M. Seminario, Elsevier Science
Publishers, p. 431-469, (1999).
29. H. Pan, J.
A. Ritter and P. B. Balbuena, “Examination of the approximations used in
determining the isosteric heat of adsorption from the Clausius-Clapeyron
equation,” Langmuir, 14, 6323-6327, (1998), http://pubs.acs.org/cgi-bin/download.pl?la9803373/J4oo
28. A. Marquez, A. Vargas and P. B. Balbuena,
“Computational studies of lithium intercalation in model graphite in the
presence of tetrahydrofuran,” J.
Electrochem. Soc., 145,
3328-3334, (1998).
27. H. Pan, J.
A. Ritter and P. B. Balbuena ,"Isosteric Heats of Adsorption on Carbon
Predicted by Density Functional Theory,”Ind.
and Eng. Chem. Res.., 37,1159-1166, (1998), http://pubs.acs.org/cgi-bin/download.pl?ie9705867/V2qB
26. P. B.
Balbuena, K. P. Johnston, P. J. Rossky and Jin-Kee Hyun," Aqueous Ion
Transport Properties and Water Reorientation Dynamics from Ambient to
Supercritical Conditions," J.
Phys. Chem B, 102, 3806-3814,
(1998).
25. L. W.
Flanagin, P. B. Balbuena, K.P. Johnston and P. J. Rossky," Ion Solvation
in Supercritical Water Based on an Adsorption Analogy," J. Phys. Chem B, 101, 7998-8005,
(1997).
24. G. E.
Bennett, P. B. Balbuena, K.P. Johnston and P. J. Rossky," Continuum
Electrostatic Model for Ion Solvation and Relative Acidity of HCl in Supercritical
Water," J. Am. Chem. Soc., 118, 6746-6752, (1996).
23. P. B.
Balbuena, K. P. Johnston and P. J. Rossky, "Molecular Dynamics
Simulation of Electrolyte Solutions in Ambient and Supercritical Water: I.
Ion Solvation," J. Phys. Chem,
100, 2706, (1996).
22. P. B.
Balbuena, K. P. Johnston and P. J. Rossky, "Molecular Dynamics
Simulation of Electrolyte Solutions in Ambient and Supercritical Water: II.
Relative Acidity of HCl.," J.
Phys. Chem., 100, 2716-2722,
(1996).
21. P. B.
Balbuena and J. M. Seminario, " DFT study of Nickel: towards the MD
simulation of the nickel-water interface," in Recent Developments and Applications of Density Functional Theory, Vol.
4, Theoretical and Computational Chemistry Book Series, Ed. J. M.
Seminario, Elsevier Science Publishers, p. 649-677, (1996).
20. L. W.
Flanagin, P. B. Balbuena, K. P. Johnston and P. J. Rossky,
"Temperature and density effects on an SN2 reaction in
supercritical water," J. Phys.
Chem., 99, 5196-205, (1995).
19. P. B. Balbuena,
K. P. Johnston and P. J. Rossky, "Computer simulation of an SN2
reaction in supercritical water," J.
Phys. Chem., 99, 1554-65, (1995).
18. K. P.
Johnston, P. B. Balbuena, T. Xiang and P. J. Rossky, "Simulation and spectroscopy of
solvation in water from ambient to supercritical conditions," in Innovations in Supercritical Fluids,
Eds. K. W. Hutchenson and N. R. Foster, ACS Symposium Series, No. 608,
Chapter 5, Chapter 5, 77-92, (1995).
17. P. B. Balbuena,
L. W. Flanagin, K. P. Johnston and P. J. Rossky, "Solvation of species
of varying polarity in supercritical water: a computer simulation
study," in Physical chemistry of
aqueous solutions (Proceedings of the 12th Int. Conf. on the Properties of
Water and Steam) Eds. H. J. White Jr., J. V. Sengers, D. B. Neumann and J. C.
Bellows, Beggell House, NY, 595-601, (1995).
16. P. B.
Balbuena and J. M. Seminario, "Density Functional Theory: further
applications," in Density
Functional Theory: a tool for chemistry, Eds. J.M. Seminario and
P.Politzer, Elsevier Science Publishers, 383-401, (1995).
15. P. B.
Balbuena, K. P. Johnston and P. J. Rossky , "Molecular Simulation of a
Chemical Reaction in Supercritical Water," J. Am. Chem. Soc., 116,
2689-90, (1994).
14. P. B.
Balbuena, K. E. Gubbins , S. Jiang and S. Sowers, "The role of
molecular modeling in adsorption : design of adsorbents for trace
removal," Adsorption News,
Vol. 4, No. 2, 1994, 6-7.
13. S. Jiang,
P. B. Balbuena and K. E. Gubbins, "Theory of adsorption of trace components," J. Phys. Chem., 98, 2403-11, (1994).
12. P. B.
Balbuena and K. E. Gubbins, "The effect of pore geometry on adsorption
behavior," in : Studies in
surface science and catalysis, Vol. 87: Characterization of Porous Solids III, Eds. J. Rouquerol, F. Rodriguez-Reinoso,
K. S.W. Sing and K. K. Unger, Elsevier, p.41-50, (1994).
11. P. B.
Balbuena, E. A. Campanella and L. M. Gribaudo, "Correlation of
solubilities of caffeine in supercritical solvents using a lattice model,"
J. Chem. Eng. Japan, 26, 323-5,
(1993).
10. P. B.
Balbuena, D. Berry and K. E. Gubbins, "Solvation pressures for simple
fluids in micropores," J. Phys.
Chem., 97, 937-43, (1993).
9. P. B.
Balbuena and K. E. Gubbins, "Theoretical interpretation of adsorption
behavior for simple fluids in slit pores," Langmuir, 9, 1801-14,
(1993).
8. P. B.
Balbuena, C. Lastoskie, K. E. Gubbins and N. Quirke," Theoretical
interpretation and classification of adsorption isotherms for simple
fluids," in : Fundamentals of
Adsorption. Published by
Kodansha, Tokyo, Japan, Editor: M. Suzuki, p.27-34, (1993).
7. S. Jiang, C.
Rhykerd, P. Balbuena, L. Pozhar and K. E. Gubbins,"Adsorption and
diffusion of methane in carbon pores at low temperatures," in :Fundamentals of Adsorption.
Published by Kodansha, Tokyo, Japan, Editor: M. Suzuki, p. 301-8, (1993).
6. P. B.
Balbuena, B. Ginzberg and D. Kurlat, "Correlation of experimental
phase equilibria in a 5-component microemulsion system with a
phenomenological model," Phys.
Chem. Liq, 24, 193-8, (1992).
5. P. B.
Balbuena and K. E. Gubbins, "Classification of adsorption behavior:
simple fluids in pores of slit-shaped geometry," Fluid Phase Equilibria, 76,
21-35, (1992).
4. P. B.
Balbuena, E. A. Campanella and L. M. Gribaudo,"Supercritical Phase
Behavior: Description of the solubility of binary solid mixtures with a
lattice gas model," Fluid Phase
Equil., 62, 225-38, (1991).
3. P. B.
Balbuena and K. A. Dawson, "Extended Ising model,"Phys. Rev. B, 38, 11432-43, (1988).
2. P B.
Balbuena and D. A. McQuarrie,"Second virial coefficients of molecules
absorbed in spherical cavities and slit-like micropores," J. Phys. Chem., 92, 4165-71, (1988).
1. P. B.
Balbuena, C. Borzi and B. Widom, "Phase equilibria in a model microemulsion,"
Physica A, 138, 55-75, (1986).
Technical Reviews
P. B. Balbuena, "An eye for the abstract," Science, 286, 430-432, 1999.
Edited Books
P. B. Balbuena and J. M. Seminario, Eds., Nanomaterials:
Design and Simulation, Theoretical and Computational Chemistry Series,
Vol. 18, Elsevier Science Publishers, 2006, http://www.elsevier.com/wps/find/bookdescription.cws_home/709940/description#description
P. B. Balbuena and Y. Wang, Eds., Lithium-Ion Batteries: Solid-Electrolyte
Interphase, Imperial College Press, http://www.wspc.com/books/chemistry/p291.html, 2004.
P. B. Balbuena and J. M. Seminario, Eds., Molecular dynamics: From classical to
quantum methods, Theoretical and Computational Chemistry Series, Volume
7, Elsevier Science Publishers, 1999.
|
