PUBLICATIONS AND PATENTS:

Peer Reviewed Journal Articles: (# indicates corresponding author)

2017

- Updated as of February 2017

176.B. Lee, H. Stowe, K.H. Lee, N.H. Hur, S.-J. Hwang, E. Paek, and G.S. Hwang, “Understanding CO2 Capture Mechanisms in Aqueous Hydrazine via Combined NMR and First-Principles Studies,” submitted (2017).

175.M. Wang, G. Hartmann, Z. Wu, L. Scarabelli, B. Bangalore Rajeeva, L. Liz-Marzán, G.S. Hwang, and Y. Zheng, “Controlling Plasmon-Enhanced Fluorescence via Intersystem Crossing in Photoswitchable Molecules,” submitted (2017).

174.H. Stowe and G.S. Hwang, “Fundamental Understanding of CO2 Capture and Regeneration in Aqueous Amines from First-Principles Studies: Recent Progress and Remaining Challenges,” submitted (2017).

173.D.E. Bost, H.-W. Kim, C.-Y. Chou, G.S. Hwang, and J.G. Ekerdt, “First-principles predictions of amorphous ruthenium-phosphorus and ruthenium-boron glassy structures and chemical vapor deposition of thin amorphous ruthenium-boron alloy films,” Thin Solid Films 622, 56-64 (2017). [PDF]

 

2016

172.A.J. Pak, and G.S. Hwang#, “Molecular Insights into the Complex Relationship between Capacitance and Pore Morphology in Nanoporous Carbon-based Supercapacitors,” ACS Appl. Mater. Interfaces 8, 34659-34667 (2016). [PDF]

171.W. Wei, L. Chang, K. Sun, A.J. Pak, E. Paek, G.S. Hwang, and Y.H. Hu, “The Bright Future for Electrode Materials of Energy Devices: Highly Conductive Porous Na-Embedded Carbon,” Nano Lett. 16, 8029-8033 (2016). [PDF]

170.A.J. Pak, and G.S. Hwang#, “Charging Rate Dependence of Ion Migration and Stagnation in Ionic Liquid-filled Carbon Nanopores,” J. Phys. Chem. C 120, 24560-24567 (2016). [PDF]

169.M.J Boyer, L. Vilciauskas, and G.S. Hwang#, “Structure and Li+ Ion Transport in a Mixed Carbonate/LiPF6 Electrolyte near Graphite Electrode Surfaces: A Molecular Dynamics Study,” Phys. Chem. Chem. Phys. 18, 27868-27876 (2016). [PDF]

168.A.J. Pak and G.S. Hwang#, “Theoretical Analysis of Thermal Transport in Graphene Supported on Hexagonal Boron Nitride: The Importance of Strong Adhesion due to pi-bond Polarization,” Phys. Rev. Applied 6, 034015/1-9(2016). [PDF]

167.M. Boyer and G.S. Hwang#, “Recent Progress in First-Principles Simulations of Anode Materials and Interfaces for Lithium Ion Batteries,” Curr. Opin. Chem. Eng. 13, 75-81 (2016). [PDF]

166.H. Stowe, E. Paek, and G.S. Hwang#, “First-principles assessment of CO2 capture mechanisms in aqueous piperazine solution,” Phys. Chem. Chem. Phys. 18, 25296-25307 (2016). [PDF]

165.Y.J. Lee, A.J. Pak, and G.S. Hwang#, “What is the Thermal Conductivity Limit of Silicon Germanium Alloys,” Phys. Chem. Chem. Phys. 18, 19544-19548 (2016). [PDF]

164.A.J. Pak and G.S. Hwang#, “On the Importance of Regulating Hydroxyl Coverage on the Basal Plane of Graphene Oxide for Supercapacitors,” ChemElectroChem 3, 741-748 (2016). [PDF]

163.G. Zhou, E. Paek, G.S. Hwang, and A. Manthiram, “High-Performance Lithium-Sulfur Batteries with a Self-Supported, 3-D Li2S-Doped Graphene Aerogel Cathodes,” Adv. Energy Mater. 6, 1501355 (2016). [PDF]

162.H.-C. Ham, G.S. Hwang#, J. Han, S.-P. Yoon, S. W. Nam, and T. H. Lim, “Importance of Pd Monomer Pairs in Enhancing the Oxygen Reduction Reaction Activity of the AuPd(100) Surface: A First Principles Study,” Catal. Today 263, 11-15 (2016).

 

2015

161.H. Stowe, L. Vilciauskas, E. Paek, and G.S. Hwang#, “On the origin of preferred bicarbonate production from CO2 capture in aqueous 2-amino-2-methyl-1-propanol (AMP),” Phys. Chem. Chem. Phys. 17, 29184-29192 (2015). [PDF]

160.D. Wu, A.J. Pak, Y. Liu, Y. Zhou, X. Wu, Y. Zhu, M. Lin, Y. Han, Y. Ren, H. Peng, Y.-H. Tsai, G.S. Hwang, and K. Lai, “Thickness-dependent Dielectric Constant of of Few-layer In2Se3 Nano-flakes,” Nano Lett. 15, 8136-8140 (2015). [PDF]

159.C.-Y. Chou, J.-H. Seo, Y.-H. Tsai, J.-P. Ahn, E. Paek, M.-H. Cho, I.-S. Choi#, and G.S. Hwang#, “Anomalous Stagewise Lithiation of Gold-Coated Silicon Nanowires: A Combined In-Situ Characterization and First-Principles Study,” ACS Appl. Mater. Interfaces 7, 16976-16983 (2015). [PDF]

158.Y.J. Lee, A.J. Pak, E. Paek, and G.S. Hwang#, “Principal Role of Contact Force Distribution in Determining the Thermal Conductivity of Supported Graphene,” Phys. Rev. Applied 4, 014006/1-6(2015). [PDF]

157.G. Zhou, E. Paek, G.S. Hwang, and A. Manthiram, “Long-life Li/polysulphide batteries with high sulphur loading enabled by lightweight three-dimensional nitrogen and sulphur co-doped graphene sponge,” Nature Commun. 6, 7760/1-11(2015). [PDF]

156.C.-Y. Chou, M. Lee, and G.S. Hwang#, “A Comparative First-Principles Study of Sodiation of Silicon, Germanium and Tin for Sodium Ion Batteries,” J. Phys. Chem. C 119, 14843-14850 (2015). [PDF]

155.H.-C. Ham, D. Manogaran, G.S. Hwang#, J. Han, H. J. Kim, S. W. Nam, and T. H. Lim, “Role of Different Pd/Pt Ensembles in Determining CO Chemisorption on Au-based Bimetallic Alloys: A First-Principles Study,” Appl. Surf. Sci. 332, 409-418 (2015).

154.J.-H. Seo, C.-Y. Chou, Y.-H. Tsai, Y. Cho, T.-Y. Sung, M.-H. Cho, J.-P. Ahn, G.S. Hwang#, and I.-S. Choi#, “Ultrafast chemical lithiation of silicon nanowires: in-situ characterization and first principles modeling,” R. Soc. Chem. (RSC) Adv., 5, 17438-17443 (2015). [PDF]

153.E. Paek, A.J. Pak, and G.S. Hwang#, “On the Influence of Polarization Effects in Predicting the Interfacial Microstructure and Capacitance of Graphene-like Electrodes in Ionic Liquids,” J. Chem. Phys. 142, 024701/1-6 (2015). [PDF]

152.J.-G. Cheng, K.E. Kweon, J.-S. Zhou#, S. A. Larregola, Yang Ding, M. R. Suchomel, K. Matsubayashi, Y. Uwatoko, G.S. Hwang#, and J.B. Goodenough#, “Charge disproportionation and the pressure-induced insulator-metal transition in cubic perovskite PbCrO3,” Proc. Natl. Acad. Sci. (PNAS) 112, 1670-1674 (2015). [PDF]

151.G.S. Hwang#, H. Stowe, E. Paek, and D. Manogaran, “Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: A combined quantum chemical and molecular dynamics study,” Phys. Chem. Chem. Phys. 17, 831-839 (2015) (Cover Article) [PDF]

150.K.E. Kweon, G.S. Hwang#, Jinhan Kim, Sungjin Kim, and Seongmin Kim, “Electron Small Polarons and Their Transport in Bismuth Vanadate: A First Principles Study,” Phys. Chem. Chem. Phys. 17, 256-260 (2015). [PDF]

 

2014

149.          P.L.G. Ventzek#, K.E. Kweon, H. Ueda, M. Oka, Y. Sugimoto, and G.S. Hwang#, “Formation, Nature and Stability of the Arsenic-Silicon-Oxygen Alloy for Plasma Doping of Non-Planar Silicon Structures,” Appl. Phys. Lett. 105, 262102/1-5 (2014). [PDF]

148.C.-Y. Chou and G.S. Hwang#, “On the origin of anisotropic lithiation in crystalline silicon over germanium:  A first principles study," Appl. Surf. Sci. 323, 78-81 (2014).[PDF]

147.K.E. Kweon, D. Manogaran, and G.S. Hwang#, “Synergetic Role of Photogenerated Electrons and Holes in the Oxidation of CO to CO2 on Reduced TiO2(110): A First Principles Study,” ACS Catal. 4, 4051-4056 (2014).[PDF]

146.A.J. Pak, E. Paek, and G.S. Hwang#, “Impact of graphene edges on enhancing the performance of electrochemical double layer capacitors,” J. Phys. Chem. C 118, 21770-21777 (2014).[PDF]

145.E. Paek, A.J. Pak, and G.S. Hwang#, “Large capacitance enhancement induced by metal-doping in graphene-based supercapacitors: A first principles-based assessment,” ACS Appl. Mater. Interfaces 6, 12168-12176 (2014). [PDF]

144.C.Y. Chou and G.S. Hwang#, “On the Origin of the Significant Difference in Lithiation Behavior between Silicon and Germanium,” J. Power Sources 263 C, 252-258 (2014).[PDF]

143.D. Yadav, R. Bhargava, G.S. Agrawal, G.S. Hwang, J. Lee, and M.C. Kim, “Magneto-convection in a rotating layer of nanofluid,” Asia-Pac. J. Chem. Eng. 9, 633-677 (2014).

142.A.J. Pak, E. Paek, and G.S. Hwang#, “Tailoring the Performance of Graphene-based Supercapacitors using Topological Defects: A Theoretical Assessment,” Carbon 68, 734-741 (2014).[PDF]

 

2013

141.H.-C. Ham, D. Manogaran, K.H. Lee, K. Kwon, S.-A. Jin, D.J. You, C. Pak, and G.S. Hwang#, “Communication: Enhanced Oxygen Reduction Reaction and Its Underlying Mechanism in Pd-Ir-Co Trimetallic Alloys,” J. Chem. Phys. 139, 201104/1-4 (2013).[PDF]

140.E. Paek, A.J. Pak, and G.S. Hwang#, “Curvature effects on the interfacial capacitance of carbon nanotubes in an ionic liquid,” J. Phys. Chem. C 117, 23539-23546 (2013).[PDF]

139.Y. Lee and G.S. Hwang#, “Microsegregation effects on the thermal conductivity of silicon-germanium alloys,” J. Appl. Phys. 114, 174910 (2013). [PDF]

138.J.-G. Cheng, K.E. Kweon, J.-S. Zhou#, J.A. Alonso, P.P. Kong, Y. Liu, C.-Q. Jin, J.J. Wu, J.F. Lin, S.A. Larregola, W.-G. Yang, G.Y. Shen, A. MacDonald, A. Manthiram, G.S. Hwang#, and J.B. Goodenough#, “Anomalous perovskite PbRuO3 stabilized under high pressure,” Proc. Natl. Acad. Sci. (PNAS) 110, 20003-20007 (2013).[PDF]

137.A.J. Pak, E. Paek, and G.S. Hwang#, “Relative contributions of quantum and double layer capacitance toward the supercapacitor performance of carbon nanotubes in an ionic liquid,” Phys. Chem. Chem. Phys. 15, 19741-19747 (2013).[PDF]

136.J.A. Stephens and G.S. Hwang#, “Strain effects on ensemble populations in AuPd/Pd(100) surface alloys,” J. Chem. Phys. 139, 164703/1-6 (2013).[PDF]

135.K.E. Kweon and G.S. Hwang#, “Surface structure and hole localization in bismuth vanadate: A first principles study,” Appl. Phys. Lett. 103, 131603/1-4 (2013).[PDF]

134.P. Abel, Y.-L. Lin, T. de Souza, C.-Y. Chou, A. Gupta, J. Goodenough, G.S. Hwang, A. Heller, and C.B. Mullins#, “Nanocolumnar Germanium Thin Films as a High-Rate Sodium-Ion Battery Anode Material,” J. Phys. Chem. C. 117, 18885-18890 (2013).[PDF]

133.Y.-H. Tsai, C.-Y. Chou, K.E. Kweon, S.-U. Park, K.-H. Song, C.-K. Back, and G.S. Hwang#, “First Principles Prediction on the Formation and Properties of Polyanion Deficient Iron Phosphate,” ECS Electrochem. Lett. 2, A111-A113 (2013).[PDF]

132.C.Y. Chou and G.S. Hwang#, “Lithiation Behavior of Si-rich Oxide (SiO1/3): A First Principles Study,” Chem. Mater. 25, 3435-3440 (2013).[PDF]

131.C.Y. Chou and G.S. Hwang#, “Role of Interface in the Lithiation of Silicon-Graphene Composites: A First Principles Study,” J. Phys. Chem. C. 117, 9598-9604 (2013).[PDF]

130.K.E. Kweon and G.S. Hwang#, “Structural phase dependent hole localization and transport in bismuth vanadate,”  Phys. Rev. B. 87, 205202/1-6 (2013). [PDF]

129.D. Manogaran and G.S. Hwang#, “Role of the surface-subsurface interlayer interaction in enhancing the oxygen reduction reaction in Pd3Co alloys,” Phys. Chem. Chem. Phys. 15(29), 12118-12123 (2013).[PDF]

128.T.S. Cho and G.S. Hwang, “On the Nature of Various Growth Facets at the Interface of Gold Catalyzed-Silicon Nanowires,” J. NanoSci. Nanotechnol. 13, 3480-3482 (2013).

127.M. Pan, A.J. Brush, Z.D. Pozun, H.-C. Ham, W.-Y. Yu, G. Henkelman, G.S. Hwang, and C.B. Mullins#, “Model Studies of Heterogeneous Catalytic Hydrogenation Reactions with Gold,” Chem. Soc. Rev. 42, 5002-5013 (2013).[PDF]

126.E. Paek and G.S. Hwang#, “A computational analysis of graphene adhesion on amorphous silica,” J. Appl. Phys. 113, 164901/1-7 (2013).[PDF]

125.E. Paek, A.J. Pak, K.E. Kweon, and G.S. Hwang#, “On the origin of the enhanced supercapacitor performance of nitrogen-doped graphene,” J. Phys. Chem. C 117, 5610-5616 (2013).[PDF]

124.C.Y. Chou and G.S. Hwang#, “Surface Effects on the Structure and Lithium Behavior in Lithiated Silicon: A First Principles Study,” Surf. Sci. 612, 16-23 (2013).[PDF]

123.B. Patrick, H.C. Ham, Y. Shao-Horn, L.F. Allard, G.S. Hwang, and P.J. Ferreira, “Atomic Structure and Composition of 'Pt3Co' Nanocatalyst in Fuel Cells,” Chem. Mater. 25, 530-535 (2013).[PDF]

122.M. Pan, H.-C. Ham, W.-Y. Yu, G.S. Hwang, and C.B. Mullins#, “Highly Selective, Facile NO2 Reduction to NO at Cryogenic Temperatures on H Pre-Covered Gold,”J. Am. Chem. Soc., 135 (1), 436 (2013).[PDF]

121.E. Paek, A.J. Pak, and G.S. Hwang#, “A computational study of the interfacial structure and capacitance of graphene in [BMIM][PF6] ionic liquid,” J. Electrochem. Soc., 160, A1 (2013). [PDF]

 

2012

120.K.E. Kweon and G.S. Hwang#, “Hybrid Density Functional Study of the Structural, Bonding, and Electronic Properties of bismuth vanadate,” Phys. Rev. B 86, 165209 (2012). [PDF]

119.Y. Lee and G.S. Hwang#, “Mechanism of Thermal Conductivity Suppression in Doped Silicon,” Phys. Rev. B 86, 075202 (2012). [PDF]

118.K.E. Kweon, G.S. Hwang#, and Y.-H. Kim, “Boron-Vacancy Pairing and Its Effect on the Electronic Properties of Carbon Nanotubes,” ECS Solid State Lett. 1, M19 (2012). [PDF]

117.E.K. Lee, L. Yin, Y. Lee, J.W. Lee, S.J. Lee, J. Lee, S.N. Cha, D. Whang, G.S. Hwang, K. Hippalgaonkar, A. Majumdar, C. Yu, B.Y. Choi, J.M. Kim, and K. Kim, “Large Thermoelectric Figure-of-Merits from SiGe Nanowires by Simultaneously Measuring Electrical and Thermal Transport Properties,“ Nano. Lett. 12, 2918 (2012). [PDF].

116.Y. Lee and G.S. Hwang#, “Force matching-based parametrization of the Stillinger-Weber potential for thermal conduction in silicon,” Phys. Rev. B. 85, 125204 (2012). [PDF]

115.H.-C. Ham, J.A. Stephens, G.S. Hwang#, J. Han, S.W. Nam, and T.H. Lim, “Role of small Pd Ensembles in Boosting CO Oxidation in AuPd Alloys,” J. Phys. Chem. Lett. 3, 566 (2012). [PDF]

 

2011

114.J.A. Stephens and G.S. Hwang#, “Atomic arrangements in AuPt/Pt(100) and AuPd/Pd(100) surface alloys: A Monte Carlo study using first principles-based cluster expansion,” J. Phys. Chem. C. 115, 21205 (2011). [PDF]

113.S. Lee and G.S. Hwang#, “Valence force field-based Monte Carlo bond-rotation method for the determination of sp2-bonded carbon structures,” J. Appl. Phys. 110, 093524 (2011). [PDF]

112.C.-Y. Chou, H. Kim, and G.S. Hwang#, “A Comparative First Principles Study of the Structure, Energetics, and Properties of Li-M (M=Si, Ge, Sn) Alloys,” J. Phys. Chem. C. 115, 20018 (2011). [PDF]

111.H.-S. Park, K.E. Kweon, H. Ye, E. Paek, G.S. Hwang, and A. Bard, “Factors in the Metal Doping of BiVO4 for Improved Photoelectrocatalytic Activity as Studied by Scanning Electrochemical Microscopy (SECM) and First-Principles Density-Functional Calculation,”J. Phys. Chem. C. 115, 17870 (2011). [PDF]

110.S. Lee, R.J. Bondi, and G.S. Hwang#, "Ab Initio Parametrized Valence Force Fields for the Structure and Energetics of Amorphous SiOx (0 < x < 2) Materials," Phys. Rev. B. 84, 045202 (2011). [PDF]

109.K.E. Kweon and G.S. Hwang#, "Defect-assisted Covalent Binding of Graphene to An Amorphous Silica Surface, ChemPhysChem. 12, 2155 (2011). [PDF]

108.S. Lee, R.J. Bondi, and G.S. Hwang#, “Atomistic structural description of the Si(001)/a-SiO2 interface: The influence of different Keating-like potential parameters,”J. Appl. Phys. 109, 113519 (2011). [PDF]

107.R.J. Bondi, S. Lee, and G.S. Hwang#, "First-Principles Study of the Structural, Electronic, and Optical Properties of Oxide-Sheathed Silicon Nanowires," ACS Nano 5, 1713 (2011). [PDF]

106.H.-C. Ham, J.A. Stephens, G.S. Hwang#, J. Han, S.W. Nam, and T.H. Lim, "Pd Ensemble Effects on Oxygen Hydrogenation in AuPd Alloys: A Combined Density Functional Theory and Monte Carlo Study, Catalysis Today 165, 138 (2011). [PDF]

105.Y. Lee, S. Lee, and G.S. Hwang#, "Effects of Vacancy Defects on Thermal Conductivity in Crystalline Silicon: A Non-Equilibrium Molecular Dynamics Study," Phys. Rev. B 83, 125202 (2011). [PDF]

104.H.W. Kim, C.-Y. Chou, J.G. Ekerdt, and G.S. Hwang#, "Structure and Properties of LiSi Alloys: A First Principles Study," J. Phys. Chem. C 115, 2514-2521 (2011). [PDF]

103.R.J. Bondi, S. Lee, and G.S. Hwang#, “First-Principles Prediction of Optical Absorption Enhancement for Si Native Defect Clusters Under Biaxial Strain," Electrochem. Solid-State Lett. 14(1), P1-P4 (2011). [PDF]

 

2010

102. J.A. Stephens, H.-C. Ham, and G.S. Hwang#, "Atomic Arrangements of AuPd/Pd(111) and AuPt/Pt(111) Surface Alloys: A Combined Density Functional Theory and Monte Carlo Study," J. Phys. Chem. C 114, 21516 (2010). [PDF]

101.K.E. Kweon and G.S. Hwang#, "Formation, Structure, and Bonding of Boron-Vacancy Pairs in Graphene: A First Principles Study," Phys. Rev. B 82, 195439 (2010). [PDF]

100.R.J. Bondi, S. Lee, and G.S. Hwang#, “Role of Structural Disorder in Optical Absorption in Si,” Phys. Rev. B 82, 115214 (2010). [PDF]

99.J.M. Nagarah, E. Paek, Y. Luo, P. Wang, G.S. Hwang, and J.R. Heath#, “Batch Fabrication of High Performance Planar Patch-Clamp Silicon Devices in Quartz,” Advanced Materials 22, 4622 (2010). [PDF]

98.          H. Kim. K.E. Kweon, C.-Y. Chou, J.G. Ekerdt, and G.S. Hwang#, “On the Nature and Behavior of Li atoms in Si: A First Principles Study," J. Phys. Chem. C 114, 17942 (2010). [PDF]

97.          H.C. Ham, G.S. Hwang#, J. Han, S. W. Nam, and T. H. Lim, “First Principles Prediction of Geometric Parameter Effects on Ensemble Contributions to Catalysis: H2O2 Formation from H2 and O2 on AuPd Alloys,” J. Phys. Chem. C 114, 14922 (2010). [PDF]

96.          R.J. Bondi, S. Lee, and G.S. Hwang#, “Strain Effects on the Stability and Structure of Vacancy Clusters in Si: A First-Principles Study,” Phys. Rev. B 81, 245206 (2010). [PDF]

95.          R.J. Bondi, S. Lee, and G.S. Hwang#, “First-principles study of the mechanical and optical properties of amorphous hydrogenated silicon and silicon-rich silicon oxide,” Phys. Rev. B 81, 195207 (2010). [PDF]

94.          S.H. Lee, J.A. Stephens, and G.S. Hwang#, “On the Nature and Origin of Si Surface Segregation in an Amorphous Au-Si alloy,” J. Phys. Chem. C 114, 3037 (2010). [PDF]

93.          J.H. Yu, X. Liu, K.E. Kweon, J. Joo, J. Park, K.T. Ko, D.W. Lee, J.S. Son, J. Park, Y.-W. Kim, G.S. Hwang, M. Dobrowolska, J. K. Furdyna#, and T. Hyun#, “Giant Zeeman splitting in nucleation-controlled doped CdSe:Mn2+ quantum nanoribbons,” Nature Materials 9, 47 (2010). [PDF]

2009

92.          S. Lee, R.J. Bondi, and G.S. Hwang#, “Formation and Structure of Vacancy Defects in Silicon: Combined Metropolis Monte Carlo, tight-binding molecular dynamics, and density functional theory calculations,” Phys. Rev. B 80, 245209 (2009). [PDF]

91.          N. Kong#, T.A. Kirichenko, G.S. Hwang, and S.K. Banerjee, “Arsenic-Defect Complexes at SiO2/Si Interfaces: A Density Functional Study,” Phys. Rev. B 80, 205328 (2009). [PDF]

90.          S.H. Lee and G.S. Hwang#, “Diffusion and Clustering of Au Adatoms on H-terminated Si(111)-(1´1): A First Principles Study ,” J. Chem. Phys. 131, 144702 (2009). [PDF]

89.          M.C. Kim, G.S. Hwang#, and R.S. Ruoff, “Epoxide Reduction by Hydrazine on Graphene: A First Principles Study,” J. Chem. Phys. 131, 064704 (2009). [PDF]

88.          H.-C. Ham, G.S. Hwang#, J. Han, S. W. Nam, and T. H. Lim, “On the Role of Pd Ensembles in Selective H2O2 Formation on AuPd Alloy Surfaces,” J. Phys. Chem. C – Letter 113, 12943 (2009). [PDF]

87.          R.J. Bondi, S. Lee, and G.S. Hwang#, “Theoretical Characterization of Silicon Self-Interstitial Clusters in Uniform Strain Fields,” Phys. Rev. B 80, 125202 (2009). [PDF]

86.          S. Lee, R.J. Bondi and G.S. Hwang#, “Integrated Atomistic Modeling of the Growth and Structure of Self-interstitial Defects in Silicon,” Molecular Simulation 35, 867 (2009) - Invited. [PDF]

85.          R.J. Bondi, S. Lee and G.S. Hwang#, “Prediction of the Formation of Stable Periodic Self-Interstitial Chains [(I4)m, m=1-4] in Si under Biaxial Strain,” Appl. Phys. Lett. 94, 264101 (2009). [PDF]

84.         C.-L. Kuo and G.S. Hwang#, “Structure and Diffusion of Boron in Amorphous Silica: Role of Oxygen Vacancy Related Defects,” Phys. Rev. B 79, 165201 (2009). [PDF]

83.         R. J. Bondi, S. Lee, and G.S. Hwang#, “Biaxial Strain Effects on the Structure and Stability of Self-Interstitial Clusters in Silicon,” Phys. Rev. B 79, 104106 (2009). [PDF]

2008

82.          C.-L. Kuo, S. Lee, and G.S. Hwang#, “Strain-induced Formation of Surface Defects in Amorphous Silica: A Theoretical Prediction,” Phys. Rev. Lett. 100, 76104 (2008). [PDF]

81.          S. Lee and G.S. Hwang#, “Theoretical Determination of Stable Fourfold-Coordinated Vacancy Clusters in Si,” Phys. Rev. B 78, 125310 (2008). [PDF]

80.          D. Yu, S. Lee, and G.S. Hwang#, “Structure and dynamics of Ge in the Si/SiO2 system: Implications for oxide-embedded Ge nanoparticle growth,” Electrochem. Solid-State Lett. 11, P17 (2008). [PDF]

79.          N. Kong#, T.A. Kirichenko, G.S. Hwang, S.K. Banerjee, “Interstitial-based Boron Diffusion Dynamics in Amorphous Silicon,” Appl. Phys. Lett. 93, 082109 (2008). [PDF]

78.          C.-L. Kuo, S. Lee, and G.S. Hwang#, “Structure and Dynamics of Silicon-Oxygen Pairs and Their Role in Silicon Self-diffusion in Amorphous Silica,” J. Appl. Phys. 104, 054906 (2008). [PDF]

77.          J. Shin, H.-W. Kim, K. Agapiou, R.A. Jones, G.S. Hwang, J.G. Ekerdt#, “Effects of P on amorphous chemical vapor deposition Ru-P alloy films for Cu interconnect linear applications,” J. Vac. Sci. Technol.A26, 974 (2008). [PDF]

76.          S. Lee and G.S. Hwang#, “Growth and Shape Transition of Small Silicon Self-Interstitial Clusters,” Phys. Rev. B 78, 045204 (2008). [PDF]

75.          J.A. Kenney, E. Paek, and G.S. Hwang#, “Stochastic Plasma Charging of Nanopatterned Dielectric Surfaces,” IEEE Trans. Plasma Sci., Special Issue: Images in Plasma Science 36, 878 (2008). [PDF]

74.          C.-L. Kuo and G.S. Hwang#, “On the Origin of Nitrogen-induced Retardation of Boron Diffusion in Amorphous Silica,” Appl. Phys. Lett. 92, 92112 (2008). [PDF]

73.          S. Lee and G.S. Hwang#, “Structure and stability of small compact self-interstitial clusters in crystalline silicon,” Phys. Rev. B 77, 85210 (2008). [PDF]

2007

72.          S.H. Lee and G.S. Hwang#, “Structure, energetics and bonding of amorphous Au-Si alloys,” J. Chem. Phys 127, 224710 (2007). [PDF]

71.          D. Yu, S. Lee, and G.S. Hwang#, “On the Origin of Si Nanocrystal Formation in a Si Suboxide Matrix,“ J. Appl. Phys. 102, 84309 (2007). [PDF]

70.          J. Shin, H.-W. Kim, G.S. Hwang,and J.G. Ekerdt#, “Chemical routes to ultra thin films for copper barriers and liners,“ Surface & Coatings Technol. 201, 9256 (2007). [PDF]

69.          S. Harrison, T. Edgar, and G.S. Hwang#, “Prediction of B-Sii-F Complex Formation and Its Role in B TED Suppression and Deactivation,“ J. Appl. Phys. 101, 66102 (2007). [PDF]

68.          J. Kenney and G.S. Hwang#, “Prediction of stochastic behavior in differential charging of nanopatterned dielectric surfaces during plasma processing,” J. Appl. Phys. 101, 44307 (2007). [PDF]

67.          J. Shin, A. Waheed, W.A. Winkenwerder, H.-W. Kim, K. Agapiou, R.A. Jones, G.S. Hwang,and J.G. Ekerdt#, “Chemical Vapor Deposition of Amorphous Ruthenium-Phosphorus Alloy Films,“ Thin Solid Films. 515, 5298 (2007). [PDF]

2006

66.          C.-L. Kuo and G.S. Hwang#, “Structure and Interconversion of Oxygen Vacancy Related Defects on Amorphous Silica,“ Phys. Rev. Lett. 97, 66101 (2006). [PDF]

65.          D. Pillay, Y. Wang, and G.S. Hwang#, “Prediction of Tetraoxygen Formation on Rutile TiO2(110),“ J. Am. Chem. Soc. 128, 14000 (2006). [PDF]

64.          J. Shin, A. Waheed, K. Agapiou, W.A. Winkenwerder, H.-W. Kim, R.A. Jones#, G.S. Hwang#, and J.G. Ekerdt#, ”Growth of Ultra-thin Films of Amorphous Ruthenium-Phosphorus Alloys Using a Single Source CVD Precursor,” J. Am. Chem. Soc. 128, 16510 (2006). [PDF]

63.          S. Harrison, T. Edgar, and G.S. Hwang#, “Prediction of Anomalous Fluorine-Silicon Interstitial Pair Diffusion in Crystalline Silicon,“ Phys. Rev. B-rapid communication 74, 121201 (2006). [PDF]

62.          S. Harrison, T. Edgar, and G.S. Hwang#, “Interstitial-Mediated Mechanisms of Arsenic and Phosphorus Diffusion in Silicon,“ Phys. Rev. B 74, 195202 (2006). [PDF]

61.          S. Harrison, T. Edgar, and G.S. Hwang#, “Interstitial Mediated Arsenic Clustering in Ultrashallow Junction Formation,“ Electrochem. Solid-State Lett. 9, G354 (2006). [PDF]

60.          D. Pillay and G.S. Hwang#, “O2-Coverage Dependent CO Oxidation on Reduced TiO2(110): A First Principles Study,“ J. Chem. Phys. 125, 144706 (2006). [PDF]

59.          D. Pillay and G.S. Hwang#, “Structure of Small Aun, Agn, and Cun Clusters (n=2-4) on Rutile TiO2(110): A Density Functional Theory Study,” J. Mol. Struct.-THEOCHEM771, 129 (2006) (invited contribution). [PDF]

58.          J. Kenney and G.S. Hwang#, “Computational Analysis of Intratool Interactions in Electrochemical Micromachining with Multitip Tool Electrodes,“ Electrochem. Solid-State Lett. 9, D21 (2006). [PDF]

57.          J. Kenney and G. S. Hwang#, “Etch trends in electrochemical machining with ultrashort voltage pulses: Prediction from theory and simulation,” Electrochem. Solid-State Lett.9, D1 (2006). [PDF]

2005

56.          S. Harrison, T. Edgar, and G. S. Hwang#, “Structure, Stability, and Diffusion of Arsenic-Silicon Interstitial Pairs,” Appl. Phys. Lett.87, 231905 (2005). [PDF]

55.          D. Yu, T.A. Kirichenko, S. Banerjee, and G. S. Hwang#, “Structure and Diffusion of Excess Si Atoms in SiO2,” Phys. Rev. B 72, 205204 (2005). [PDF]

54.          L. Lin#, T. Kirichenko, B. Sahu, G. S. Hwang, and S. Banerjee, “Theoretical study of B diffusion with charged defects in strained Si,” Phys. Rev. B 72, 205206 (2005). [PDF]

53.          S. Harrison, T. Edgar, and G. S. Hwang#, “Structure and Dynamics of the Diarsenic Complex in Crystalline Silicon,” Phys. Rev. B72, 195414 (2005). [PDF]

52.          D. Pillay and G. S. Hwang#, “Growth and Structure of Small Au particles on TiO2(110) Rutile,” Phys. Rev. B 72, 205422 (2005). [PDF]

51.          T. Kirichenko, D. Yu, S. Banerjee , and G. S. Hwang#, “Silicon interstitials at Si/SiO2 interfaces: Density functional calculations,” Phys. Rev. B72, 35345 (2005).

50.          D. Pillay, Y. Wang, and G. S. Hwang#, “Growth, Structure, and Chemistry of 1B Metal Clusters supported on TiO2(110): Atomic Level Understanding from First Principles Studies,” Catalysis Today 105, 78 (2005). (Invited contribution)

49.          J. Kenney and G. S. Hwang#, “Electrochemical machining with ultrashort voltage pulses: modeling of charging dynamics and feature profile evolution,” Nanotechnology16, S309 (2005). (Invited contribution)

48.           Y. Wang and G. S. Hwang#, “Origin of Non-local Interactions in Adsorption of Polar Molecules on Si(001)-2´1,” J. Chem. Phys. 122, 164706 (2005).

47.          Y. Wang and G. S. Hwang#, “P-Assisted Growth of Molecular Wires on Si(001)-2´1,” Appl. Phys. Lett.86, 23108 (2005).

2004

46.          S. Harrison, T. Edgar, and G. S. Hwang#, “Interaction between interstitials and arsenic-vacancy complexes in crystalline silicon,” Appl. Phys. Lett, 85, 4935 (2004).

45.          L. Lin#, T. Kirichenko, S. Banerjee, and G. S. Hwang, “Boron diffusion in strained Si: A first principles study,” J. Appl. Phys. 96, 5543 (2004).

44.          T. Kirichenko, S. Banerjee, and G. S. Hwang#, “Surface Chemistry Effects on Vacancy and Interstitial Annihilation on Si(001),” Phys. Status Solidi B 241, 2303 (2004).

43.           S. Harrison, T. Kirichenko, D. Yu, T. Edgar, S. Banerjee, and G. S. Hwang#, “Origin of vacancy and interstitial stabilization at the amorphous-crystalline Si interface,” J. Appl. Phys. 96, 3334 (2004).

42.           Y. Wang, D. Pillay, and G. S. Hwang#, “Dynamics of oxygen species on reduced TiO2(110) rutile,” Phys. Rev. B, 70, 193410 (2004).  

41.           T. Kirichenko, S. Banerjee , and G. S. Hwang#, “Interactions of neutral vacancies and interstitials with the Si(001) surface,” Phys. Rev. B 70, 45321 (2004).

40.           J. Kenney, W. Shin, and G. S. Hwang#, “Two-dimensional Computational Model for Electrochemical Micromachining with Ultrashort Voltage Pulses,” Appl. Phys. Lett. 84, 3774 (2004).

39.           Y. Wang, S. Lee, and G. S. Hwang#, “Effect of Subsurface Boron and Phosphorus on the Surface Reactivity of Si(001): Water and Ammonia Adsorption,” J. Phys. Chem. B108, 16147 (2004).

38.           T. Kirichenko, S. Banerjee , and G. S. Hwang#, “Mechanisms of Monovacancy Annihilation and Type-A Defect Creation on Si(001)-2´1,” Surf. Sci.555, 187 (2004).

37.           D. Pillay, Y. Wang, and G. S. Hwang#, “A comparative theoretical study of Au, Ag and Cu adsorption on TiO2(110) rutile surfaces,” KJChE  21, 537 (2004) (invited contribution).

36.           Y. Wang and G. S. Hwang#, “Two Dimensional Arrangement of CH3NH2 Adsorption on Si(001)-2´1,” Chem. Phys. Lett. 385, 144 (2004).

35.           D. Pillay, B. Steward, C. Shin, and G. S. Hwang#, “Revisit to an Ising Model for Order-Disorder Phase Transition on Si(001),” Surf. Sci. 554, 150 (2004).

2003

34.           Y. Wang and G. S. Hwang#, “Function of Subsurface Boron on Si (100)-2´1: Water Adsorption,” Surf. Sci. 547, L882 (2003).

33.           Y. Wang and G. S. Hwang#, “Adsorption of Au atoms on stoichiometric and reduced TiO2(110) rutile surfaces: a first principles study,” Surf. Sci. 542, 72 (2003).

BEFORE UT-AUSTIN

32.           G. S. Hwang and W. A. Goddard III, “Shouldering in B diffusion profiles in Si: Role of di-boron diffusion,” Appl. Phys. Lett. 83, 3501 (2003). 

31.           G. S. Hwang and W. A. Goddard III, “Catalytic Role of Boron in Self-Interstitial Clustering in Si,” Appl. Phys. Lett,83, 1047 (2003).

30.           G. S. Hwang and W. A. Goddard III, “Diffusion of the di-boron pair in silicon,” Phys. Rev. Lett.89, 55901 (2002).

29.           G. S. Hwang and W. A. Goddard III, “Diffusion and Dissociation of Neutral Divacancies in Crystalline Silicon,” Phys. Rev. B 65, 233205 (2002).

28.           G. S. Hwang and C.-B. Shin, “Dissociative Adsorption of H2 on the H/Si(001) Surface: Effect of Intradimer p–bonding Disruption,” J. Electrochem. Soc. 148, G692 (2001).

27.           G. S. Hwang, “A Channel for Dimer Flipping on the Si(100) Surface; A First-principles Study,” Surf. Sci. 465, L789 (2000).

26.           K. P. Giapis, G. S. Hwang, and O. Joubert, “The role of mask charging in profile evolution and gate oxide degradation,” Microelectronic Eng. 61-2, 835 (2000). 

25.           K. P. Giapis and G. S. Hwang, “Plasma interactions with high aspect ratio patterned surfaces: ion transport, scattering, and the role of charging,” Thin Solid Films 374, 175 (2000).

24.           G. S. Hwang, C.-B. Shin, S.-W. Nam , and S. H. Moon, “Effect of Surface Kinetics on the Step Coverage during Chemical Vapor Deposition,” J. Materials Res. 14, 2377 (1999). 

23.           G. S. Hwang and K. P. Giapis, “Role of Film Conformality in Charging Damage during Plasma-Assisted Interlevel Dielectric Deposition,” J. Vac. Sci. Technol. B 17, 999 (1999).

22.           G. S. Hwang and K. P. Giapis, “Pattern-Dependent Charging in Plasmas,” IEEE Trans. Plasma Sci., Special Issue: Images in Plasma Science 27, 102 (1999).

21.           G. S. Hwang and K. P. Giapis, “Charging Damage during Residual Metal Overetching,” Appl. Phys. Lett. 74, 932 (1999).

20.           G. S. Hwang and K. P. Giapis, “The Influence of Surface Currents on Pattern-Dependent Charging and Notching,” J. Appl. Phys. 84, 683 (1998).

19.           G. S. Hwang and K. P. Giapis, “Modeling of Charging Damage during Interlevel Oxide Deposition in High-Density Plasmas,” J. Appl. Phys. 84, 154 (1998).

18.           G. S. Hwang and K. P. Giapis, “Mechanism of Charging Reduction in Pulsed Plasma Etching,” Jap. J. Appl. Phys. 37, 2291 (1998).

17.           K. P. Giapis and G. S. Hwang, “Pattern-Dependent Charging and the Role of Electron Tunneling,” Jap. J. Appl. Phys. 37, 2281 (1998). (Review paper)

16.           G. S. Hwang and K. P. Giapis, “The Role of the Substrate on Pattern-Dependent Charging,” J. Electrochem. Soc. 144, L320 (1997).

15.           G. S. Hwang and K. P. Giapis, “On the Origin of Charging Damage during Etching of Antenna Structures,” J. Electrochem. Soc. 144, L285 (1997).

14.           G. S. Hwang and K. P. Giapis, “Simulation of Current Transient through Ultrathin Gate Oxides during Plasma Etching,” Appl. Phys. Lett. 71, 1945 (1997).

13.           G. S. Hwang and K. P. Giapis, “How Tunneling Currents Reduce Plasma-Induced Charging,” Appl. Phys. Lett. 71, 2928 (1997).

12.           G. S. Hwang and K. P. Giapis, “Ion Mass Effect on Plasma-Induced Charging,” Appl. Phys. Lett. 71, 1942 (1997).

11.           G. S. Hwang and K. P. Giapis, “On the Link between Electron Shadowing and Charging Damage,” J. Vac. Sci. Technol. B 15, 1839 (1997).

10.           G. S. Hwang and K. P. Giapis, “Electron Irradiation of Conductive Sidewall: A Determining Factor for Charging Damage,” J. Vac. Sci. Technol. B 15, 1741 (1997).

  9.           G. S. Hwang and K. P. Giapis, “Pattern-Dependent Charging in Plasmas: Electron Temperature Effect,” Phys. Rev. Lett. 79, 845 (1997).

  8.           G. S. Hwang and K. P. Giapis, “Aspect Ratio Independent Etching of Dielectrics,” Appl. Phys. Lett. 71, 458 (1997).

  7.           G. S. Hwang and K. P. Giapis, “The Influence of Mask Thickness on Charging Damage during Overetching,” J. Appl. Phys. 82, 572 (1997).

  6.           G. S. Hwang and K. P. Giapis, “Aspect-Ratio-Dependent Charging in High-Density Plasmas,” J. Appl. Phys. 82, 566 (1997).

  5.           G. S. Hwang and K. P. Giapis, “Prediction of Multiple-Feature Effects in Plasma Etching,” Appl. Phys. Lett. 70, 2377 (1997).

  4.           G. S. Hwang and K. P. Giapis, “The Influence of Electron Temperature on Pattern-Dependent Charging during Etching in High-Density Plasmas,” J. Appl. Phys. 81, 3433 (1997).

  3.           G. S. Hwang and K. P. Giapis, “On the Origin of the Notching Effect during Etching in Uniform High Density Plasmas,” J. Vac. Sci. Technol. B 15, 70 (1997).

  2.           G. S. Hwang, C. M. Anderson, M. J. Gordon, T. A. Moore, T. K. Minton, and K. P. Giapis, “Gas-Surface Dynamics and Profile Evolution during Etching of Silicon,” Phys. Rev. Lett. 77, 3049 (1996).

 1.           C.-B. Shin, K. H. Lee, G. S. Hwang, S. H. Moon, W. I. Cho, and K. S. Yun, “A Study on the Film-Formation Mechanism by Ionized Cluster Beam Deposition,” J. of Korean Ind. & Eng. Chemistry 7, 464 (1996).

Refereed Proceedings: (# indicates corresponding author) 

24.           J. G. Ekerdt#, J. Shin, H. Kim, L.B. Henderson, G. S. Hwang, K. Agapiou. And R. A. Jones, “Chemical Vapor Deposition of Amorphous Ruthenium-phosphorus Alloy Films for Cu Interconnect Applications,” 2007 Advanced Metallization Conference, Albany , NY , 2007.

23.           S. Lee and G. S. Hwang#, “Structure and Stability of Small Self-interstitial Clusters in Si: Prediction by First Principles-based Monte Carlo Simulations,” The Electrochemical Society, Chicago , IL , 2007.

22.           K. E. Kweon, S. A. Harrison and G. S. Hwang#, “Structure and Diffusion of Phosphorous on Monohydride Si(001)-2´1-H,” The Electrochemical Society, Chicago, IL, 2007.

21.           N. Kong, T.A. Kirichenko, G.S. Hwang, M.C. Foisy, S.G. Anderson, and S.K. Banerjee, “An Experimental and Simulation Study of Arsenic Diffusion Behavior in Point Defect Engineering Silicon,” Mat. Res. Soc. Sym. Proc., San Francisco , CA , 2007.

20.           D. Yu, S. Lee, and G. S. Hwang#, “Multiscale Modeling of Growth and Structure of Silicon Nanoparticles in an Oxide Matrix,” Mat. Res. Soc. Sym. Proc., Boston , MA , 2006.

19.           S. Lee, D. Yu, and G. S. Hwang#, “Understanding of the Synthesis and Structure of Si Nanocrystals in an Oxide Matrix from First Principles Based Atomistic Modeling,” Mat. Res. Soc. Sym. Proc., Boston , MA , 2006.

18.           S. Harrison, T. Edgar, and G. S. Hwang#, “Mechanisms for Interstitial-mediated Transient Enhanced Diffusion of N-type Dopants,” Mat. Res. Soc. Sym. Proc., San Francisco , CA , 2006.

17.           Y. Liu#, S. Tang, D. Yu, G. S. Hwang, S. Banerjee, “Tunnel Oxide Thickness Dependence of Activation Energy for SiGe Quantum Dot Flash Memory,” 63rd Annual Device Research Conference, Santa Barbara , CA , 2005.

16.           S. Harrison, T. Edgar, and G. S. Hwang#, “Role of Interstitials in As Transient Enhanced Diffusion and Clustering in Si,” Mat. Res. Soc. Sym. Proc., San Francisco , CA , 2005.

15.           S. Harrison, T. Edgar, and G. S. Hwang#, “Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon,” Mat. Res. Soc. Sym. Proc., San Francisco , CA , 2005.

14.           T. Kirichenko, D. Yu, S. Banerjee , and G. S. Hwang#, “Behavior of Si Interstitials and Boron-Interstitial Pairs at the Si(001)/SiO2 interface,” Mat. Res. Soc. Sym. Proc., San Francisco , CA , 2004.

13.           J. Kenney and G. S. Hwang#, “Two Dimensional Computational Model for Electrochemical Micromachining with Ultrashort Voltage Pulses,” The Electrochemical Society, San Antonio , TX , 2004.

12.           S. Harrison, T. Edgar, and G. S. Hwang#, “Interaction between Interstitials and Arsenic-Vacancy Complexes in Crystalline Silicon,” The Electrochemical Society, San Antonio , TX , 2004.

11.           T. Kirichenko, D. Yu, S. Banerjee, and G. S. Hwang#, “Structure and Dynamics of Si Interstitials at Si(001) and Si(001)/SiO2,” The Electrochemical Society, San Antonio, TX, 2004.

10.           G. S. Hwang and K. P. Giapis, “On the Dependence of Plasma-Induced Charging Damage on Antenna Area,” Proc. 4th Intern. Symp. on Plasma Process-Induced Damage ( Monterey , CA ), 21 (1999).

  9.           G. S. Hwang, “Pattern-Dependent Charging Damage in High Density Plasmas Processes,” Interface (The Electrochemical Society), Vol 7 (1998).   

  8.           G. S. Hwang and K.P. Giapis, “Mask Charging Effects on Feature Profile Evolution during High-Density Plasma Etching,” Proc. Symp. on Plasma Processing XII, edited by G. S. Mathad (The Electrochemical Society, Pennington , NJ ), Vol 96-12, 66 (1998).

  7.           C. B. Shin and G. S. Hwang, “A Main Factor Determining the Uniform Step Coverage in Chemical Vapor Deposition,” Mat. Res. Soc. Sym. Proc. Vol. 514, 369 (1998).

  6.           G. S. Hwang and K. P. Giapis, “Mechanism of Charging Damage during Interlevel Oxide Deposition in High-Density Plasma Tools,” Proc. 3nd Intern. Symp. on Plasma Process-Induced Damage ( Honolulu , HW), 164 (1998).

  5.           G. S. Hwang and K. P. Giapis, “The Role of Electron Tunneling in Pattern-Dependent Charging,” 19th Dry Process Symposium ( Tokyo , Japan ), 1 (1997).

  4.           G. S. Hwang and K. P. Giapis, “Simulation of Current Transient through Ultrathin Gate Oxide during Plasma Etching,” 23rd Annual Tegal Plasma Seminar Proceedings ( San Francisco , CA ), 79 (1997).

  3.           G. S. Hwang and K. P. Giapis, “On the Link between Electron Shadowing and Charging Damage,” Proc. 2nd Intern. Symp. on Plasma Process-Induced Damage ( Monterey , CA ), 63 (1997).

  2.           C. M. Anderson, G. S. Hwang, M. J. Gordon, and K. P. Giapis, “Profile Evolution during Neutral Beam Etching,” Proc. Symp. on Plasma Processing XI, edited by G. S. Mathad and W. Hess (The Electrochemical Society, Pennington, NJ), Vol 96-12, 357 (1996).

  1.          G. S. Hwang, C. B. Shin, and S. H. Moon, “Simulation of Film Growth Contour in a Narrow Deep Trench and Film Crystalline in LPCVD Process,” Mat. Res. Soc. Sym. Proc. Vol. 389, 125 (1995).

Patents/Disclosures: (# indicates corresponding author)

1.        “De Novo Processing of Electronic Materials,” US Patent No. US 6685772 B2, 2004, with W. A. Goddard III.  

2.        “Method for Predicting the Behavior of Dopant and Defect Components,” US Patent No. US 7074270 B2, 2006, with S. Yuzuru, U. Masamitsu, and W. A. Goddard III.  

3.        “Method for Predicting the Synthesis, Structure and Properties of Si Nanocrystals Embedded in Oxide Matrices,” US Patent (Application No.: US11537423, with D. Yu. (Commercialized by Intellectual Ventures)  

4.        “First-principles Model for Predicting the Evolution of N-type Dopant Concentration and Electrical Activity Profiles in Ultrashallow Junction Formation,” US Patent (Application No.: US11536740), with S. Harrison.  (Commercialized by Intellectual Ventures)