List of Publications
226. D. F. Johnson and E. A. Carter, "First Principles Assessment of Carbon Absorption into FeAl and Fe3Si: Towards Prevention of Cementite Formation and Metal Dusting of Steels," J. Phys. Chem., in press (2010).
225. T. S. Chwee and E. A. Carter, "Cholesky Decomposition within Local Multireference Singles and Doubles Configuration Interaction," J. Chem. Phys., in press (2010).
224. K. A. Marino and E. A. Carter, "The effect of platinum on Al diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetime," Acta Materialia, in press (2010).
223. D. F. Johnson and E. A. Carter, "Hydrogen in Tungsten: Absorption, Diffusion, Vacancy Trapping, and Decohesion," J. Mater. Res., 25, 315 (2010). Online PDF
222. C. Huang and E. A. Carter, "Nonlocal orbital-free kinetic energy density functional for semiconductors," Phys. Rev. B, 81, 045206 (2010). Online PDF
221. D. F. Johnson and E. A. Carter, "First Principles Assessment of Hydrogen Absorption into FeAl and Fe3Si: Towards Prevention of Steel Embrittlement," Acta Materialia, 58, 638 (2010). Online Link (doi: 10.1016/j.actamat.2009.09.042)
220. I. Shin, A. Ramasubramaniam, C. Huang, L. Hung, and E. A. Carter, "Orbital-Free Density Functional Theory Simulations of Dislocations in Aluminum," Philos. Mag., 83, 3195 (2009). Online PDF
219. S. Sharifzadeh, P. Huang, and E. A. Carter, "Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces," J. Phys.: Condens. Matter, 21, 355501 (2009). Online Link
218. L. Hung and E. A. Carter, "Accurate Simulations of Metals at the Mesoscale: Explicit Treatment of 1 Million Atoms with Quantum Mechanics," Chem. Phys. Lett., 475, 163 (2009). Online Link (doi: 10.1016/j.cplett.2009.04.059)
217. J. Chai, V. L. Ligneres, G. Ho, E. A. Carter, and J. D. Weeks, “Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and Si,“ Chem. Phys. Lett., 473, 263 (2009). Online Link (doi: 10.1016/j.cplett.2009.03.064)
216. G. Ho and E. A. Carter, "Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory," J. Comput. Theor. Nanos., 6, 1236 (2009). Online Link
215. N. J. Mosey and E. A. Carter, "Shear Strength of Chromia across Multiple Length Scales from First Principles," Acta Materialia, 57, 2933 (2009). Online Link (doi: 10.1016/j.actamat.2009.03.001)
214. A. Ramasubramaniam, M. Itakura, and E. A. Carter, "Interatomic potentials for hydrogen in α-iron based on density functional theory," Phys. Rev. B, 79, 174101 (2009). Online PDF
213. D. F. Johnson and E. A. Carter, "Structure and Adhesion of MoSi2/Ni Interfaces: Evaluation of MoSi2 as an Alternative Bond Coat Alloy," Surface Science, 603, 1276 (2009). Online Link (doi: 10.1016/j.susc.2009.03.018)
212. D. F. Johnson and E. A. Carter, "Bonding and Adhesion at the SiC/Fe Interface," J. Phys. Chem., 113, 4367 (2009). Online Link
211. I. Milas and E. A. Carter, "Effect of Dopants on Alumina Grain Boundary Sliding: Implications for Creep Inhibition," J. Mater. Sci., 44, 1741 (2009). Online Link (doi: 10.1007/s10853-008-3191-z)
210. S. Sharifzadeh, P. Huang, and E. A. Carter, "All-Electron Embedded Correlated Wavefunction Theory for Condensed Matter Electronic Structure," Chem. Phys. Lett., 470, 347 (2009). Online Link (doi: 10.1016/j.cplett.2009.01.072)
209. K. A. Marino and E. A. Carter, "The effect of platinum on diffusion kinetics in β-NiAl: implications for thermal barrier coating lifetimes," ChemPhysChem, 10, 226 (2009). Online Link (doi: 10.1002/cphc.200800528) Corrigendum
208. N. J. Mosey and E. A. Carter, "Ab initio LDA+U Prediction of the Tensile Properties of Chromia across Multiple Length Scales," J. Mech. Phys. Solids, 57, 287 (2009). Online Link (doi: 10.1016/j.jmps.2008.10.009)
207. C. Huang and E. A. Carter, "Transferable local pseudopotentials for magnesium, aluminum and silicon," Phys. Chem. Chem. Phys., 10, 7109 (2008). Online PDF
206. K. A. Marino and E. A. Carter, "First-Principles Characterization of Ni Diffusion Kinetics in β-NiAl," Phys. Rev. B, 78, 184105 (2008). Online PDF Erratum
205. G. Ho, V. L. Ligneres, and E. A. Carter, "Introducing PROFESS: a new program for orbital-free density functional theory calculations," Comput. Phys. Commun., 179, 839 (2008). Online Link (doi: 10.1016/j.cpc.2008.07.002)
204. A. Ramasubramaniam, M. Itakura, M. Ortiz, and E. A. Carter, "The effect of atomic scale plasticity on hydrogen diffusion in iron: quantum mechanically informed and on-the-fly kinetic Monte Carlo Simulations," J. Mater. Res., 23, 2757 (2008). Online PDF
203. G. Ho, C. Huang, and E. A. Carter, "Describing Metal Surfaces and Nanostructures with Orbital-Free Density Functional Theory," Curr. Opin. Solid State Mater. Sci., 11, 57 (2008). Online Link (doi: 10.1016/j.cossms.2008.06.005)
202. Q. Peng, X. Zhang, L. Hung, E. A. Carter, and G. Lu, "Quantum Simulation of Materials at Micron Scales and Beyond," Phys. Rev. B, 78, 054118 (2008). Online PDF
201. E. A. Carter, "Challenges in Modeling Materials Properties without Experimental Input," Science, 321, 800 (2008). Abstract Full Text
200. K. A. Marino and E. A. Carter, "The effect of platinum on defect formation energies in β-NiAl," Acta Materialia, 56, 3502 (2008). Online Link
199. G. Ho, V. L. Ligneres, and E. A. Carter, "Analytic form for a non-local kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions," Phys. Rev. B, 78, 045105 (2008). Online PDF
198. N. J. Mosey, P. Liao, and E. A. Carter, "Rotationally-Invariant ab initio Evaluation of Coulomb and Exchange Parameters for DFT + U Calculations," J. Chem. Phys., 129, 014103 (2008). Online PDF (Reproduced from J. Chem. Phys. 129(1), 014103-014115, Copyright 2008, American Institute of Physics.)
197. T. S. Chwee, A. B. Szilva, R. Lindh, and E. A. Carter, "Linear Scaling Multireference Singles and Doubles Configuration Interaction," J. Chem. Phys., 128, 224106 (2008). Online PDF (Reproduced from J. Chem. Phys. 128(2), 224106-224114, Copyright 2008, American Institute of Physics.)
196. I. Milas, B. Hinnemann, and E. A. Carter, "Structure of and Ion Segregation to an Alumina Grain Boundary: Implications for Growth and Creep," J. Mater. Res., 23, 1494 (2008). Online PDF
195. P. Huang and E. A. Carter, "Ab initio explanation of tunneling lineshapes for the Kondo impurity state," Nano Letters, 8, 1265 (2008). Online PDF
194. S. Sharifzadeh, P. Huang, and E. A. Carter, "Embedded configuration interaction description of CO on Cu(111): Resolution of the site preference conundrum," J. Phys. Chem. C, 112, 4649 (2008). Online PDF
193. A. Andersen and E. A. Carter, "First-Principles-Derived Kinetics of the Reactions Involved in Low-Temperature Dimethyl Ether Oxidation," Molecular Physics, 106, 367 (2008). Online PDF Erratum
192. P. Huang and E. A. Carter, "Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures," Ann. Rev. Phys. Chem., 59, 261 (2008). Online Link
191. D. F. Johnson and E. A. Carter, "Nonadiabaticity in the iron bcc to hcp phase transformation," J. Chem. Phys., 128, 104703 (2008). Online PDF (Reproduced from J. Chem. Phys. 128(10), 104703-104709, Copyright 2008, American Institute of Physics.)
190. A. Ramasubramaniam and E. A. Carter, “Coupled quantum-atomistic and quantum-continuum mechanics methods in materials research,” Materials Research Society Bulletin, 32, 913 (2007). Online PDF
189. N. J. Mosey and E. A. Carter, “Ab initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations,” Phys. Rev. B., 76, 155123 (2007). Online PDF
188. G. Ho, M.T. Ong, K.J. Caspersen and E. A. Carter, “Energetics and Kinetics of Vacancy Diffusion and Aggregation in Shocked Aluminum via Orbital-Free Density Functional Theory,” PhysChemChemPhys, 9, 4951 (2007). (Cover Article) Online PDF
187. B. Hinnemann and E. A. Carter, “Adsorption of Al, O, Hf, Y, Pt, and S atoms on alpha-Al2O3(0001), “ J. Phys. Chem. C, 111, 7105 (2007). (Cover Article) Online PDF
186. K. M. Carling and E. A. Carter, “Effects of segregating elements on the adhesive strength and structure of the α-Al2O3/β-NiAl interface,” Acta Materialia, 55, 2791 (2007). Online PDF
185. K. Niedfeldt, P. Nordlander, and E. A. Carter, "Prediction of structure-dependent charge transfer rates for a Li atom outside of a Si (001) surface," Surface Science Letters, 601, L29 (2007). Online PDF
184. Donald F. Johnson, D.E. Jiang, and E. A. Carter, "Structure, Magnetism, and Adhesion at Cr/Fe Interfaces from Density Functional Theory," Surface Science, 601, 699 (2007).
Online PDF
183. Kristen A. Marino and E. A. Carter, "The effects of platinum on thermal barrier coating performance," MHPCC Application Briefs, 10 (2006). Online PDF
182. Berit Hinnemann and E. A. Carter, "Understanding aluminum oxide growth in thermal barrier coatings," MHPCC Application Briefs, 12 (2006). Online PDF
181. D.E. Jiang and E. A. Carter, "Prediction of a Highly Activated State of CO Adsorbed on an Al/Fe(100) Bimetallic Surface" J. Phys.Chem B, 110, 22213 (2006). Online PDF
180. K. Niedfeldt, E. A. Carter and P. Nordlander, "Influence of surface band gaps on the lifetimes of charge transfer states," Surface Science, 600, 291 (2006). Online PDF
179. P. Huang and E. A. Carter, "Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter," J. Chem. Phys, 125, 084102 (2006). Online PDF (Reproduced from J. Chem. Phys. 125(8), 084102-084115, Copyright 2006, American Institute of Physics.)
178. K. Niedfeldt, P. Nordlander, and E. A. Carter, "Mechanism of enhanced broadening of the ionization level of Li outside transition metal surfaces," Phys. Rev. B., 74, 115109 (2006). Online PDF
177. P. Huang and E. A. Carter, "Local electronic structure around a single Kondo impurity," Nano Letters, 6, 1146 (2006). (Cover Article) Online PDF
176. R. L. Hayes, G.S. Ho, M. Ortiz, and E. A. Carter, "Prediction of dislocation nucleation during nanoindentation of AlʒMg by the orbital-free density functional theory local quasicontinuum method," Phil. Mag., 86, 2343 (2006). Online PDF
175. K. M. Carling, W. Glover, H. Gunaydin, T. Mitchell and E. A. Carter, "Comparison of S, Pt, and Hf Adsorption on NiA1(110)," Surf. Sci., 600, 2079 (2006). Online PDF
174. E. A. A. Jarvis and E. A. Carter, "A Nanoscale Mechanism of Fatigue in Ionic Solids," Nano Letters, 6, 505 (2006). Online PDF
173. A. Lew, K. Caspersen, E. A. Carter and M. Ortiz, " Quantum Mechanics Based Multiscale Modeling of Stress-Induced Phase Transformations in Iron,"
J. Mech. Phys. Solids, 54, 1276 (2006). Online PDF
172. A. Andersen and E. A. Carter, "Insight into Selected Reactions in Low-Temperature Dimethy Ether Combustion from Børn-Oppenheimer Molecular Dynamics," J. Phys. Chem., 110, 1393 (2006). Online PDF
171. E.A. Carter and P. J. Rossky, "Editorial on Theoretical Chemistry,"
Acc. Chem. Res., 39, 71 (2006). Online PDF
170. R.L. Hayes and E.A. Carter, "Atomic Origin of Hysteresis During Cyclic Loading of Si Due to Bond Rearrangements at the Crack Surfaces," J. Chem. Phys., 123, 244704(2005). Online PDF (Reproduced from J. Chem. Phys. 123(24), 244704-244708, Copyright 2005, American Institute of Physics.)
169. V. Cocula, C. J. Pickard, and E. A. Carter, "Ultrasoft Spin-Dependent Pseudopotentials," J. Chem. Phys., 123, 214101 (2005). Online PDF (Reproduced from J. Chem. Phys. 123(21), 214101-214111, Copyright 2005, American Institute of Physics.)
168. D. E. Jiang and E. A. Carter, "Effects of Alloying on the Chemistry of CO and H2S on Fe Surfaces," J. Phys. Chem. B., 109, 20469-20478 (2005). Online PDF
167. D. E. Jiang and E. A. Carter, "First Principles Study of the Interfacial Adhesion between SiO2 and MoSi2," Phys. Rev. B, 72, 165410 (2005). Online PDF
166. D. E. Jiang and E. A. Carter, "Prediction of Strong Adhesion at the MoSi2/Fe Interface," Acta Materialia, 53, 4489 (2005). Online PDF
165. B. Zhou and E. A. Carter, "First Principles Local Pseudopotential for Silver: Towards Orbital-Free Density Functional Theory for Transition Metals," J. Chem. Phys., 122, 184108 (2005). Online PDF (Reproduced from J. Chem. Phys. 122(18), 184108, Copyright 2005, American Institute of Physics.)
164. R. L. Hayes, M. Fago, M. Ortiz, and E. A. Carter, "Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasicontinuum Method," Multiscale Modeling and Simulation, 4, 359(2005). OnlinePDF Erratum
163. V. Lignères and E. A. Carter, "Introduction to Orbital-Free Density Theory," in Handbook of Materials Modeling, S.Yip (Ed.), p.137-148 , (2005). OnlinePDF
162. D. E. Jiang and E. A. Carter, "First principles study of H2S adsorption and dissociation on Fe(110)," Surf. Sci., 583, 60 (2005). OnlinePDF
161. K. J. Caspersen and E. A. Carter, "Finding Transition States for Crystalline Solid-Solid Phase Transformations," Proc. Natl. Acad. Sci., 102, 6738 (2005). OnlinePDF
160.D. E. Jiang and E. A. Carter, " Carbon atom adsorption on and diffusion into Fe(110) and Fe(100) from first principles," Phys. Rev. B 71, 045402 (2005). OnlinePDF
159. B. Zhou, V. Ligneres, and E. A. Carter, "Improving the Orbital-Free Density Functional Theory Description of Covalent Materials," J. Chem. Phys. 122, 044103 (2005). OnlinePDF (Reproduced from J. Chem. Phys. 122(4), 044103-044112, Copyright 2005, American Institute of Physics.)
158. D. E. Jiang and E. A. Carter, "Adsorption, Diffusion, and Dissociation of H2S on Fe(100) from First Principles," J. Phys. Chem., 108, 19140 (2004). OnlinePDF
157. D. E. Jiang and E. A. Carter, "Chemistry of Gun Tub Erosion from First Principles," MHPCC Application Briefs, 16 (2004).OnlinePDF
156. K. M. Carling and E. A. Carter, "Improving Interface Adhesion of Jet Engine Thermal Barrier Coatings," MHPCC Application Briefs, 14 (2004). OnlinePDF
155. S. Serebrinsky, E. A. Carter, and M. Ortiz, "A quantum-mechanically informed continuum model of hydrogen embrittlement," J. Mech. Phys. Sol., 52, 2403 (2004). OnlinePDF
154. D. E. Jiang and E. A. Carter, "Adsorption and Dissociation of CO on Fe(110) from First Principles," Surface Science, 570, 167-177 (2004). Online PDF
153. M. Fago, R. L. Hayes, E. A. Carter, and M. Ortiz "Density Functional Theory Based Local Quasicontinuum Method: Prediction of Dislocation Nucleation," Phys. Rev. B 70, 100102(R) (2004). OnlinePDF
152. K. J. Caspersen, A. Lew, M. Ortiz, E. A. Carter, "Importance of Shear in the bcc-to-hcp Transformation in Iron," Phys. Rev. Lett., 93,115501 (2004). OnlinePDF
151. D. E. Jiang and E. A. Carter, "First Principles Assessment of Ideal Fracture Energies of Materials with Mobile Impurities: Implications for Hydrogen Embrittlement of Metals," Acta Materialia, 52, 4801 (2004). OnlinePDF
150. E. Aprà, E. A. Carter, and A. Fortunelli, "On the Separability Between Valence and Conduction Bands in Transition Metal Clusters," Int. J. Quant. Chem., 100, 277 (2004). OnlinePDF
149. K. Niedfeldt, E. A. Carter, P. Nordlander, "First principles resonance widths for Li near an Al(001) surface: Predictions of scattered ion neutralization probabilities," J. Chem. Phys., 121, 3751 (2004). OnlinePDF (Reproduction from J. Chem. Phys. 121(8), 3751-3755, Copyright 2004, American Institute of Physics.)
148. D. E. Jiang and E. A. Carter, "Diffusion of interstitial hydrogen into and through bcc Fe from first principles," Phys. Rev. B, 70, 064102 (2004). OnlinePDF
147. M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, "Oligoacenes. Theoretical Prediction of an Open Shell Singlet Ground State and a Constant, Semiconductor Type HOMO-LUMO Gap," J. Am. Chem. Soc., 126, 7416 (2004). Erratum: J. Am. Chem Soc.., 126, 10493 (2004). OnlinePDF PDF2
146. A. Arya and E. A. Carter, "Structure, bonding, and adhesion at the ZrC(100)/Fe(110) interface from first principles," Surf. Sci., 560, 103 (2004). OnlinePDF
145. R. L. Hayes, M. Ortiz, and E. A. Carter, "Universal binding-energy relation for crystals that accounts for surface relaxation," Phys. Rev. B, 69, 172104 (2004). OnlinePDF
144. R. Puthenkovilakam, E. A. Carter, and J. P. Chang, "First-principles exploration of alternative gate dielectrics: Electronic structure of ZrO2 Si and ZrSiO4 Si interfaces," Phys. Rev. B, 69, 155329 (2004). OnlinePDF
143. E. A. Carter and D. Walter, "Reduced scaling electron correlation methods," In von Ragué Schleyer P, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer III HF, Schreiner PR, editors, Encyclopedia of Computational Chemistry (online edition). John Wiley & Sons, Ltd, Chichester, UK. DOI: 10.1002/0470845015.cu0024 Article online posting date: (15th April 2004). OnlinePDF
142. B. Zhou, Y.A. Wang, and E.A. Carter, "Transferable Local Pseudopotentials Derived via Inversion of the Kohn-Sham Equations in a Bulk Environment," Phys. Rev. B, 69 125109 (2004). OnlinePDF
141. V. Cocula and E. A. Carter, "Breakdown of the pseudopotential approximation for magnetic systems: Predicting magnetic quenching at the V(001) surface with spin-dependent pseudopotentials," Phys. Rev. B, 69, 052404 (2004). OnlinePDF
140. A. Venkatnathan, A. B. Szilva, D. Walter, R. J. Gdanitz, and E.A. Carter, "Size Extensive Modification of Local Multireference Configuration Interaction," J. Chem. Phys., 120, 1693 (2004). OnlinePDF (Reproduction from J. Chem. Phys. 120(4), 1693-1704, Copyright 2004, American Institute of Physics.)
139. D.E. Jiang and E. A. Carter, "Adsorption and Diffusion Energetics of Hydrogen Atoms on Fe(110) from First Principles" Surf. Sci, 547, 85 (2003). OnlinePDF
138. A. Andersen and E. A. Carter, "Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate," J. Phys. Chem. A, 107, 9463 (2003). OnlinePDF
137. V. Cocula, F. Starrost, S.C. Watson, and E.A. Carter, "Spin-Dependent Pseudopotentials in the Solid State Environment: Applications to Ferromagnetic and Antiferromagnetic Metals," J. Chem. Phys., 119 , 7659 (2003). OnlinePDF (Reproduction from J. Chem. Phys. 119(15), 7659-7671, Copyright 2003, American Institute of Physics.)
136. D. E. Jiang and E. A. Carter, "Carbon Dissolution and Diffusion in Ferrite and Austenite from First Principles," Phys. Rev. B, 67, 214103 (2003). OnlinePDF
135. A. Andersen and E. A. Carter, "A Hybrid Density Functional Theory Study of the Low-Temperature Dimethyl Ether Combustion Pathways I: Chain-propagation," Israel J. of Chem, 42, 245 (2003). Online
PDF
134. A. Arya and E. A. Carter, "Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles," J. Chem. Phys., 118, 8982 (2003). Erratum: J. Chem. Phys. 120, 1142 (2004). OnlinePDF (Reproduction from J. Chem. Phys. 120(19), 8982-8996, Copyright 2003, American Institute of Physics.)
133. D. Walter, A. Venkatnathan, and E. A. Carter, "Local Correlation in the Virtual Space in Multireference Singles and Doubles Configuration Interaction," J. Chem. Phys., 118, 8127 (2003). OnlinePDF (Reproduction from J. Chem. Phys. 118(18), 8127-8139, Copyright 2003, American Institute of Physics.)
132. K. M. Carling and E. A. Carter, "Orbital-free density functional theory calculations of the properties of Al, Mg and Al-Mg crystalline phases," Mod. Sim. Mat. Sci. Eng., 11 , 339 (2003). OnlinePDF
131. W. C. Chiou, Jr., and E. A. Carter, "Structure and stability of Fe3C-cementite surfaces from first principles," Surf. Sci., 530, 87 (2003). OnlinePDF
130. E. A. A. Jarvis and E. A. Carter, "Exploiting Covalency to Enhance Metal-Oxide and Oxide-Oxide Adhesion at Heterogeneous Interfaces," J. of the Am. Ceramic Society, 86, 373 (2003). OnlinePDF
129. Emily A. Jarvis and Emily A. Carter, "How Quantum Mechanics Can Impact Jet Engines: Improving Aircraft Design at the Nanoscale," High Performance Computing contributions to DoD Mission Success: 2002, March 2003. OnlinePDF
128. E. A. A. Jarvis and E. A. Carter, "Use of Covalently-bonded Ceramics in Jet Engine Thermal Barrier Coatings," MHPCC Application Briefs, 4 (2002). OnlinePDF
127. A. Andersen and E. A. Carter, "First-Principles Dynamics Study along the Reaction Path of C2H5 + O2 C2H4 + HO2 : Evidence for Vibronic State Mixing," J. Phys. Chem. A., 106, 9672 (2002). OnlinePDF
126. E. A. A. Jarvis and E. A. Carter, "An Atomic Perspective of a Doped Metal-Oxide Interface," J. Phys. Chem. B, 106, 7995 (2002). OnlinePDF
125. E. A. Jarvis and E. A. Carter, "Importance of Open-Shell Effects in Adhesion at Metal-Ceramic Interfaces," Phys. Rev. B, 66, 100103 (2002). OnlinePDF
124. D. Walter, A. Szilva, K. Niedfeldt, and E. A. Carter, "Local Weak Pairs Pseudospectral Multireference Configuration Interaction," J. Chem. Phys., 117, 1982 (2002). OnlinePDF (Reproduction from J. Chem. Phys. 117(5), 1982-1993, Copyright 2002, American Institute of Physics.)
123. T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, "Reply to the Comment on 'Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles', Phys. Rev. Lett., 86, 5954 (2001) by Klüner et al." Phys. Rev. Lett., 88, 209702 (2002). OnlinePDF
122. F. Starrost and E. A. Carter, "Modeling the Full Monty: Baring the Nature of Surfaces Across Time and Space," Surf. Sci. Millenium Issue, 500, 323 (2002). OnlinePDF
121. E. A. Jarvis and E. A. Carter, "The Role of Reactive Elements in the Bond Coat for Thermal Barrier Coatings," Comp. Sci. Eng., 4, 33 (2002). OnlinePDF
120. T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, "Periodic Density Functional Embedding Theory for Complete Active Space Self-Consistent Field and Configuration Interaction Calculations: Ground and Excited States," J. Chem. Phys. 116, 42 (2002). OnlinePDF (Reproduction from J. Chem. Phys. 116(1), 42-54, Copyright 2002, American Institute of Physics.)
119. E. A. Jarvis and E. A. Carter, "Improving Jet Engine Turbine Thermal Barrier Coatings via Reactive Element Addition to the Bond Coat Alloy," MHPCC Application Briefs, 2 (2001). OnlinePDF
118. F. Starrost, H. Kim, S. C. Watson, E. Kaxiras, and E. A. Carter, "Density Functional Theory Modeling of Bulk Magnetism with Spin-Dependent Pseudopotentials," Phys. Rev. B, 64, 235105 (2001). OnlinePDF
117. D. Walter and E. A. Carter, "Multireference Weak Pairs Local Configuration Interaction: Efficient Calculations of Bond Breaking," Chem.Phys. Lett., 346, 177 (2001).OnlinePDF
116. F. Starrost and E. A. Carter, "Quantum Structural Methods for the Solid State and Surfaces," in the Encyclopedia of Chemical Physics and Physical Chemistry, J. H. Moore and N. Spencer, Eds. (Institute of Physics), 2, 1947 (2001). OnlinePDF
115. E. A. A. Jarvis, A. Christensen, and E. A. Carter, "Weak Bonding of Alumina Coatings on Ni(111)," Surf. Sci., 487, 55 (2001). OnlinePDF
114. T. Kluener, N. Govind, Y. A. Wang, and E. A. Carter, "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles," Phys. Rev. Lett., 86, 5954 (2001). OnlinePDF
113. E. A. A. Jarvis and E. A. Carter, "Metallic Character of the Al2O3(0001)-( Ö 31 ´ Ö 31)R ± 9 o Surface Reconstruction," J. Phys. Chem. B, 105, 4045 (2001). OnlinePDF
112. A. Christensen and E. A. Carter, "Adhesion of Ultrathin ZrO2(111) Films on Ni(111) from First Principles," J. Chem. Phys, 114, 5816 (2001). OnlinePDF (Reproduction of J. Chem. Phys. 114(13), 5816-5831, Copyright 2001, American Institute of Physics.)
111. A. Christensen, E. A. A. Jarvis, and E. A. Carter, "Atomic-Level Properties of Thermal Barrier Coatings: Characterization of Metal-Ceramic Interfaces," in Chemical Dynamics in Extreme Environments, edited by R. A. Dressler, Advanced Series in Physical Chemistry, 11, Series Editor: C. Y. Ng (World Scientific, Singapore, 2001), pp 490-546. OnlinePDF
110. R. L. Hayes, E. Fattal, N. Govind, and E. A. Carter, "Long Live Vinylidene! A New View of the H2C=C → HCCH Rearrangement from Ab Initio Molecular Dynamics," J. Am. Chem. Soc., 123, 641 (2001). OnlinePDF
109. E. A. A. Jarvis, R. L. Hayes, and E. A. Carter, "Effects of Oxidation on the Nanoscale Mechanisms of Crack Formation in Aluminum," ChemPhysChem, 2, 55 (2001). OnlinePDF
108. A. Christensen and E. A. Carter, "First Principles Characterization of a Hetero-Ceramic Interface: ZrO2(001) Deposited on an a -Al2O3(1102) Substrate," Phys. Rev. B, 62, 16968 (2000). OnlinePDF
107. Y. A. Wang and E. A. Carter, "Orbital-Free Kinetic Energy Density Functional Theory," in "Theoretical Methods in Condensed Phase Chemistry," S. D. Schwartz, Ed., within the series "Progress in Theoretical Chemistry and Physics," Kluwer, 117-84 (2000). OnlinePDF
106. E. A. Jarvis and E. A. Carter, "Jet Engine Turbine Thermal Barrier Coating Analysis," MHPCC Application Briefs, 8 (2000). OnlinePDF
105. E. A. Carter, "Orbital-Free Density Functional Theory Dynamics: Evolution of Thousands of Atoms with Quantum Forces," in Advances in Compuational Engineering and Sciences, edited by S. N. Atluri and F. W. Brust, 1967 (Tech Science Press, Palmdale, 2000). OnlinePDF
104. S. C. Watson and E. A. Carter, "Linear Scaling Parallel Algorithms for the First Principles Treatment of Metals," Comp. Phys. Comm., 128, 67 (2000). OnlinePDF
103. E. A. A. Jarvis, E. Fattal, A. J. R. da Silva, and E. A. Carter, "Characterization of Photoionization Intermediates via Ab Initio Molecular Dynamics," J. Phys. Chem. A, 104, 2333 (2000). OnlinePDF
102. E. Fattal and E. A. Carter, "Ab Initio Reaction Energetics of Phosgene Decomposition by Zn2+ and Ni Atoms: Implications for Gas Mask Filters," J. Phys. Chem. A, 104, 2248 (2000). (Cover Article ) OnlinePDF
101. E. A. Carter and E. B. Stechel, "Tribute to William Andrew Goddard III," J. Phys. Chem. A, 104, 2145 (2000). OnlinePDF
100. E. A. Asche and E. A. Carter, "Thermal Degradation of Ceramic Interfaces," MHPCC Application Briefs, 13 (1999). OnlinePDF
99. Y. A. Wang, N. Govind, and E. A. Carter, "Orbital-Free Kinetic-Energy Density Functionals with a Density-Dependent Kernel," Phys. Rev. B, 60, 16350 (1999). Erratum: Phys. Rev. B, 64, 089903-1 (2001). OnlinePDF
erratum
98. Y. A. Wang and E. A. Carter, "Improved Lower Bounds for Uncertainty-like Relationships in Many-Body Systems," Phys. Rev. A, 60, 4153 (1999). OnlinePDF
97. F. Terstegen, E. A. Carter, and V. Buss, "Interconversion Pathways of the Protonated b -Ionone Schiff Base – An Ab Initio Molecular Dynamics Study," Int. J. Quant. Chem., 75, 141 (1999). OnlinePDF
96. N. Govind, Y. A. Wang, and E. A. Carter, "Electronic Structure Calculations by First Principles Density-Based Embedding of Explicitly Correlated Systems," J. Chem. Phys., 110, 7677 (1999). OnlinePDF (Reproduction of J. Chem. Phys. 110(16), 7677-7688, Copyright 1999, American Institute of Physics.)
95. H. H. Wadleigh III, I. V. Ionova, and E. A. Carter, "Generalized Symmetric Rayleigh-Ritz Procedure Applied to the Closed Shell Hartree-Fock Problem," J. Chem. Phys., 110, 4152 (1999).
OnlinePDF (Reproduction of J. Chem. Phys. 110(9), 4152-4164, Copyright 1999, American Institute of Physics.)
94. N. Rom, E. Fattal, A. K. Gupta, E. A. Carter, and D. Neuhauser, "Shifted-Contour Auxiliary-Field Monte Carlo for Molecular Electronic Structure," J. Chem. Phys., 109, 8241 (1998). OnlinePDF (Reproduction of J. Chem. Phys. 109(19), 8241-8248, Copyright 1998, American Institute of Physics.)
93. S. C. Watson and E. A. Carter, "Spin-Dependent Pseudopotentials," Phys. Rev. B, 58, R13309 (1998). OnlinePDF
92. Y. A. Wang, N. Govind, and E. A. Carter, "Orbital-Free Kinetic Energy Functionals for the Nearly-Free Electron Gas," Phys. Rev. B, 58, 13465 (1998). Erratum: Phys. Rev. B, 64, 129901-1 (2001). OnlinePDF
erratum
91. N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter, "Accurate Ab Initio Energetics of Extended Systems via Explicit Correlation Embedded in a Density Functional Environment," Chem. Phys. Lett., 295, 129 (1998). OnlinePDF
90. A. Christensen and E. A. Carter, "First Principles Study of the Surfaces of Zirconia," Phys. Rev. B, 58, 8050 (1998). OnlinePDF
89. C. C. Tazartes, C. R. Anderson, and E. A. Carter, "Automated Selection of Optimal Gaussian Fits to Arbitrary Functions in Electronic Structure Theory," J. Comp. Chem., 19, 1300 (1998). OnlinePDF
88. B. E. Koel, D. A. Blank, and E. A. Carter, "Thermpochemistry of the Selective Dehydrogenation of Cyclohexane to Benzene on Pt Surfaces," J. Mol. Catal A: Chemical., 131, 39 (1998). OnlinePDF
87. A.J. R. da Silva, J. W. Pang, E. A. Carter, and D. Neuhauser, "Anharmonic Vibrations via Filter Diagonalization of Ab Initio Dynamics Trajectories," J. Phys. Chem. A., 102, 881 (1998). OnlinePDF
86. S. Watson, B. J. Jesson, E. A. Carter, and P. A. Madden, "Ab Initio Pseudopotentials for Orbital-Free Density Functionals," Europhys. Lett., 41, 37 (1998). OnlinePDF
85. E. Fattal, M. R. Radeke, G. Reynolds, and E. A. Carter, "Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH3 on Si(100)-2x1," J. Phys. Chem. B, 101, 8658 (1997). OnlinePDF
84. M. R. Radeke and E. A. Carter, "Ab Initio Dynamics of Surface Chemistry," Ann. Rev. Phys. Chem., 48, 243 (1997). OnlinePDF
83. A. J. R. da Silva, H.-Y. Cheng, D. A. Gibson, K. L. Sorge, Z. Liu, and E. A. Carter, "Limitations of Ab Initio Molecular Dynamics Simulations of Simple Reactions: F+ H2 as a Prototype," Spectrochimica Acta Part A, 53, 1285 (1997). OnlinePDF
82. D. A. Gibson and E. A. Carter, "Ab Initio Molecular Dynamics of Pseudorotating Li5," Chem. Phys. Lett., 271, 266 (1997). OnlinePDF
81. A. J. R. da Silva, M. R. Radeke, and E. A. Carter, "Ab Initio Molecular Dynamics of H2 Desorption from Si(100)-2x1," Surf. Sci. Lett., 381, L628 (1997). OnlinePDF
80. G. Reynolds and E. A. Carter, "Removal of the Bottleneck in Local Correlation Methods," Chem. Phys. Lett., 265, 660 (1997). OnlinePDF
79. M. R. Radeke and E. A. Carter, "An Ab Initio-Derived Kinetic Monte Carlo Model of H2 Desorption from Si(100)-2x1," Phys. Rev. B, 55, 4649 (1997). OnlinePDF
78. D. A. Gibson and E. A. Carter, "Generalized Valence Bond Molecular Dynamics at Constant Temperature," Mol. Phys., 89, 1265 (1996). OnlinePDF
77. I. V. Ionova and E. A. Carter, "Error Vector Choice in the Direct Inversion in the Iterative Subspace Method," J. Comp. Chem., 17, 1836 (1996). OnlinePDF
76. G. Reynolds, T. J. Martinez, and E. A. Carter, "Local Weak Pairs Spectral and Pseudospectral Singles and Doubles Configuration Interaction," J. Chem. Phys., 105, 6455 (1996). OnlinePDF (Reproduction from J. Chem. Phys. 105(15), 6455-6470, Copyright 1996, American Institute of Physics.)
75. M. R. Radeke and E. A. Carter, "A Dynamically and Kinetically Consistent Mechanism for H2 Adsorption/Desorption from Si(100)-2x1," Phys. Rev. B, 54, 11803 (1996). OnlinePDF
74. L. E. Carter and E. A. Carter, " Simulated Reaction Dynamics of F Atoms on Partially Fluorinated Si(100) Surfaces," Surf. Sci., 360, 200 (1996). OnlinePDF
73. M. R. Radeke and E. A. Carter, "Ab Initio Explanation of the Apparent Violation of Detailed Balance for H2 Adsorption/Desorption from Si(100)," Surf. Sci., 355, L289 (1996). OnlinePDF
72. L. E. Carter and E. A. Carter, "Ab Initio-Derived Dynamics for F2 Reactions with Partially Fluorinated Si(100) Surfaces: Translational Activation as a Possible Etching Tool," J. Phys. Chem., 100, 873 (1996). OnlinePDF
71. T. J. Martinez and E. A. Carter, "Pseudospectral Methods Applied to the Electron Correlation Problem," in Modern Electronic Structure Theory Part II, D. R. Yarkony, editor, Advanced Series in Physical Chemistry, Vol. 2, pp 1132-1165 (World Scientific, Singapore, 1995). OnlinePDF
70. I. V. Ionova and E. A. Carter, "DIIS-Induced Acceleration of the Ridge Method for Finding Transition States," J. Chem. Phys., 103, 5437 (1995). OnlinePDF (Reproduction from J. Chem. Phys. 103(13), 5437-5441, Copyright 1995, American Institute of Physics.)
69. T. J. Martinez and E. A. Carter, "Pseudospectral Correlation Methods on Distributed Memory Parallel Architectures," Chem. Phys. Lett., 241, 490 (1995). OnlinePDF
68. D. A. Gibson, I. V. Ionova, and E. A. Carter, "Comparison of Car-Parrinello and Born-Oppenheimer Generalized Valence Bond Molecular Dynamics," Chem. Phys. Lett., 240, 261 (1995). OnlinePDF
67. T. J. Martinez and E. A. Carter, "Pseudospectral Multi-Reference Single and Double Excitation Configuration Interaction," J. Chem. Phys., 102, 7564 (1995). OnlinePDF (Reproduction of J. Chem. Phys. 102(19), 7564-7572, Copyright 1995, American Institute of Physics.)
66. T.-M. Chang and E. A. Carter, "Structures and Growth Mechanisms for Heteroepitaxial Fcc(111) Thin Metal Films," J. Phys. Chem., 99, 7637 (1995). OnlinePDF
65. Z. Liu, L. E. Carter, and E. A. Carter, "Full Configuration Interaction Molecular Dynamics of Na2 and Na3," J. Phys. Chem., 99, 4355 (1995). OnlinePDF
64. M. R. Radeke and E. A. Carter, "Interfacial Strain-Enhanced Reconstruction of Au Multilayer Films on Rh(100)," Phys. Rev. B, 51, 4388 (1995). OnlinePDF
63. I. V. Ionova and E. A. Carter, "Orbital-Based Direct Inversion in the Iterative Subspace for the Generalized Valence Bond Method," J. Chem. Phys., 102, 1251 (1995). OnlinePDF (Reproduction from J. Chem. Phys. 102(3), 1251-1256, Copyright 1995, American Institute of Physics.)
62. L. E. Carter and E. A. Carter, "F2 Reaction Dynamics with Defective Si(100): Defect-Insensitive Surface Chemistry," Surf. Sci., 323, 39 (1995). OnlinePDF
61. T.-M. Chang and E. A. Carter, "Mean Field Theory of Heteroepitaxial Thin Metal Film Morphologies," Surf. Sci., 318, 187 (1994). OnlinePDF
60. G. G. Reynolds and E. A. Carter, "Bimetallic Thermochemistry: Perturbations in M-H and M-C Bond Strengths Due to the Presence of M'," J. Phys. Chem., 98, 8144 (1994). OnlinePDF
59. L. E. Carter and E. A. Carter, "The Influence of Single Atomic Height Steps on F2 Reactions with Si(100)-2x1," J. Vac. Sci. Tech. A, 12, 2235 (1994). OnlinePDF
58. C. J. Wu, I. V. Ionova, and E. A. Carter, "First Principles-Derived Rate Constants for H Adatom Surface Diffusion on Si(100)-2x1," Phys. Rev. B, 49, 13488 (1994). OnlinePDF
57. I. V. Ionova and E. A. Carter, "O(N3) Scaling of Two-Electron Integrals During Molecular Geometry Optimization," J. Chem. Phys., 100, 6562 (1994). OnlinePDF (Reproduction from J. Chem. Phys. 100(9), 6562-6569, Copyright 1994, American Institute of Physics.)
56. T. J. Martinez and E. A. Carter, "Pseudospectral Møller-Plesset Perturbation Theory Through Third Order," J. Chem. Phys., 100, 3631 (1994). OnlinePDF (Reproduction from J. Chem. Phys. 100(5), 3631-3638, Copyright 1994, American Institute of Physics.)
55. L. E. Carter, S. Khodabandeh, P. C. Weakliem, and E. A. Carter, "First Principles-Derived Dynamics of F2 Reactive Scattering on Si(100)-2x1," J. Chem. Phys., 100, 2277 (1994). OnlinePDF (Reproduction from J. Chem. Phys. 100(3), 2277-2288, Copyright 1994, American Institute of Physics.)
54. B. Hartke and E. A. Carter, "Ab Initio Molecular Dynamics Simulated Annealing at the Generalized Valence Bond Level: Application to a Small Nickel Cluster," Chem. Phys. Lett., 216, 324 (1993). OnlinePDF
53. D. A. Gibson and E. A. Carter, "Time-Reversible Multiple Time Scale Ab Initio Molecular Dynamics," J. Phys. Chem., 97, 13429 (1993). OnlinePDF
52. C. J. Wu, I. V. Ionova, and E. A. Carter, "Ab Initio H2 Desorption Pathways for H/Si(100): The Role of SiH2(a)," Surf. Sci., 295, 64 (1993). OnlinePDF
51. L. E. Carter, P. C. Weakliem, and E. A. Carter, "Temperature and Composition Dependent Structures of SixGe1-x/Si and SixGe1-x/Ge Superlattices," J. Vac. Sci. Tech. A, 11, 2059 (1993).
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50. T. J. Martinez and E. A. Carter, "Pseudospectral Double Excitation Configuration Interaction," J. Chem. Phys., 98, 7081 (1993). OnlinePDF (Reproduction from J. Chem. Phys. 98(9), 7081-7085, Copyright 1993, American Institute of Physics.)
49. S. Khodabandeh and E. A. Carter, "Methyl Substitution in Carbenes: Lack of Steric or Hyperconjugative Stabilization Effects on the CH3CH Singlet-Triplet Splitting," J. Phys. Chem., 97, 4360 (1993). OnlinePDF
48. B. C. Bolding and E. A. Carter, "Two-dimensional Metallic Adlayers: Dispersion versus Island Formation," in "On Clusters and Clustering, From Atoms to Fractals," P. J. Reynolds, ed.; in the series "Random Processes and Materials," (Elsevier, Amsterdam, 1993), 167. OnlinePDF
47. I. V. Ionova and E. A. Carter, "Ridge Method for Finding Saddle Points on Potential Energy Surfaces," J. Chem. Phys., 98, 6377 (1993). OnlinePDF (Reproduction from J. Chem. Phys. 98(8), 6377-6386, Copyright 1993, American Institute of Physics.)
46. H. Wang and E. A. Carter, "Metal-Metal Bonding in Engel-Brewer Intermetallics: Anomalous Charge Transfer in ZrPt3," J. Am. Chem. Soc., 115, 2357 (1993). OnlinePDF
45. P. C. Weakliem and E. A. Carter, "Surface Chemical Reactions Studied via Ab Initio-Derived Molecular Dynamics Simulations: Fluorine Etching of Si(100)," J. Chem. Phys., 98, 737 (1993). OnlinePDF (Reproduction from J. Chem. Phys. 98(1), 737-745, Copyright 1993, American Institute of Physics.)
44. B. Hartke, D. A. Gibson, and E. A. Carter, "Multiple Time Scale Hartree-Fock Molecular Dynamics," Int. J. Quantum Chem., 45, 59 (1993). OnlinePDF
43. B. C. Bolding and E. A. Carter, "Minimization of Periodic Boundary-Induced Strain in Interface Simulations," Molecular Simulation, 9, 269 (1992). OnlinePDF
42. B. Hartke and E. A. Carter, "Ab Initio Molecular Dynamics with Correlated Molecular Wavefunctions: Generalized Valence Bond Molecular Dynamics and Simulated Annealing," J. Chem. Phys., 97, 6569 (1992). OnlinePDF (Reproduction from J. Chem. Phys. 97(9), 6569-6578, Copyright 1992, American Institute of Physics.)
41. C. J. Wu and E. A. Carter, "Anisotropic Diffusion of Hydrogen Atoms on the Si(100)-2x1 Surface," Phys. Rev. B, 46, 4651 (1992). OnlinePDF
40. T. J. Martinez, A. Mehta, and E. A. Carter, "Pseudospectral Full Configuration Interaction," J. Chem. Phys., 97, 1876 (1992). (5 Erratum: 99, 4238 (1993). OnlinePDF (Reproduction from J. Chem. Phys. 97(3), 1876-1880, Copyright 1992, American Institute of Physics.)
39. P. C. Weakliem, C. J. Wu, and E. A. Carter, "First Principles-Derived Dynamics of a Surface Reaction: Fluorine Etching of Si(100)," Phys. Rev. Lett., 69, 200 (1992). (4 Erratum: 69, 1475 (1992).
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38. P. C. Weakliem and E. A. Carter, "Surface and Bulk Equilibrium Structures of Silicon-Germanium Alloys from Monte Carlo Simulations," Phys. Rev. B, 45, 13458 (1992). OnlinePDF
37. C. J. Wu and E. A. Carter, "Structures and Adsorption Energetics of Chemisorbed Fluorine Atoms on Si(100)-2x1," Phys. Rev. B, 45, 9065 (1992). OnlinePDF
36. B. C. Bolding and E. A. Carter, "Effect of Strain on Thin Film Growth: Deposition of Ni on Ag(100)," Surface Sci., 268, 142 (1992). OnlinePDF
35. P. C. Weakliem and E. A. Carter, "Constant Temperature Molecular Dynamics Simulations of Si(100) and Ge(100): Equilibrium Structures and Short-Time Behaviour," J. Chem. Phys., 96, 3240 (1992). OnlinePDF (Reproduction from J. Chem. Phys. 96(4), 3240-3250, Copyright 1992, American Institute of Physics.)
34. B. Hartke and E. A. Carter, "Spin Eigenstate-Dependent Hartree-Fock Molecular Dynamics," Chem. Phys. Lett., 189, 358 (1992). OnlinePDF
33. H. Wang and E. A. Carter, "Metal-Metal Bonding in Transition Metal Clusters with Open d-Shells: Pt3,"J. Phys. Chem., 96, 1197 (1992). OnlinePDF
32. C. J. Wu and E. A. Carter, "Mechanistic Predictions for Fluorine Etching of Si(100)," J. Am. Chem. Soc., 113, 9061 (1991). OnlinePDF
31. C. J. Wu and E. A. Carter, "Adsorption of Hydrogen Atoms on the Si(100)-2x1 Surface: Implications for the H2 Desorption Mechanism," Chem. Phys. Lett., 185, 172 (1991). OnlinePDF
30. C. J. Wu and E. A. Carter,"Ab Initio Thermochemistry for Unsaturated C2 Hydrocarbons," J. Phys. Chem., 95, 8352 (1991). OnlinePDF
29. B. C. Bolding and E. A. Carter, "Temperature Dependence of the Morphology of Strained Overlayers: Deposition of Pd on a bcc(110) Substrate," Phys. Rev. B, 44, 3251 (1991). OnlinePDF
28. E. A. Carter and J. T. Hynes, "Solvation Dynamics for an Ion Pair in a Polar Solvent: Time Dependent Fluorescence and Photochemical Charge Transfer", J. Chem. Phys., 94, 5961 (1991).
OnlinePDF (Reproduction from J. Chem. Phys. 94(9), 5961-5979, Copyright 1991, American Institute of Physics.)
27. G. W. Smith and E. A. Carter, "Interactions of NO and CO with Pd and Pt Atoms," J. Phys. Chem., 95, 2327 (1991). Erratum: 95, 10828 (1991). OnlinePDF
26. B. C. Bolding and E. A. Carter, "Simulation of Lattice-Strain Driven Bcc ® Fcc Phase Transitions in Pd Thin Films," Phys. Rev. B, 42, 11380 (1990). OnlinePDF
25. P. C. Weakliem, G. W. Smith, and E. A. Carter, "Subpicosecond Interconversion of Buckled and Symmetric Dimers on Si(100)," Surface Sci. Lett., 232, L219 (1990). OnlinePDF
24. C. J. Wu and E. A. Carter, "Ab Initio Bond Strengths in Ethylene and Acetylene," J. Am. Chem. Soc., 112, 5893 (1990). OnlinePDF
23. E. A. Carter, "Linking Chemical Physics and Surface Science: Thermochemistry of Adsorbates from Purely Gas Phase Data," Chem. Phys. Lett., 169, 218 (1990). OnlinePDF
22. E. A. Carter and B. E. Koel, "A Method for Estimating Surface Reaction Energetics: Application to the Mechanism of Ethylene Decomposition on Pt(111)," Surf. Sci., 226, 339 (1990). OnlinePDF
21. J. T. Hynes, E. A. Carter, G. Ciccotti, H. J. Kim, D. A. Zichi, M. Ferrario, and R. Kapral, "Environmental Dynamics and Electron Transfer Reactions," in Perspectives in Photosynthesis, J. Jortner and B. Pullman, eds. (Kluwer, Netherlands, 1990) 133-148. OnlinePDF
20. M.E. Bartram, B.E. Koel and E.A. Carter, "Electronic Effects of Surface Oxygen on the Bonding of NO to Pt(111)," Surf. Sci., 219, 467 (1989). OnlinePDF
19. E.A. Carter, G. Ciccotti, J.T. Hynes, and R. Kapral, "Constrained Reaction Coordinate Dynamics for the Simulation of Rare Events," Chem. Phys. Lett., 156, 472 (1989). OnlinePDF
18. E. A. Carter and J. T. Hynes, "Solute-Dependent Solvent Force Constants for Ion Pairs and Neutral Pairs in a Polar Solvent", J. Phys. Chem., 93, 2184 (1989). OnlinePDF
17. E.A. Carter and W.A. Goddard III, "Chemisorption of Oxygen, Chlorine, Hydrogen, Hydroxide, and Ethylene on Silver Clusters: A Model for the Olefin Epoxidation Reaction," Surf. Sci., 209, 243 (1989).
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16. E.A. Carter and W.A. Goddard III, "Relationships between Bond Energies in Coordinatively Unsaturated and Coordinatively Saturated Transition Metal Complexes: A Quantitative Guide for Single, Double, and Triple Bonds," J. Phys. Chem., 92, 5679 (1988). OnlinePDF
15. E.A. Carter and W.A. Goddard III, "The Surface Atomic Oxyradical Mechanism for Ag-Catalyzed Olefin Epoxidation," J. Catal., 112, 80 (1988).OnlinePDF
14. E.A. Carter and W.A. Goddard III, "The C=C Double Bond of Tetrafluoroethylene," J. Am. Chem. Soc., 110, 4077 (1988).OnlinePDF
13. E.A. Carter and W.A. Goddard III, "Early versus Late Transition Metal-Oxo Bonds: the Electronic Structure of VO+ and RuO+," J. Phys. Chem., 92, 2109 (1988). OnlinePDF
12. E.A. Carter and W.A. Goddard III, "Correlation-Consistent Configuration Interaction: Accurate Bond Dissociation Energies from Simple Wavefunctions," J. Chem. Phys., 88, 3132 (1988). OnlinePDF (Reproduction from J. Chem. Phys. 88(5), 3132-3140, Copyright 1988, American Institute of Physics.)
11. E.A. Carter and W.A. Goddard III, "Modeling Fischer-Tropsch Chemistry: the Thermochemistry and Insertion Kinetics of ClRuH(CH2)," Organometallics, 7, 675 (1988). OnlinePDF
10. E.A. Carter and W.A. Goddard III, "Correlation-Consistent Singlet-Triplet Gaps in Substituted Carbenes," J. Chem. Phys., 88, 1752 (1988). OnlinePDF (Reproduction from J. Chem. Phys. 88(3), 1752-1763, Copyright 1988, American Institute of Physics.)
9. E.A. Carter and W.A. Goddard III, "New Predictions for Singlet-Triplet Gaps of Substituted Carbenes," J. Phys. Chem., 91, 4651 (1987). OnlinePDF
8. E.A. Carter and W.A. Goddard III, "Methylidene Migratory Insertion into an Ru-H Bond," J. Am. Chem. Soc., 109, 579 (1987). OnlinePDF
7. E.A. Carter and W.A. Goddard III, "Electron Correlation, Basis Sets, and the Methylene Singlet-Triplet Gap, " J. Chem. Phys., 86, 862 (1987). OnlinePDF (Reproduction from J. Chem. Phys. 86(2), 862-865, Copyright 1987, American Institute of Physics.)
6. E.A. Carter and W.A. Goddard III, "Bonding in Transition Metal Methylene Complexes. III. Comparison of Cr and Ru Carbenes; Prediction of Stable LnM(CXY) Systems." J. Am. Chem. Soc., 108, 4746 (1986). OnlinePDF
5. E.A. Carter and W.A. Goddard III, "Bonding in Transition Metal Methylene Complexes. II. (RuCH2)+, A Complex Exhibiting Low-Lying Methylidene-Like and Carbene-Like States." J. Am. Chem. Soc., 108, 2180 (1986). OnlinePDF
4. E.A. Carter and W.A. Goddard III, "Relation between Singlet-Triplet Gaps and Bond Energies." J. Phys. Chem., 90, 998 (1986). OnlinePDF
3. M.A. Hanratty, E.A. Carter, J.L. Beauchamp, W.A. Goddard III, A.E. Illies, and M.T. Bowers, "Electronic States of Chromium Carbene Ions Characterized by High Resolution Translational Energy Loss Spectroscopy," Chem. Phys. Lett., 123, 239 (1986). OnlinePDF
2. W.A. Goddard III, J.J. Low, B.D. Olafson, A. Redondo, Y. Zeiri, M.L. Steigerwald, E.A. Carter, J.N. Allison, and R. Chang, "The Role of Oxygen and Other Chemisorbed Species on Surface Processes for Metals and Semiconductors; Approaches to Dynamical Studies of Surface Processes," Proceedings of the Symposium on The Chemistry and Physics of Electrocatalysis, J.D.E. McIntyre, .J. Weaver, and E.B. Yeager, Eds. (The Electrochemical Society, Inc., Pennington, New Jersey, 1984) Vol. 84-12, pp. 63-95. OnlinePDF
1. E.A. Carter and W.A. Goddard III, "The Cr Methylidene Cation: CrCH2+," J. Phys. Chem., 88, 1485 (1984). OnlinePDF