# Publications and Preprints

282. M Motta, KJ Sung, KB Whaley, M Head-Gordon, J Shee, "Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure"

281. Z Yang, RL Kosut, KB Whaley, "Hamiltonian Switching Control of Noisy Bipartite Qubit Systems", arXiv preprint arXiv:2304.05478, 2023

280. P Lewalle, LS Martin, E Flurin, S Zhang, E Blumenthal, S Hacohen-Gourgy, D Burgarth, KB Whaley, "A Multi-Qubit Quantum Gate Using the Zeno Effect", arXiv preprint arXiv:2211.05988, 2022

279. ZZ Li, W Chen, M Abbasi, KW Murch, KB Whaley, "Speeding up entanglement generation by proximity to higher-order exceptional points", arXiv preprint arXiv:2210.05048, 2022

278. A Rodriguez-Blanco, KB Whaley, A Bermudez, "Suppressing Amplitude Damping in Trapped Ions: Discrete Weak Measurements for a Non-unitary Probabilistic Noise Filter", arXiv preprint arXiv:2209.02753, 2022

277. H Liao, I Convy, Z Yang, KB Whaley, "Decohering Tensor Network Quantum Machine Learning Models", arXiv preprint arXiv:2209.01195, 2022

276. I Convy, KB Whaley, "Interaction Decompositions for Tensor Network Regression", arXiv preprint arXiv:2208.06029, 2022

275. P Lewalle, KB Whaley, "Pontryagin-Optimal Control of a non-Hermitian Qubit", arXiv preprint arXiv:2208.02882, 2022

274. L Ko, RL Cook, KB Whaley, "Dynamics of photosynthetic light harvesting systems interacting with N-photon Fock states", arXiv:2111.06996,2021

273. RL Cook, L Ko, KB Whaley, "A Quantum trajectory picture of single photon absorption and energy transport in photosystem II", arXiv:2110.13811, 2021

272. I Convy, KB Whaley, "A Logarithmic Bayesian Approach to Quantum Error Detection", arXiv preprint arXiv:2110.10732, 2021

271. Ian Convy, Haoran Liao, Song Zhang, Sahil Patel, William P Livingston, Ho Nam Nguyen, Irfan Siddiqi, K Birgitta Whaley, "Machine Learning for Continuous Quantum Error Correction on Superconducting Qubits", arXiv preprint arXiv:2110.10378, 2021

270. ZZ Li, L Ko, Z Yang, M Sarovar, KB Whaley, "Interplay of vibration-and environment-assisted energy transfer", arXiv preprint arXiv:2110.09895, 2021

269. ZZ Li, J Atalaya, KB Whaley, "Topological quantum interference in a pumped Su-Schrieffer-Heeger lattice", Physical Review A, 2022

268. Y Dong, KB Whaley, L Lin, "A Quantum Hamiltonian Simulation Benchmark", arXiv:2108.03747

267. K. Klymko, C. Mejuto-Zaera, S. J. Cotton, F. Wudarski, M. Urbanek, D. Hait, M. Head-Gordon, K. B. Whaley, J. Moussa, N. Wiebe, W. A. de Jong, N. M. Tubman, “Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware”, arXiv:2103.08563.

266. I. Convy, W. J. Huggins, H. Liao, K. B. Whaley, “Mutual Information Scaling for Tensor Network Machine Learning”, arXiv:2103.00105.

265. W. J. Huggins, S. McArdle, T. E. O'Brien, J. Lee, N. C. Rubin, S. Boixo, K. B. Whaley, R. Babbush, J. R. McClean, “Virtual Distillation for Quantum Error Mitigation”, arXiv:2011.07064.

264. J. M. Epstein, K. B. Whaley, J. Combes, “Quantum limits on noise for a class of nonlinear amplifiers”, Physical Review A 103, 052415 (2021).

263. H. Chen, H. Li, F. Motzoi, L. S. Martin, K. B. Whaley, M. Sarovar, “Quantum proportional-integral (PI) control”, New J. Phys. in press.

262. H. Liao, I. Convy, W. J. Huggins, K. B. Whaley, “Robust in Practice: Adversarial Attacks on Quantum Machine Learning”, Phys. Rev. A 103, 042427 (2021).

261. Z. Z. Li, L. Ko, Z. Yang, M. Sarovar, K. B. Whaley, “Unraveling excitation energy transfer assisted by collective behaviors of vibrations”, arXiv:2010.04256.

260. J. J. Eriksen, T. A. Anderson, J. E. Deustua, K. Ghanem, D. Hait, M. R. Hoffmann, S. Lee, D. S. Levine, I. Magoulas, J. Shen, N. M. Tubman, K. B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G. K. L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S. L. Ten-No, C. J. Umrigar, J. Gauss, “The ground state electronic energy of benzene”, J. Phys. Chem. Lett. 11, 8922 (2020).

259. C. Mejuto-Zaera, G. Weng, M. Romanova, S. J. Cotton, K. B. Whaley, N. M. Tubman, V. Vlcek, “Communication: Are multi-quasiparticle interactions important in molecular ionization?”, J. Chem. Phys. 154, 121101 (2021).

258. J. Atalaya, A. N. Korotkov, K. B. Whaley, “Error-correcting Bacon-Shor code with continuous measurement of noncommuting operators”, Phys. Rev. A 102, 022415 (2020).

257. Y. Jiang, X. Wang, L. Martin, K. B. Whaley, “Optimality of feedback control for qubit purification under inefficient measurement”, Phys. Rev. A 102, 022612 (2020).

256. M. R. Wasielewski, M. D. E. Forbes, N. L. Frank, K. Kowalski, G. D. Scholes, J. Yuen-Zhou, M. A. Baldo, D. E. Freedman, R. H. Goldsmith, T. Goodson, M. L. Kirk, J. K. McCusker, J. P. Ogilvie, D. A. Shultz, S. Stoll, K. B. Whaley, “Exploiting chemistry and molecular systems for quantum information science”, Nature Reviews Chemistry 4, 490 (2020).

255. W. J. Huggins, J. Lee, U. Baek, B. O'Gorman, K. B. Whaley “A non-orthogonal variational quantum eigensolver”, New J. Phys. 22, 073009 (2020).

254. J. Atalaya, S. Zhang, M. Y. Niu, A. Babakhani, H. C. H. Chan, J. Epstein, K. B. Whaley, “Continuous quantum error correction for evolution under time-dependent Hamiltonians”, Phys. Rev. A 103, 042406 (2021).

253. Y. Dong, X. Meng, K. B. Whaley, L. Lin, “Efficient phase-factor evaluation in quantum signal processing ”, Phys. Rev. A 103, 042419 (2021).

252. D. S. Levine, D. Hait, N. M. Tubman, S. Lehtola, K. B. Whaley, M. Head-Gordon, “CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method”, J. Chem. Theory Comput. 16, 2340 (2020).

251. L. S. Martin, K. B. Whaley, “Single-shot deterministic entanglement between non-interacting systems with linear optics”, arXiv:1912.00067.

250. Y. Dong, X. Meng, L. Lin, R. Kosut, K. B. Whaley, “Robust Control Optimization for Quantum Approximate Optimization Algorithm”, arXiv:1911.00789.

249. Y. Jiang, X. Wang, L. Martin, K. B. Whaley, “Optimality of feedback control for qubit purification under inefficient measurement”, arXiv:1910.02487.

248. D. Hait, N. M. Tubman, D. S. Levine, K. B. Whaley, M. Head-Gordon, “What levels of coupled cluster theory are appropriate for transition metal systems? A study using near exact quantum chemical values for 3d transition metal binary compounds”, J. Chem. Theory Comput. 15, 10, 5370-5385 (2019).

247. W. J. Huggins, J. McClean, N. Rubin, Z. Jiang, N. Wiebe, K. B. Whaley, R. Babbush, “Efficient and Noise Resilient Measurements for Quantum Chemistry on Near-Term Quantum Computers”, npj Quantum Information 7, 1 (2021).

246. C. Mejuto-Zaera, L. Zepeda-Nunez, M. Lindsey, N.M. Tubman, K. B. Whaley, L. Lin, “Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation”, Phys. Rev. B 101, 035143 (2020).

245. B. O'Gorman, W. J. Huggins, E. G. Rieffel, K. B. Whaley, “Generalized swap networks for near-term quantum computing”, arXiv preprint arXiv:1905.05118.

244. J. Lee, W. J. Huggins, M. Head-Gordon, K. B. Whaley, “Generalized Unitary Coupled Cluster Wavefunctions for Quantum Computation”, J. Chem. Theo. Comput. 15, 311 (2019).

243. C. D. Freeman, M. Sarovar, C. M. Herdman, K. B. Whaley, “Stable quantum memories with limited measurement”, Phys. Rev. A 98, 032322 (2018).

242. N. M. Tubman, C. Mejuto-Zaera, J. M. Epstein, D. Hait, D. S. Levine, W. Huggins, Z. Jiang, J. R. McClean, R. Babbush, M. Head-Gordon, K. B. Whaley, “Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices”, arXiv preprint arXiv:1809.05523.

241. J. Lee, D.H. Lee, A. Kocherzhenko, L. Greenman, D. T. Finley, M. B. Francis, K. B. Whaley, “Molecular Mechanics Simulations and Improved Tight-binding Hamiltonians for Artificial Light Harvesting Systems: Predicting Geometric Distributions, Disorder, and Spectroscopy of Chromophores in a Protein Environments”, J. Chem. Phys. B 122, 12292 (2018).

240. N. M. Tubman, D. S. Levine, D. Hait, M. Head-Gordon, K. B. Whaley, “An efficient deterministic perturbation theory for selected configuration interaction methods”, arXiv preprint arXiv:1808.02049.

239. S. Zhang, L. Martin, K. B. Whaley, “Locally optimal measurement-based quantum feedback with application to multi-qubit entanglement generation”, Phys. Rev. A 102, 062418 (2020).

238. N. M. Tubman, C. D. Freeman, D. S. Levine, D. Hait, M. Head-Gordon, K. B. Whaley, “Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method”, J. Chem. Theory Comput. 16, 2139 (2020).

237. W. Huggins, P. Patel, K. B. Whaley, E. M. Stoudenmire, “Towards Quantum Machine Learning with Tensor Networks”, Quantum Sci. Technol. 4 024001.

236. B. P. Abolins, R. E. Zillich, K. B. Whaley, “Quantum phases of dipolar rotors on two-dimensional lattices”, J. Chem. Phys. 148, 102338 (2018).

235. H. C. H. Chan, O. E. Gamel, G. R. Fleming, K. B. Whaley, “Single-photon absorption by single photosynthetic light-harvesting complexes”, J. Phys. B-At. Mol. Opt. 51 (5), 054002 (2018).

234. L. Greenman, R. R. Lucchese, C. W. McCurdy, “Variational treatment of electron–polyatomic-molecule scattering calculations using adaptive overset grids”, Phys. Rev. A 96, 052706 (2017).

233. J. C. Corbo, J. L. DuBois, K. B. Whaley, “Number-squeezed and fragmented states of strongly interacting bosons in a double well”, Phys. Rev. A 96, 053627 (2017).

232. C. Mejuto-Zaera, N. M. Tubman, K. B. Whaley, “Dynamical Mean Field Theory Simulations with the Adaptive Sampling Configuration Interaction Method”, Phys. Rev. B 100, 125165 (2019).

231. S. Lehtola, N. M. Tubman, K. B. Whaley, M. Head-Gordon, “Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation”, J. Chem. Phys. 147, 154105 (2017).

230. W. Huggins, C. D. Freeman, M. Stoudenmire, N. M. Tubman, K. B. Whaley, “Monte Carlo Tensor Network Renormalization”, arXiv preprint arXiv:1710.03757.

229. M. H. Goerz, F. Motzoi, K. B. Whaley, C. P. Koch, “Charting the circuit QED design landscape using optimal control theory”, npj Quantum Information 3, 37 (2017).

228. L. Martin, M. Sayrafi, K. B. Whaley, “What is the optimal way to prepare a Bell state using measurement and feedback?”, Quantum Science and Technology 2, 044006 (2017).

227. L. Greenman, K. B. Whaley, D. J. Haxton, C. W. McCurdyy, “Optimized pulses for Raman excitation through the continuum: Verification using the multiconfigurational time-dependent Hartree-Fock method”, Phys. Rev. A 96, 013411 (2017).

226. C. D. Freeman, C. M. Herdman, K. B. Whaley, “Engineering autonomous error correction in stabilizer codes at finite temperature”, Phys. Rev. A 96, 012311 (2017).

225. D. Lee, M. A. Forsuelo, A. A. Kocherzhenko, K. B. Whaley, “Higher-Energy Charge Transfer States Facilitate Charge Separation in Donor–Acceptor Molecular Dyads”, J. Phys. Chem. C 121, 13043 (2017).

224. J. M. Epstein, K. B. Whaley, “Quantum speed limits for quantum-information-processing tasks”, Phys. Rev. A 95, 042314 (2017).

223. G. D. Scholes, G. R. Fleming, L. X. Chen, A. Aspuru-Guzik, A. Buchleitner, D. F. Coker, G. S. Engel, R. Van Grondelle, A. Ishizaki, D. M. Jonas, J. S. Lundeen, J. K. McCusker, S. Mukamel, J. P. Ogilvie, A. Olaya-Castro, M. A. Ratner, F. C. Spano, K. B. Whaley, X. Zhu, “Using coherence to enhance function in chemical and biophysical systems”, Nature 543, 647 (2017).

222. T. Volkoff, Y. Kwon and K. B. Whaley, “Numerical simulation of 4He superfluid weak link formation in nanoaperture arrays”, Phys. Rev. B 94, 144501 (2016).

221. S. Hacohen-Gourgy, L. S. Martin, E. Flurin, V. V. Ramasesh, K. B. Whaley and I. Siddiqi, “Dynamics of simultaneously measured non-commuting observables”, Nature doi:10.1038/nature19762 (October 2016).

220. F. Motzoi, E. Halperin, X. Wang, K. B. Whaley and S. Schirmer, “Back-action driven, robust, steady-state long-distance entanglement”, quant-ph/1512.03415, Phys. Rev. A 94, 032313 (2016).

219. N. M. Tubman, J. Lee, T. Y. Takeshita, M. Head-Gordon and K. B. Whaley, “A deterministic alternative to the full configuration interaction quantum Monte Carlo method”, J. Chem. Phys. 145, 044112 (2016).

218. J. J. J. Roden, D. I. G. Bennett, and K. Birgitta Whaley, "Long-range energy transport in Photosystem II, quant-ph/1501.06674, J. Chem. Phys. 144, 245101 (2016).

217. J. J. J. Roden and K. Birgitta Whaley, "A probability current analysis of energy transport in open quantum systems”, Phys. Rev. E 93, 012128 (2016).

216. L. Martin, F. Motzoi, H. Li, M. Sarovar, K. B. Whaley,” Deterministic generation of remote entanglement with active quantum feedback”, Phys. Rev. A 92, 062321 (2015).

215. M. H. Goerz, K. B. Whaley and C. P. Koch, “Hybrid Optimization Schemes for Quantum Control”, EPJ Quantum Technology 2, 21 (2015).

214. F. Motzoi, K. B. Whaley and M. Sarovar, “Continuous joint measurement and entanglement of qubits in remote cavities”, Phys. Rev. A 92, 032308 (2015).

213. L. Greenman, C. P. Koch and K. B. Whaley, “Laser pulses for coherent xuv Raman excitation”, Phys. Rev. A 92, 013407 (2015).

212. M. H. Goerz, G. Gualdi, D. M. Reich, C. P. Koch, F. Motzoi, K. B. Whaley, J. Vala, M. M. Müller, S. Montangero, T. Calarco, “Optimizing for an arbitrary perfect entangler. II. Application”, Phys. Rev. A 91, 062307 (2015).

211. P. Watts, J. Vala, M. M. Müller, T. Calarco, K. B. Whaley, D. M. Reich, M. H. Goerz, C. P. Koch, “Optimizing for an arbitrary perfect entangler: I. Functionals”, Phys. Rev. A 91, 062306 (2015).

210. A. A. Kocherzhenko, D. Lee, M. Forsuelo and K. B. Whaley, “Coherent and incoherent contributions to charge separation in multichromophore systems”, J. Phys. Chem. C 119, 7590 (2015).

209. A. Imamoglu and K. B. Whaley, “Photoactivated biological processes as quantum measurements”, Phys. Rev. E 91, 022714 (2015).

208. A. A. Kocherzhenko, J. Dawlaty, B. P. Abolins, F. Herrera, D. B. Abraham and K. B. Whaley, “Collective effects in linear spectroscopy of dipole coupled arrays”, Phys. Rev. A 90, 062502 (2014).

207. J. Zhang, L. Greenman, X. Deng and K. B. Whaley, “Robust control pulses design for electron shuttling in solid state devices”, IEEE Transactions on Control Systems Technology 22, 2354, (2014).

206. K. B. Whaley, A. Kocherzhenko and A. Nitzan, “Coherent and Diffusive Timescales for Exciton Dissociation in Bulk Heterojunction Photovoltaic Cells”, J. Phys. Chem. C 118, 27235 (2014).

205. S. Jang, S. Hoyer, G. R. Fleming and K. B. Whaley, “Generalized master equation with non-Markovian multichromophoric Forster resonance energy transfer for modular exciton densities”, quant-ph/1311.2091, Phys. Rev. Lett. 113, 188102 (2014).

204. M. H. Goerz, E. J. Halperin, J. M. Aytac, C. P. Koch and K. B. Whaley, “Robustness of high-fidelity Rydberg gates with single-site addressability”, Phys. Rev. A 90, 032329

(2014).

203. T.J. Volkoff, K. B. Whaley, “Macroscopicity of quantum superpositions on a one-parameter unitary path in Hilbert space”, Phys. Rev. A 90, 062122 (2014).

202. A. R. Schmidt, E. Henry, C. C. Lo, Y.-T. Wang, H. Li, L. Greenman, O. Namaan, T. Schenkel, K. B. Whaley, J. Bokor, E. Yablonovitch, and I. Siddiqi, “A prototype silicon double quantum dot with dispersive microwave readout”, J. Appl. Phys. 116, 044503 (2014).

201. F. Herrera, Y. Cao, S. Kais and K. B. Whaley, “Infrared-dressed entanglement of cold open-shell polar molecules for universal matchgate quantum computing”, New J. Phys. 16, 075001 (2014).

200. C. Daniel Freeman, C. M. Herdman, Dylan M. Gorman, and K. B. Whaley, "Relaxation dynamics of the toric code in contact with a thermal reservoir: Finite-size scaling in a low-temperature regime", Phys. Rev. B 90, 134302 (2014).

199. N. Roch, M. E. Schwartz, F. Motzoi, C. Macklin, R. Vijay, A. W. Eddins, A. N. Korotkov, K. B. Whaley, M. Sarovar and I. Siddiqi, “Tracking entanglement generation between two spatially-separated superconducting qubits”, Phys. Rev. Lett. 112, 170501 (2014).

198. S. Hoyer, F. Caruso, S. Montangero, M. Sarovar, T. Calarco, M. B. Plenio and K. B. Whaley, “Realistic and verifiable coherent control of excitonic states in a light harvesting complex”, New J. Phys. 16, 045007 (2014).

197. A. Shabani, J. Roden and K. B. Whaley, “Cavity-Assisted Monitoring of Dynamics for Complex Quantum Systems”, Phys. Rev. Lett. 112, 113601 (2014).

196. T.J. Volkoff and K. B. Whaley, “Measurement- and comparison-based sizes of Schrödinger cat states of light”, Phys. Rev. A 89, 012122 (2014).

195. D. Lee, L. Greenman, M. Sarovar and K. B. Whaley, “Calculations of Molecular Aggregation Effects: A Coumarin-343 Case Study”, J. Phys. Chem. A. 117, 11072 (2013).

194. L. Greenman, H. D. Whitley and K. B. Whaley, “Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits”, Phys. Rev. B 88, 165102 (2013).

193. J. Zhang, L. Greenman, I. Hayes, X. Deng and K B. Whaley, “Optimal Control for Electron Shuttling”, Phys. Rev. B 87, 235324 (2013).

192. T.J. Volkoff and K. B. Whaley, “Quantum dynamics of local phase differences between reservoirs of driven interacting bosons separated by simple aperture arrays”, J. Phys.: Condens. Matter 25, 275602, (2013).

191. C. M. Herdman and K. B. Whaley, “Geometric properties of loop condensed phases on the square lattice”, Phys. Rev. B 87, 155150 (2013).

190. S. Hoyer and K. B. Whaley, “Inverting pump-probe spectroscopy for state tomography of excitonic systems”, J. Chem. Phys. 138, 164102 (2013).

189. H. Li, A. Shabani, M. Sarovar and K. B. Whaley, “Optimality of qubit purification protocols in the presence of imperfections”, Phys. Rev. A 87, 032334 (2013).

188. A. Selem, C. Herdman and K. B. Whaley, “Entanglement Entropy at Generalized Rokhsar-Kivelson Points of Quantum Dimer Models”, Phys. Rev. B 87, 125105 (2013).

187. M. Sarovar and K. B. Whaley, “Design principles and fundamental trade-offs in biomimetic light harvesting”, New J. Phys. 15, 013030 (2013).

186. A. A. Kocherzhenko, K. B. Whaley, G. Sforazzini, H. L. Anderson, M. Wykes, D. Beljonne, F. C. Grozema and L. D. A. Siebbeles, “Effects of the Environment on Charge Transport in Molecular Wires”, J. Phys. Chem. C 116, 25213–25225 (2012).

185. J. Roden, W. Strunz, K. B. Whaley and A. Eisfeld, “Accounting for intra-molecular vibrational modes in open quantum system description of molecular systems”, J. Chem. Phys. 137, 204110 (2012).

184. S. Hoyer, A. Ishizaki and K. B. Whaley, “Spatial propagation of excitonic coherence enables ratcheted energy transfer”, Phys. Rev. E 86, 041911 (2012).

183. K. C. Young, M. Sarovar, J. Aytac, C. M. Herdman and K. B. Whaley, “Finite temperature quantum simulation of stabilizer Hamiltonians”, J. Phys. B: At. Mol. Opt. Phys. 45 154012 (2012).

182. D. J. Gorman, K. C. Young and K. B. Whaley, “Overcoming dephasing noise with robust optimal control”, quant-ph/1005.5418, Physical Review A 86, 012317 (2012).

181. K. C. Young and K. B. Whaley, “Qubits as spectrometers of dephasing noise”, quant-ph/1102.5115, Physical Review A 86, 012314 (2012).

180. K. Maruyama, D. Burgarth, A. Ishizaki, T. Takui and K. B. Whaley, “Application of indirect Hamiltonian tomography to complex systems with short coherence times”, Quantum Information and Computation, quant-ph/1111.1062, Quantum Information and Computation 12, 736-744 (2012).

179. K. B. Whaley, “Topology in Superposition”, Nature Physics 8, 9-10 (2011).

178. M. M. Müller, D. M. Reich, M. Murphy, H. Yuan, J. Vala, K. B. Whaley, T. Calarco, and C. P. Koch, “Optimizing entangling quantum gates for physical systems”, Physical Review A 84, 042315 (2011).

177. B. P. Abolins, R. E. Zillich and K. B. Whaley, “A ground state Monte Carlo approach for study of dipolar systems with rotational degrees of freedom”, J. Low Temp. Phys. 165, 249-258 (2011).

176. R. E. Zillich and K. B. Whaley, “Homogeneous Bose Gas of Dipolar Molecules in the Mean Field Approximation”, Physical Chemistry Chemical Physics 13, 18835-18843 (2011).

175. K. B. Whaley, M. Sarovar and A. Ishizaki, “Quantum entanglement phenomena in photosynthetic light harvesting complexes”, Procedia Chemistry 3, 152-164 (2011).

174. C. M. Herdman and K. B. Whaley, “Loop condensation in the triangular lattice quantum dimer model”, New Journal of Physics 13, 085001 (2011).

173. H. D. Whitley, J. L. DuBois and K. B. Whaley, “Theoretical analysis of the anomalous spectral splitting of tetracene in 4He droplets”, J. Phys. Chem. A 115, 7220 (2011).

172. M. Sarovar, Y.-C. Cheng and K. B. Whaley, “Environmental correlation effects on excitation energy transfer in photosynthetic light harvesting” Phys. Rev. E 83, 011906 (2011).

171. S. Hoyer, M. Sarovar and K. B. Whaley, “Limits of quantum speedup in photosynthetic light harvesting”, New J. Physics 12, 065041 (2010).

170. C. M. Herdman, Kevin C. Young, V. Scarola, M. Sarovar, K. B. Whaley, “Stroboscopic Generation of Topological Protection”, Phys. Rev. Lett. 104, 230501 (2010).

169. M. Sarovar, A. Ishizaki, G. R. Fleming, K. B. Whaley, “Quantum entanglement in photosynthetic light harvesting complexes”, Nature Physics 6, 462 (2010).

168. R. Zillich and K. B. Whaley, “Rotational spectra of methane and deuterated methane in helium”, J. Chem. Physics 132, 174501 (2010).

167. B. Bauer, V.W. Scarola, M. Troyer, K.B. Whaley, “Distinguishing Phases with Ansatz Wavefunctions”, Phys. Rev. B 81, 085118 (2010).

166. J. Korsbakken, F. K. Wilhelm and K. B. Whaley, “The Size of Schrödinger Cat States in Flux Qubits”, Europhysics Letters 89, 30003 (2010).

165. J. Korsbakken, F. K. Wilhelm and K. B. Whaley, "Electronic structure of superposition states in flux qubits", Physica Scripta T137, 014022 (2009).

164. H. D. Whitley, J. L. DuBois, and K. B. Whaley, “Spectral shifts and helium configurations in 4HeN-tetracene clusters”, J. Chem. Phys. 131, 124514 (2009).

163. R. deSousa, K. B. Whaley, T. Hecht, J. von Delft, F. K. Wilhelm, “Microscopic model of critical current noise in Josephson-junction qubits: Subgap resonances and Andreev bound states”, Phys. Rev. B 80, 094515 (2009).

162. K. Young, M. Sarovar, R. Kosut and K. B. Whaley, “Optimal quantum multi-parameter estimation and application to dipole- and exchange-coupled qubits”, Phys. Rev. A 79, 062301 (2009).

161. V. Scarola, K. B. Whaley and M. Troyer, “Thermal Canting of Spin-Bond Order”, Phys.Rev. B 79, 085113 (2009).

160. J. Fern and K. B. Whaley, “Lower bounds on the nonzero capacity of Pauli channels”, Phys. Rev. A 78, 062335 (2008).

159. M. Sarovar, K. C. Young, T. Schenkel and K. B. Whaley, “Quantum non-demolition measurements of single donor spins in semiconductors”, Phys. Rev. B 78, 245302 (2008).

158. T. R. Beals, J. Vala, and K. B. Whaley, “Scalability of Quantum Computation with Addressable Optical Lattices,” Phys. Rev. A 77, 052309 (2008).

157. R. Karasik, K. -P. Marzlin, B. Sanders, and K. B. Whaley, “Criteria for dynamically stable decoherence-free subspaces and incoherently generated coherences, “ Phys. Rev. A 77, 052301 (2008).

156. P. Kuopanportti, M. Möttönen, V. Bergholm, O. -P. Saira, J. Zhang, and K. B. Whaley, "Suppression of 1/f[sup alpha] noise in one-qubit systems," Phys. Rev. A 77, 032334 (2008).

155. R. E. Zillich, K. B. Whaley, and K. von Haeften, "Lineshape of rotational spectrum of CO in 4He droplets," J. Chem. Phys. 128, 094303 (2008).

154. F. Paesani, K. B. Whaley, G. E. Douberly, and R. E. Miller, "Rovibrational Spectra for the HCCCN•HCN and HCN•HCCCN Binary Complexes in 4He Droplets,"J. Phys. Chem. A, 111, 7516 (2007).

153. A. Viel, K. B. Whaley, and R. J. Wheatley, "Blueshift and intramolecular tunneling of NH3 umbrella mode in 4Hen clusters," J. Chem. Phys. 127, 194303 (2007).

152. M. Sarovar and K. B. Whaley, "Adaptive homodyne phase discrimination and qubit measurement," Phys. Rev. A 76, 052316 (2007).

151. R. Karasik, K. -P. Marzlin, B. C. Sanders, and K. B. Whaley, "Multiparticle decoherence-free subspaces in extended systems," Phys. Rev. A 76, 012331 (2007).

150. R.E. Zillich and K. B. Whaley, “Solvation Structure and Rotational Dynamics of LiH in 4He Clusters,” J. Phys. Chem. A 111, 7489 (2007).

149. K.-P. Marzlin, R. Karasik, B.C. Sanders, and K.B. Whaley, “Decoherence-free subspaces and spontaneous emission cancellation,” Can. J. Phys. 85, 641 (2007).

148. J. Korsbakken, K. B. Whaley, J. DuBois and J. I. Cirac, "Measurement-based measure of the size of macroscopic quantum superpositions," Phys. Rev. A 75, 042106 (2007).

147. K. von Haeften, S. Rudolph, I. Simanovski, M. Havenith, R. E. Zillich and K. B. Whaley, “Probing phonon-rotation coupling in Helium nanodroplets: IR spectroscopy of CO and its isotopomers,” Phys. Rev. B 73, 054502 (2006).

146. Y. Kwon, F. Paesani and K. B. Whaley, “Local superfluidity in inhomogeneous quantum fluids,” Phys. Rev. B 74, 174522 (2006).

145. F. Paesani and K. B. Whaley. "Vibrational shifts of OCS in mixed clusters of parahydrogen and helium," J. Chem. Phys. 124, 234310 (2006).

144. N. Shenvi and K. B. Whaley, "Expectation value constraints for the N-representability problem," Phys. Rev. A 74, 022507 (2006).

143. T. Schenkel, A. M. Tyryshkin, R. de Sousa, K. B. Whaley, J. Bokor, J. A. Liddle, A. Persaud, J. Shangkuan, I. Chakarov and S. A. Lyon, “Electrical activation and spin coherence of ultralow dose antimony implants in silicon,” Appl. Phys. Lett. 88, 112101 (2006). Selected for publication in Virtual Journal of Quantum Information (March 2006).

142. J. Schrier and K. B. Whaley, “Hyperfine coupling constants of the azafullerenes C19N, C59N, C69N, C75N and C79N,” J. Phys. Chem. A 110, 5386-5390 (2006) (John Light Festschrift issue).

141. J. Zhang and K. B. Whaley, “Optimal generation of single-qubit operation from an always-on interaction by algebraic decoupling,” Phys. Rev. A 73, 022306 (2006).

140. M. Möttönen, R. de Sousa, J. Zhang and K. B. Whaley, “High fidelity one-qubit operations under random telegraph noise,” Phys. Rev. A 73, 022332 (2006).

139. F. Paesani and K. B. Whaley, “Potential energy surface and infrared spectra of OCS-hydrogen complexes,” Molecular Physics 104, 61-72 (2006).

138. R. de Sousa, K. B. Whaley, F. K. Wilhelm and Jan von Delft, “Ohmic noise from a single defect center hybridized with a Fermi sea,” Phys. Rev. Lett. 95, 247006 (2005).

137. J. Vala, K. B. Whaley, and D. S. Weiss, “Quantum error correction of a qubit loss in addressable atomic system,” Phys. Rev. A 72, 052318 (2005).

136. H. D. Whitley, P. Huang, Y. Kwon, and K. B. Whaley, “Multiple solvation configurations around phthalocyanine in helium droplets,” J. Chem. Phys. 123, 054807 (2005).

135. J. Schrier and K. B. Whaley, “Atomistic Theory of Coherent Spin Transfer between Molecularly Bridged Quantum Dots,” Phys. Rev. B 72, 085320 (2005). Selected for publication in the Virtual Journal of Nanoscale Science ((http://www.vjnano.org) and Virtual Journal of Ultrafast Science (http://www.vjultrafast.org), September 2005.

134. Y. Kwon and K. B. Whaley, “Anisotropic and inhomogeneous superfluidity in OCS-doped helium clusters,” presented at Todai International Symposium 2004 and the Ninth ISSP International Symposium (ISSP-9) on Quantum Condensed Systems. J. Phys. Chem. Solids 66, 1516 (2005).

133. M. J. Storcz, J. Vala, K. R. Brown, J. Kempe, F. K. Wilhelm, and K. B. Whaley: “Full protection of superconducting qubit systems from coupling errors,” Phys. Rev. B 72, 064511 (2005). Electronic version available at http://xxx.lanl.gov/abs/cond-mat/0407780.

132. R. E. Zillich, F. Paesani, Y. Kwon, and K. B. Whaley, “Path Integral Methods for Rotating Molecules in Superfluids,” J. Chem. Phys. 123, 114301 (2005).

131. Y. Kwon and K. B. Whaley, “Superfluid Response in OCS(H2)5 and OCS(D2)5,” J. Low Temp. Phys. 140, 227-240 (2005).

130. R. de Sousa, N. Shenvi, and K. B. Whaley, “Qubit coherence control in a nuclear spin bath,” Phys. Rev. B 72, 045330 (2005).

129. S. Lee, P. von Allmen, F. Oyafuso, G. Klimeck, and K. B. Whaley, “Effect of electron-nuclear spin interaction on electron-spin qubits localized in self-assembled quantum dots,” J. Appl. Phys. 97, 043706 (2005).

128. J. Zhang and K. B. Whaley, “Generation of quantum logic operations from physical Hamiltonians,” Phys. Rev. A 71, 052317 (2005).

127. F. Paesani, R. E. Zillich, Y. Kwon, and K. B. Whaley, “OCS in para-hydrogen clusters: Rotational dynamics and superfluidity,” J. Chem. Phys. 122, 181106 (2005).

126. N. A. Shenvi, R. deSousa and K. B. Whaley, “Universal scaling of hyperfine-induced electron spin echo decay,” Phys. Rev. B 71, 224411 (2005).

125. N. Shenvi, R. de Sousa, and K. B. Whaley, “Nonperturbative bounds on electron spin coherence times induced by hyperfine interactions” Phys. Rev. B 71,144419 (2005).

124. F. Paesani, Y. Kwon, and K. B. Whaley, “Onset of superfluidity in small CO2(4He)N clusters,” Phys. Rev. Lett. 94, 153401 (2005). Selected for publication in the Virtual Journal of Nanoscale Science (http://www.vjnano.org), May 2, 2005.

123. J. Vala, A. V. Thapliyal, S. Myrgren, U. Vazirani, D. S. Weiss, and K. B. Whaley, “Perfect pattern formation of neutral atoms in an addressable optical lattice,” Phys. Rev. A, 71, 032324 (2005).

122. Y. Kwon and K. B. Whaley, “Local Superfluidity around Impurities in 4He and para-H2 Clusters,” J. Low Temp. Phys. 138, 253-258 (2005).

121. F. Paesani and K. B. Whaley, “Rotational excitations of N2O in small helium clusters and the role of Bose permutation symmetry,” J. Chem. Phys. 121, 5293–5311 (2004).

120. L. Senapati, J. Schrier, and K. B. Whaley, “Electronic transport, structure, and energetics of endohedral Gd@C82 metallofullerene,” Nano Lett. (Communication) 4, 2073-2078 (2004). Erratum: Nano Lett. 5, 2341 (2005).

119. B. L. T. Plourde, J. Zhang, K. B. Whaley, F. K. Wilhelm, T. L. Robertson, T. Hime, S. Linzen, P. A. Reichardt, C.-E. Wu, and J. Clarke, “Entangling flux qubits with a bipolar dynamic inductance,” Phys. Rev. B-Condensed Matter 70, 140501-1-4 (2004).

118. R. E. Zillich, Y. Kwon, and K. B. Whaley, “Roton-Rotation Coupling of Acetylene in 4He,” Phys. Rev. Lett. 93, 250401 (2004).

117. F. Paesani and K. B. Whaley, “Interaction potentials and rovibrational spectroscopy of HeN-OCS complexes,” J. Chem. Phys. 121, 4180–4192 (2004).

116. S. Leslie, N. Shenvi, K. R. Brown, D. M. Stamper-Kurn, and K. B. Whaley, “Transmission Spectrum of an Optical Cavity Containing N Atoms,” Phys. Rev. A 69, 043805 (2004).

115. J. Zhang, J. Vala, S. Sastry, and K. B. Whaley, “Minimum construction of two-qubit quantum operations,” Phys. Rev. Lett. 93, 020502 (2004).

114. R. E. Zillich and K. B. Whaley, “Quantum rotation of HCN and DCN in 4He,” Phys. Rev. B 69, 104517 (2004).

113. M. Hsieh, J. Kempe, S. Myrgren, and K. B. Whaley, “An Explicit Universal Gate-Set for Exchange-only Quantum Computation,” Quantum Information Processing 2, 289-307 (2004).

112. J. Zhang, J. Vala, S. Sastry, and K. B. Whaley, “Optimal quantum circuit synthesis from controlled-unitary gates,” Phys. Rev. A 69, 042309 (2004). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), May 2004.

111. P.-C. Chen and K. B. Whaley, “Magneto-optical response of CdSe nanostructures,” Phys. Rev. B 70, 045311 (2004).

110. E. S. Myrgren and K. B. Whaley, “Implementing a Quantum Algorithm with Exchange-Coupled Quantum dots: a Feasibility Study,” Quantum Information Processing 2, 309-345 (2004).

109. J. Schrier and K. B. Whaley, “Simple model for magnetization ratios in doped nanocrystals,” J. Appl. Phys. 95, 1436–1438 (2004).

108. D. S. Weiss, J. Vala, A. V. Thapliyal, S. Myrgren, U. Vazirani, and K. B. Whaley, “Another way to approach zero entropy for a finite system of atoms,” Phys. Rev. A 70, 040302 (2004).

107. Y. Kwon and K. B. Whaley, “Nanoscale Quantum Solvation of para-H2 around the Linear OCS Molecule inside 4He Droplets,” J. Low Temp. Phys. 134, 269-274 (2004).

106. P. Huang, H. D. Whitley, and K. B. Whaley, “Structure and Energetics of Helium Adsorption on Nanosurfaces,” J. Low Temp. Phys. 134, 263-268 (2004). Electronic version available at: http://xxx.lanl.gov/abs/physics/0311085.

105. F. Paesani, R. E. Zillich, and K. B. Whaley, “OCS in small para-hydrogen clusters: energetics and structure with N=1–8 complexed hydrogen molecules,” J. Chem. Phys. 119, 11682–11694 (2003).

104. Y. Kwon and K. B. Whaley, “Microscopic two-fluid theory of rotational constants of the OCS-H2 complex in 4He droplets,” J. Chem. Phys. 119, 1986–1995 (2003).

103. A. Viel and K. B. Whaley, “Structure and Spectroscopy of Doped Helium Clusters Using Quantum Monte Carlo Techniques,” Int. J. Mod. Phys. B 17, 5267–5277 (2003). Electronic version at: http://xxx.lanl.gov/physics/0206023.

102. N. Shenvi, K. Brown, and K. B. Whaley, “Effects of a Random Noisy Oracle on Search Algorithm Complexity,” Phys. Rev. A 68, 052313 (2003).

101. J. Schrier and K. B. Whaley, “Tight-binding g-factor calculations of CdSe nanostructures,” Phys. Rev. B 67, 235301 (2003). Selected for publication in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), June 16, 2003.

100. J. Zhang, J. Vala, S. Sastry, and K. B. Whaley, “Exact Two-Qubit Universal Quantum Circuit,” Phys. Rev. Lett. 91, 027903 (2003). Selected for publication in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), July 21, 2003, and the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), July 2003.

99. K. R. Brown, K. M. Dani, D. M. Stamper-Kurn, and K. B. Whaley, “Deterministic optical Fock-state generation,” Phys. Rev. A 67, 043818-1–043818-16 (2003). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), May 2003.

98. P. Huang and K. B. Whaley, “Localized helium excitations in 4HeN-benzene clusters,” Phys. Rev. B 67, 155419 (2003). Selected for publication in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), May 12, 2003.

97. R. E. Zillich and K. B. Whaley, “Comparison of Rotational Energies and Rigidity of OCS-paraH2 and OCS-4He Complexes,” Chem. Phys. 295, 275–285 (2003).

96. N. Shenvi, J. Kempe, and K. B. Whaley, “A Quantum Random Walk Search Algorithm,” Phys. Rev. A 67, 052307 (2003). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), June 2003.

95. J. Zhang, J. Vala, S. Sastry, and K. B. Whaley, “Geometric theory of nonlocal two-qubit operations,” Phys. Rev. A 67, 042313 (2003). Selected for publication in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), April 28, 2003, and the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), May 2003.

94. K. R. Brown, J. Vala, and K. B. Whaley, “Scalable ion trap quantum computation in decoherence-free subspaces with pairwise interactions only,” Phys. Rev. A 67, 012309 (2003). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), February 2003.

93. F. Paesani, A. Viel, F. A. Gianturco, and K. B. Whaley, “Transition from molecular complex to quantum solvation in 4HeNOCS,” Phys. Rev. Lett. 90, 073401 (2003). Selected for publication in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), March 3, 2003.

92. M. V. Patel, A. Viel, F. Paesani, P. Huang, and K. B. Whaley, “Effects of molecular rotation on densities in doped 4He clusters,” J. Chem. Phys. 118, 5011–5027 (2003).

91. J. Vala and K. B. Whaley, “Encoded universality for generalized anisotropic exchange Hamiltonians,” Phys. Rev. A 66, 022304 (2002). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), August 2002, and in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), August 19, 2002.

90. Y. Kwon and K. B. Whaley, “Nanoscale Molecular Superfluidity of Hydrogen,” Phys. Rev. Lett. 89, 273401-1–273401-4 (2002). Selected for publication in the Virtual Journal of Nanoscale Science & Technology (http://www.vjnano.org), January 6, 2003.

89. P. Huang and K. B. Whaley, “Density dependence of hydrodynamic response to SF6 rotation in superfluid helium,” J. Chem. Phys. 117, 11244 (2002).

88. J. Kempe and K. B. Whaley, “Exact gate sequences for universal quantum computation using the XY-interaction alone,” Phys. Rev. A 65, 052330 (2002). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), May 2002.

87. A. Viel, M. V. Patel, P. Niyaz, and K. B. Whaley, “Importance sampling in rigid body diffusion Monte Carlo,” Computer Physics Communications 145, 24–47 (2002).

86. K. R. Brown, D. A. Lidar, and K. B. Whaley, “Quantum computing with quantum dots on quantum linear supports,” Phys. Rev. A 65, 012307 (2002).

85. F. Paesani, F. A. Gianturco, and K. B. Whaley, “Molecular evidence for selective localization of a quantum solvent: OCS in helium droplets,” Europhys. Lett. 56, 658–664 (2001).

84. F. Paesani, F. A. Gianturco, and K. B. Whaley, “Microsolvation and vibrational shifts of OCS in helium clusters,” J. Chem. Phys. 115, 10225–10238 (2001).

83. A. Viel and K. B. Whaley, “Quantum structure and rotational dynamics of HCN in helium clusters,” J. Chem. Phys. 115, 10186–10198 (2001).

82. Y. Kwon and K. B. Whaley, “Superfluid solvation structure of OCS in helium clusters,” J. Chem. Phys. 115, 10146–10153 (2001).

81. D. Bacon, K. R. Brown, and K. B. Whaley, “Coherence-Preserving Quantum Bits,” Phys. Rev. Lett. 87, 247902 (2001).

80. J. Kempe, D. Bacon, D. P. DiVincenzo, and K. B. Whaley, “Encoded Universality from a Single Physical Interaction,” Quantum Information & Computation 1 Special Volume, 33–55 (2001).

79. D. A. Lidar, Z. Bihary, and K. B. Whaley, “From completely positive maps to the quantum Markovian semigroup master equation,” Chemical Physics 268, 35–53 (2001).

78. J. Kempe, D. Bacon, D. A. Lidar, and K. B. Whaley, “Theory of decoherence-free fault tolerant universal quantum computation,” Phys. Rev. A 63, 042307 (2001).

77. D. A. Lidar, D. Bacon, J. Kempe, and K. B. Whaley, “Decoherence-free subspaces for multiple-qubit errors. II. Universal, fault-tolerant quantum computation,” Phys. Rev. A 63, 022307 (2001).

76. D. A. Lidar, D. Bacon, J. Kempe, and K. B. Whaley, “Decoherence-free subspaces for multiple-qubit errors: I. Characterization” Phys. Rev. A 63, 022306 (2001).

75. Y. Kwon and K. B. Whaley, “Localization of helium at an aromatic molecule in superfluid helium clusters,” J. Chem. Phys. 114, 3163–3169 (2001).

74. J. P. Toennies, A. F. Vilesov, and K. B. Whaley, “Superfluid Helium Droplets: An Ultracold Nanolaboratory,” feature article in Physics Today 54, 31–37, (February 2001).

73. D. P. DiVincenzo, D. Bacon, J. Kempe, G. Burkard, and K. B. Whaley, “Universal quantum computation with the exchange interaction,” Nature 408, 339–342 (2000).

72. Y. Kwon, P. Huang, M. V. Patel, D. Blume, and K. B. Whaley, “Quantum solvation and molecular rotations in superfluid helium clusters,” invited Focus Article (new series) in J. Chem. Phys. 113, 6469–6501 (2000).

71. D. Bacon, J. Kempe, D. A. Lidar, and K. B. Whaley, “Universal Fault-Tolerant Quantum Computation on Decoherence-Free Subspaces,” Phys. Rev. Lett. 85, 1758–1761 (2000).

70. D. A. Lidar, D. Bacon, J. Kempe, and K. B. Whaley, “Protecting quantum information encoded in decoherence-free states against exchange errors,” Phys. Rev. A 61, 052307 (2000).

69. D. Blume and K. B. Whaley, “Tunneling splittings in water trimer by projector Monte Carlo,” J. Chem. Phys. 112, 2218–2226 (2000).

68. Y. Kwon and K. B. Whaley, “Atomic-Scale Quantum Solvation Structure in Superfluid Helium-4 Clusters,” Phys. Rev. Lett. 83, 4108–4111 (1999).

67. E. Lee, D. Farrelly, and K. B. Whaley, “Rotational Level Structure of SF6-Doped 4HeN Clusters,” Phys. Rev. Lett. 83, 3812–3815 (1999).

66. D. Bacon, D. A. Lidar, and K. B. Whaley, “Robustness of decoherence-free subspaces for quantum computation,” Phys. Rev. A 60, 1944–1955 (1999).

65. D. A. Lidar, D. Bacon, and K. B. Whaley, “Concatenating Decoherence-Free Subspaces with Quantum Error Correcting Codes,” Phys. Rev. Lett. 82, 4556–4559 (1999).

64. K. Leung and K. B. Whaley, “Surface relaxation in CdSe nanocrystals,” J. Chem. Phys. 110, 11012–11022 (1999).

63. S. Pokrant and K. B. Whaley, “Tight-binding studies of surface effects on electronic structure of CdSe nanocrystals: the role of organic ligands, surface reconstruction, and inorganic capping shells,” Eur. Phys. J. D 6, 255–267 (1999).

62. D. Blume, M. Mladenović, M. Lewerenz, and K. B. Whaley, “Excited states of van der Waals clusters by projector Monte Carlo, with application to excitations of molecules in small 4Hen,” J. Chem. Phys. 110, 5789–5805 (1999).

61. D. A. Lidar, I. L. Chuang, and K. B. Whaley, “Decoherence-Free Subspaces for Quantum Computation,” Phys. Rev. Lett. 81, 2594–2597 (1998).

60. D. Blume, M. Lewerenz, and K. B. Whaley, “Excited states by quantum Monte Carlo method,” Mathematics and Computers in Simulation 47, 133–141 (1998).

59. T. Cui, G. T. Zou, and K. B. Whaley, “Interaction Potentials and Equation of State of Solid Deuterium—a Path Integral Monte Carlo Study,” Chinese Physics Letters 15, 287–289 (1998).

58. K. Leung, S. Pokrant, and K. B. Whaley, “Exciton Fine Structure in CdSe Nanoclusters,” Phys. Rev. B 57, 12291 (1998).

57. D. Blume, M. Lewerenz, and K. B. Whaley, “Quantum Monte Carlo Methods for Rovibrational States of Molecular Systems,” J. Chem. Phys. 107, 9067 (1997).

56. K. Leung and K. B. Whaley, “Electron-hole interactions in silicon nanocrystals,” Phys. Rev. B 56, 7455–7468 (1997).

55. T. Cui, E. Cheng, B. J. Alder, and K. B. Whaley, “Rotational Ordering in Solid Deuterium and Hydrogen: A Path Integral Monte Carlo Study,” Phys. Rev. B 55, 12253 (1997).

54. D. Blume, M. Lewerenz, P. Niyaz, and K. B. Whaley, “Excited states by quantum Monte Carlo methods: Imaginary time evolution with projection operators,” Phys. Rev. E 55, 3664–3675 (1997).

53. N. A. Hill and K. B. Whaley, “Size Dependence of Excitons in Silicon Nanocrystals—Reply to Comment by Delerue, Lannoo and Allan,” Phys. Rev. Lett. 76, 3039 (1996).

52. N. A. Hill and K. B. Whaley, “Two-particle calculation of excitonic effects in semiconductor nanocrystals,” Chem. Phys. 210, 117–133 (1996).

51. E. Cheng and K. B. Whaley, “Theoretical calculations of zero-temperature absorption spectra of Li in solid H2,” J. Chem. Phys. 104, 3155–3175 (1996).

50. E. Cheng, M. A. McMahon, and K. B. Whaley, “Current and Condensate Distributions in Rotationally Excited States of Quantum Clusters,” J. Chem. Phys. 104, 2669 (1996).

49. Y. K. Kwon, D. M. Ceperley, and K. B. Whaley, “Path-Integral Monte Carlo Study of SF6-Doped Helium Clusters,” J. Chem. Phys. 104, 2341 (1996).

48. M. A. McMahon, R. N. Barnett, and K. B. Whaley, “Dopant location in SF6He39,40,” J. Chem. Phys. 104, 5080–5093 (1996).

47. N. A. Hill and K. B. Whaley, “A Theoretical Study of Light Emission from Nanoscale Silicon,” J. Electronic Materials 25, 269 (1996).

46. M. A. McMahon, R. N. Barnett, and K. B. Whaley, “Static and Dynamical Distortions of Helium Clusters,” Z. Phys. B 98, 421 (1995).

45. M. A. McMahon and K. B. Whaley, “Quantum Monte Carlo studies of anisotropy and rotational states in HeNCl2,” J. Chem. Phys. 103, 2561–2571 (1995).

44. N. A. Hill and K. B. Whaley, “Theoretical analysis of the geometries of luminescent regions in porous silicon,” Appl. Phys. Lett. 67, 1125–1127 (1995).

43. N. A. Hill and K. B. Whaley, “Size Dependence of Excitons in Silicon Nanocrystals,” Phys. Rev. Lett. 75, 1130–1133 (1995).

42. R. N. Barnett and K. B. Whaley, “Molecular impurities in helium clusters,” invited feature article, Z. Phys. D 31, 75–84 (1994).

41. M. A. McMahon and K. B. Whaley, “Variational and diffusion Monte Carlo studies of (H2)N clusters,” Chem. Phys. 182, 119–130 (1994).

40. K. B. Whaley, “Time-independent theory of quantum scattering from disordered surfaces,” invited contribution to special issue of Computer Physics Communications 80, 17–31 (1994).

39. N. A. Hill and K. B. Whaley, “A theoretical study of the influence of the surface on the electronic structure of CdSe nanoclusters,” J. Chem. Phys. 100, 2831–2837 (1994).

38. K. B. Whaley, “Structure and dynamics of quantum clusters,” invited review for International Reviews in Physical Chemistry 13, 41–84 (1993).

37. R. N. Barnett and K. B. Whaley, “Molecules in helium clusters: SF6HeN,” J. Chem. Phys. 99, 9730–9744 (1993).

36. M. McMahon, R. N. Barnett, and K. B. Whaley, “Rotational excitations of quantum liquid clusters: He7 and (H2)7,” J. Chem. Phys. 99, 8816–8829 (1993).

35. N. A. Hill and K. B. Whaley, “Electronic structure of semiconductor nanoclusters: A time dependent theoretical approach,” J. Chem. Phys. 99, 3707–3715 (1993).

34. R. N. Barnett and K. B. Whaley, “Variational and diffusion Monte Carlo techniques for quantum clusters,” Phys. Rev. A. 47, 4082–4098 (1993).

33. P. Reilly, R. A. Harris, and K. B. Whaley, “Quantum diffusion of light interstitials: One-phonon contribution to the impurity-lattice scattering,” Phys. Rev. B 47, 5721–5730 (1993).

32. P. Reilly, R. A. Harris, and K. B. Whaley, “Multiple-band theory of dynamics for interacting adsorbates coupled to phonons. II. Single adsorbate dynamics,” J. Chem. Phys. 97, 6975–6990 (1992).

31. W. Alba and K. B. Whaley, “Monte Carlo studies of grain boundary segregation and ordering,” J. Chem. Phys. 97, 3674–3687 (1992).

30. W. Alba and K. B. Whaley, Erratum to “A Mean-Field Theory of Grain Boundary Segregation,” J. Chem. Phys. 96, 9245 (1992).

29. Q. Zhang and K. B. Whaley, “Many-particle quantum dynamics: An exact algorithm for correlated motion on lattices,” J. Chem. Phys. 96, 5318–5333 (1992).

28. R. N. Barnett and K. B. Whaley, “Monte Carlo study of impurities in quantum clusters: H24HeN, N=2-19,” J. Chem. Phys. 96, 2953–2965 (1992).

27. P. Reilly, R. A. Harris, and K. B. Whaley, “Multiple-band theory of dynamics for interacting adsorbates coupled to phonons. I. Variationally optimized Hamiltonian,” J. Chem. Phys. 95, 8599–8615 (1991).

26. K. B. Whaley and A. Bennett, “Quantum scattering from disordered surfaces,” J. Chem. Phys. 95, 6136–6150 (1991).

25. W. L. Alba and K. B. Whaley, “A mean-field theory of grain boundary segregation,” J. Chem. Phys. 95, 4427–4438 (1991).

24. Q. Zhang, and K. B. Whaley, “Quantum relaxation in high density fermion and boson tunneling dynamics: Implications for low temperature anomalous surface diffusion,” J. Chem. Phys. 95, 1417–1420 (1991).

23. Q. Zhang and K. B. Whaley, “Exact time-dependent propagation of vacancy motion in the t-J limit of the two-dimensional Hubbard Hamiltonian,” Phys. Rev. B. 43, 11062–11070 (1991).

22. M. V. Rama Krishna and K. B. Whaley, “Structure of small molecular hydrogen clusters,” Z. Phys. D. 20, 223–226 (1991).

21. M. V. Rama Krishna and K. B. Whaley, “Wave functions of helium clusters,” J. Chem. Phys. 93, 6738–6751 (1990).

20. M. V. Rama Krishna and K. B. Whaley, “Structure and Excitations of Quantum Liquid Clusters,” invited article, Modern Physics Letters B 14, 895–904 (1990).

19. M. V. Rama Krishna and K. B. Whaley, “Microscopic studies of collective spectra of quantum liquid clusters,” J. Chem. Phys. 93,746–759 (1990).

18. M. V. Rama Krishna and K. B. Whaley, “Collective excitations of helium clusters,” Phys. Rev. Lett. 64, 1126–1129 (1990).

17. K. B. Whaley, “Boson enhancement of finite-temperature coherent dynamics for deuterium in metals,” Phys. Rev. B. 41, 3473–3481 (1990).

16. A. D. Kaufman and K. B. Whaley, “Mean-field theories for multidimensional diffusion,” J. Chem. Phys. 90, 2758–2767 (1989).

15. M. V. Rama Krishna and K. B. Whaley, “Excess-electron surface states of helium clusters,” Phys. Rev. B. 38, 11839–11842 (1988).

14. K. B. Whaley and L. M. Falicov, “Delocalization and Correlation Effects in Atomic Systems: Solution of the Hubbard Model for General Spin,” J. Chem. Phys. 87, 7160–7170 (1987).

13. I. P. Hamilton, J. C. Light, and K. B. Whaley, “Potential energy determination by inverse perturbation analysis with local correction functions,” J. Chem. Phys. 85, 5151–5157 (1986).

12. K. B. Whaley, A. Nitzan, and R. B. Gerber, “Quantum diffusion of hydrogen on metal surfaces,” J. Chem. Phys. 84, 5181–5195 (1986)

11. K. B. Whaley, C. Yu, C. S. Hogg, J. C. Light, and S. J. Sibener, “Investigation of the spatially anisotropic component of the laterally averaged molecular hydrogen/Ag(111) physisorption potential,” J. Chem. Phys. 83, 4235–4255 (1985).

10. C. Yu, K. B. Whaley, C. S. Hogg, and S. J. Sibener, “Investigation of the spatially isotropic component of the laterally averaged molecular hydrogen/Ag(111) physisorption potential,” J. Chem. Phys. 83, 4217 (1985).

9. K. B. Whaley and J. C. Light, “A multichannel distorted wave perturbation treatment applied to molecule-surface scattering,” J. Chem. Phys. 81, 3334–3343 (1984).

8. K. B. Whaley and J. C. Light, “R-matrix theory for molecule-surface scattering: Rotationally inelastic scattering of HD from smooth metal surfaces,” J. Chem. Phys. 81, 2144–2153 (1984).

7. K. B. Whaley and J. C. Light, “Rotating-frame transformations: A new approximation for multiphoton absorption and dissociation in laser fields,” Phys. Rev. A 29, 1188–1207 (1984).

6. C. F. Yu, K. B. Whaley, C. S. Hogg, and S. J. Sibener, “Selective Adsorption Resonances in the Scattering of n-H2, p-H2, n-D2, and o-D2 from Ag (111),” Phys. Rev. Lett. 51, 2210–2213 (1983).

5. K. B. Whaley and J. C. Light, “Comment on 'A time-dependent quantum mechanical theory for multiphoton dissociation of diatomic molecules',” J. Chem. Phys. 79, 3604–3605 (1983).

4. C. F. Yu, C. S. Hogg, J. P. Cowin, K. B. Whaley, J. C. Light, and S. J. Sibener, “Rotationally Mediated Selective Adsorption as a Probe of Isotropic and Anisotropic Molecule-Surface Interaction Potentials: HD (J)/Ag(111),” invited contribution, Israel J. Chem. 22, 305–314 (1983).

3. K. B. Whaley and J. C. Light, “A time-independent quantum mechanical theory for multiphoton dissociation of diatomic molecules,” J. Chem. Phys. 77, 1818–1825 (1982).

2. K. B. Whaley, J. C. Light, J. P. Cowin, and S. J. Sibener, “Calculation of Rotationally Mediated Selective Adsorption in Molecule Surface Scattering: HD on Pt (111),” Chem. Phys. Lett. 89, 89–91 (1982).

1. K. B. Whaley and M. S. Child, “Observation of a Condon Reflection Products State Distribution in the Collinear H+Cl2 Reaction,” Faraday Disc. Chem. Soc. 67, 57–65 (1979).