Whaley Group Publication List

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

168. 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).

167. 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).

166. 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).

165. 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 (31), 7516 (2007).

164. 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).

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

162. 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).

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

160. K.-P. Marzlin, R. Karasik, B.C. Sanders, and K.B. Whaley, “Decoherence-free subspaces and spontaneous emission cancellation,” Can. J. Phys. 85(6), 641 (2007).

159. 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)

158. K. von Haeften, S. Rudolph, I. Simanovski, M. Havenith, R. Zillich and K. B. Whaley, "Probing phonon-rotation coupling in helium nanodroplets: Infrared spectroscopy of CO and its isotopomers", Phys. Rev. B 73, 054502 (2006).

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

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

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

154. 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).

153. 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).

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

151. 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).

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

149. 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).

148. 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).

147. 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).

146. 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).

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

144. 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).

143. J. Schrier and K. B. Whaley, “Atomistic theory of coherent spin transfer between molecularly bridged quanatum 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.

142. N. Shenvi, R. de Sousa, and K. B. Whaley, “Nonperturbative bounds on electron spin coherence times induced by hyperfine interactions,” Phys. Rev. B71 144419 (2005).

141. Y. Kwon and K. B. Whaley, “Anisotropic and inhomogeneous superfluidity in OCS-doped helium clusters,” Proceedings of the ISSP International Symposium (ISSP-9) on Quantum Condensed Systems published in J. Phys. Chem. Solids 66, 1516-1519 (2005).

140. 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.

139. 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).

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

137. R. Zillich, F. Paesani, Y. Kwon, and K. B. Whaley, “Path integral methods for rotating molecules in superfluids,” J. Chem. Phys. 123, 114301 (2005).

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

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

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

133. 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).

132. 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).

131. 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).

130. 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).

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

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

127. 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)

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

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

124. 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)

123. 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.

122. P.-C. Chen and K. B. Whaley, “Magneto-optical response of CdSe nanostructures,” Phys. Rev. B 70, 045331 (2004)

121. 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)

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

119. 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).

118. 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)

117. 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)

116. 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).

115. 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).

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

113. 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.

112. 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.

111. D. A. Lidar and K. B. Whaley, “Decoherence-Free Subspaces and Subsystems,“ in “Irreversible Quantum Dynamics,“ F. Benatti and R. Floreanini, Eds., pp. 83-120 (Springer Lecture Notes in Physics Vol. 622, Berlin, 2003). Electronic version available at: http://xxx.lanl.gov/abs/quant-ph?0301032.

110. 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.

109. K. Dani, K. Brown, D. Stamper-Kurn, and K. B. Whaley, “Deterministic N-Photon Generation,” in Proceedings of the 6th International Conference on Quantum Communication, Measurement and Computing, J. H. Shapiro and O. Hirota, Eds., (Rinton Press: Princeton, NJ, 2003), pp. 536–539.

108. 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.

107. 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).

106. 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.

105. J. Vala and K. B. Whaley, “Encoded Universality for Generalized Anisotropic Exchange Interactions,” in Proceedings of the 6th International Conference on Quantum Communication, Measurement and Computing, J. H. Shapiro and O. Hirota, Eds., (Rinton Press: Princeton, NJ, 2003), pp. 307–310.

104. 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.

103. 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 (2002). Selected for publication in the Virtual Journal of Quantum Information (http://www.vjquantuminfo.org), February 2003.

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

101. 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).

100. 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.

99. 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.

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

97. 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.

96. P. Huang, Y. Kwon, and K. B. Whaley, “The Finite-temperature Path Integral Monte Carlo Method and Its Application to Superfluid Helium Clusters,” to appear in Microscopic Approaches to Quantum Liquids in Confined Geometries, E. Krotscheck and J. Navarro, Eds., a volume in Series on Advances in Quantum Many-Body Theory, (World Scientific, 2002). Electronic version at http://xxx.lanl.gov/physics/0204089.

95. A. Viel and K. B. Whaley, “Structure and Spectroscopy of Doped Helium Clusters Using Quantum Monte Carlo Techniques,” in Proceedings of the 11th International Conference on Recent Progress in Many-Body Theories, R. F. Bishop, T. Brandes, K. A Gernoth, N. R. Walet, and Y. Xian, Eds., Advances in Quantum Many-Body Theory, Vol. 5, R. F. Bishop, C. E. Campbell, J. W. Clark, and S. Fantoni, Eds., (World Scientific: Singapore, 2002), p.293-302. Electronic version at http://xxx.lanl.gov/physics/0206023.

94. 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).

93. K. R. Brown, D. A. Lidar, and K. B. Whaley, “Quantum computing with quantum dots on quantum linear supports,” Phys. Rev. A 65, 012307 (2001).

92. P. Huang, A. Viel, and K. B. Whaley, “Efficient Implementation of the Projection Operator Imaginary Time Spectral Evolution (POITSE) Method for Excited States,” in Recent Advances in Quantum Monte Carlo Methods, Part II, W. A. Lester, Jr., S. M. Rothstein and S. Tanaka, Eds., (World Scientific: Singapore, 2002), p. 111. Electronic version at http://xxx.lanl.gov/physics/0203012.

91. 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).

90. 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).

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

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

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

86. 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).

85. D. Bacon, J. Kempe, D. P. DiVincenzo, D. A. Lidar, and K. B. Whaley, “Encoded Universality in Physical Implementations of a Quantum Computer,” to appear in Proceedings of the International Conference on Experimental Implementation of Quantum Computation, Sydney, Australia (IQC 01), publisher Rinton Press, New Jersey. Electronic version at http://xxx.lanl.gov/quant-ph/0102140.

84. 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).

83. 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).

82. 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).

81. 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).

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

79. 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).

78. 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).

77. 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).

76. 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).

75. 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).

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

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

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

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

70. 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).

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

68. 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).

67. D. Blume, M. Mladenovic, 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 ⁴He_n,” J. Chem. Phys. 110, 5789-5805 (1999).

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

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

64. K. B. Whaley, “Spectroscopy and Microscopic Theory of Doped Helium Clusters,” pp. 397-451 in Volume 3 of the serial Advances in Molecular Vibrations and Collision Dynamics, J. Bowman and Z. Bacic, Eds., (JAI Press: New York, 1998).

63. 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).

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

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

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

59. 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).

58. 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).

57. N. A. Hill and K. B. Whaley, “Size Dependence of Excitons in Silicon Nanocrystals--Reply,” Phys. Rev. Lett. 76, 3039 (1996).

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

55. 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).

54. 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).

53. 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).

52. M. A. McMahon, R. N. Barnett, and K. B. Whaley, “Dopant location in SF₆He_39,40,” J. Chem. Phys. 104, 5080-5093 (1996).

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

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

49. M. A. McMahon and K. B. Whaley, “Quantum Monte Carlo studies of anisotropy and rotational states in He_NCl₂,” J. Chem. Phys. 103, 2561-2571 (1995).

48. 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).

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

46. N. A. Hill and K. B. Whaley, “Calculation of the Electronic Structure of Silicon Nanocrystals,” MRS 1994 Fall Symposium Proceedings 358, 25 (MRS: Pittsburgh, 1995).

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

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

43. 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).

42. 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).

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

40. R. N. Barnett and K. B. Whaley, “Molecules in helium clusters: SF₆He_N,” J. Chem. Phys. 99, 9730-9744 (1993).

39. 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).

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

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

36. 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).

35. 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).

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

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

32. 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).

31. R. N. Barnett and K. B. Whaley, “Monte Carlo study of impurities in quantum clusters: H₂⁴He_N, N=2-19,” J. Chem. Phys. 96, 2953-2965 (1992).

30. 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).

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

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

27. 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).

26. 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).

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

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

23. 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).

22. M. V. Rama Krishna and K. B. Whaley, “Superfluidity in Helium Clusters,” in On Clusters and Clustering: from Atoms to Fractals, P. J. Reynolds, Ed., (Elsevier: Amsterdam, 1993).

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

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

19. K. B. Whaley, “Boson Dynamics of Deuterium in Metals,” to appear in Proceedings of the NSF-EPRI Workshop on Anomalous Effects in Deuterated Materials, Washington, DC (October 1989).

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

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

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

15. 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).

14. K. B. Whaley, A. Nitzan, and R. B. Gerber, “Low Temperature Atom Diffusion on Surfaces: Tunneling and Energy Band Structure,” pp. 297-304 in Tunneling, J. Jortner and B. Pullman, Eds., (D. Reidel: Dordrecht, Holland, 1986).

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).