#### 2006

Adsorption of transition-metal atoms on boron nitride nanotube: A density-functional study, Xiaojun Wu and Xiao Cheng Zeng

Structures and relative stability of medium-sized silicon clusters. V. Low-lying endohedral fullerenelike clusters Si_{31}–Si_{40} and Si_{45}, Soohaeng Yoo, N. Shao, C. Koehler, T. Fraunhaum, and Xiao Cheng Zeng

Structures and relative stability of medium-sized silicon clusters. IV. Motif based low-lying clusters Si_{21}–Si_{30}, Soohaeng Yoo and Xiao Cheng Zeng

Search for global-minimum geometries of medium-sized germanium clusters. II. Motif-based low-lying clusters Ge_{21}–Ge_{29}, S. Yoo and Xiao Cheng Zeng

#### 2005

Stereoselective allylation of chiral monoperoxyacetals, Aqeel Ahmed and Patrick Dussault

*Ab initio* calculation of bowl, cage, and ring isomers of C_{20} and C_{20}^{-}, Wei An, Yi Gao, Satya Bulusu, and Xiao Cheng Zeng

In Situ Screening To Optimize Variables in Organic Reactions, David Berkowitz, Mohua Bose, and Sungjo Choi

Search for global minimum geometries for medium sized germanium clusters: Ge_{12}–Ge_{20}, S. Bulusu, S. Yoo, and Xiao Cheng Zeng

The anomalous "stiffness" of biphenydimethyldithiol, D.Q. Feng, Peter A. Dowben, R. Rajesh, and J. Redepenning

*M*_{4}@Si_{28} (*M*=Al,Ga) Metal-encapsulated tetrahedral silicon fullerene, Yi Gao and Xiao Cheng Zeng

Large-scale molecular-dynamics simulation of nanoscale hydrophobic interaction and nanobubble formation, Takahiro Koishi, Kenji Yasuoka, Toshikazu Ebisuzaki, S. Yoo, and Xiao Cheng Zeng

Orientation of single crystals using linear approximations to NMR transits, Young-Sik Kye, Xingang Zhao, and Gerard S. Harbison

Deconvolution of the Co_{3}O_{4}(110) Fuchs–Kliewer phonon spectrum, E.M. Marsh, S.C. Petitto, G.S. Harbison, K.W. Wulser, and Marjorie Langell

Determining the optimal size of small molecule mixtures for high throughput NMR screening, Kelly A. Mercier and Robert Powers

Cooperative effects in two-dimensional ring-like networks of three-center hydrogen bonding interactions, Ruben D. Parra, Satya Bulusu, and Xiao Cheng Zeng

Solution structure of *Archaeglobus fulgidis* peptidyl-tRNA hydrolase (Pth2) provides evidence for an extensive conserved family of Pth2 enzymes in archea, bacteria, and eukaryotes, Robert Powers, Nebojsa Mirkovic, Sharon Goldsmith-Fischman, Thomas B. Acton, Yi-wen Chiang, Yuanpeng J. Huang, LiChung Ma, P. K. Rajan, John R. Cort, Michael A. Kennedy, Jinfeng Liu, Burkhard Rost, Barry Honig, Diana Murray, and Gaetano T. Montelione

Using Databases and Computational Techniques to Infer the Function of Novel Proteins, Viswanathan Ramanathan, Kelly A. Mercier, Robert Powers, and Peter Revesz

Dissociative electron attachment to uracil deuterated at the N_{1} and N_{3} positions, A. M. Scheer, C. Silvernail, John A. Belot Jr., Gordon A. Gallup, and Paul Burrow

Biologically Active Fluorescent Farnesol Analogs, Roman Shchepin, Razvan Dumitru, Kenneth Nickerson, Miranda Lund, and Patrick Dussault

The elastic constants and related properties of β-HMX determined by Brillouin scattering, Lewis L. Stevens and Craig J. Eckhardt

A macroscopic kinetic model for DNA polymerase elongation and high-fidelity nucleotide election, Steve Viljoen, Mark A. Griep, Michael Nelson, and Hendrik J. Viljoen

Melting temperature of ice *I*_{h} calculated from coexisting solid-liquid phases, J. Wang, S. Yoo, Jaeil Bai, James R. Morris, and Xiao Cheng Zeng

Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si_{15} to Si_{20}, Soohaeng Yoo and Xiao Cheng Zeng

Chlorella Virus-Encoded Deoxyuridine Triphosphatases Exhibit Different Temperature Optima, Yuanzheng Zhang, Hideaki Moriyama, Kohei Homma, and James L. Van Etten

Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials, H. Zhou, Ruqiang Feng, Dennis J. Diestler, and Xiao Cheng Zeng

#### 2004

In situ enzymatic screening (ISES) of P,N-ligands for Ni(0)- mediated asymmetric intramolecular allylic amination, David B. Berkowitz, Weijun Shen, and Gourhari Maiti

Orientation and bonding of biphenyldimethyldithiol, A. N. Caruso, R. Rajesh, G. Gallup, J. Redepenning, and Peter A. Dowben

Magnesium/Methanol: An Effective Reducing Agent for Peroxides , Peng Dai, Patrick Dussault, and Tony K. Trullinger

An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature, Dennis J. Diestler, Z.-B. Wu, and Xiao Cheng Zeng

Curtius rearrangement and Wolff homologation of functionalized peroxides, Patrick Dussault and Chunping Xu

Nanoscale Hydrophobic Interaction and Nanobubble Nucleation, T. Koishi, S. Yoo, K. Yasuoka, Xiao Cheng Zeng, T. Narumi, R. Susukita, A. Kawai, H. Furusawa, A. Suenaga, N. Okimoto, N. Futatsugi, and T. Ebisuzaki

Melting points and thermal expansivities of proton-disordered hexagonal ice with several model potentials, Yuji Koyama, Hideki Tanaka, Guangtu Gao, and Xiao Cheng Zeng

Surface composition and structure of Co_{3}O_{4}(110) and the effect of impurity segregation, S.C. Petitto and Marjorie Langell

^{1}H, ^{13}C, and ^{15}N assignments for the *Archaeglobus fulgidis *protein AF2095, Robert Powers, Thomas B. Acton, Yi-wen Chiang, P. K. Rajan, John R. Cort, Michael A. Kennedy, Jinfeng Liu, LiChung Ma, Burkhard Rost, and Gaetano T. Montelione

Optimization of Conditions for Studies of Protein Unfolding by Hydrogen Exchange/Mass Spectrometry, A.S. Raza and David L. Smith

Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I, Z.-B. Wu, Dennis J. Diestler, Ruqiang Feng, and Xiao Cheng Zeng

Hybrid atomistic-coarse-grained treatment of thin-film lubrication. II, Z.-B. Wu, Dennis J. Diestler, and Xiao Cheng Zeng

*In situ* magnetoresistance of Ni nanocontacts, C-S Yang, Chunjuan Zhang, J. Redepenning, and Bernard Doudin

Evidence that hsp90 Is Involved in the Altered Interactions of *Acanthamoeba castellanii* Variants with Bacteria, Ling Yan, Ronald Cerny, and Jeffrey D. Cirillo

The melting lines of model silicon calculated from coexisting solid–liquid phases, S. Yoo, Xiao Cheng Zeng, and James R. Morris

Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si_{12}–Si_{20}, X.-L. Zhu, Xiao Cheng Zeng, Y.A. Lei, and B. Pan

#### 2003

*Ab initio* studies of quasi-one-dimensional pentagon and hexagon ice nanotubes, Jaeil Bai, C.-R. Su, R.D. Parra, Xiao Cheng Zeng, H. Tanaka, K. Koga, and J.-M. Li

Targeting Methanopterin Biosynthesis To Inhibit Methanogenesis, Razvan Dumitru, Hector Palencia, Scott D. Schroeder, Bree A. DeMontigny, James M. Takacs, Madeline E. Rasche, Jess L. Miner, and Stephen W. Ragsdale

Manufacturing of Novel Continuous Nanocrystalline Ceramic Nanofibers with Superior Mechanical Properties, Youris A. Dzenis, Ruqiang Feng, Gustavo Larsen, Joseph Turner, and Xiao Zeng

Cooperative effects in one-dimensional chains of three-center hydrogen bonding interactions, Ruben D. Parra, Satya Bulusu, and Xiao Cheng Zeng

Electrochemical preparation of chitosan/hydroxyapatite composite coatings on titanium substrates, J. Redepenning, Guhanand Venkataraman, Jun Chen, and Nathan Stafford

Resonant tunneling in magnetoresistive Ni/NiO/Co nanowire junctions, A. Sokolov, Ildar F. Sabiryanov, Evgeny Y. Tsymbal, Bernard Doudin, X. Z. Li, and J. Redepenning

Bulk and interfacial properties of a dipolar-quadrupolar fluid in a uniform electric field: A density-functional approach, V.B. Warshavsky and Xiao Cheng Zeng

Effect of external electric field on the bulk and interfacial properties of weakly dipolar fluid in slab-shaped and sphere-shaped systems, V.B. Warshavsky and Xiao Cheng Zeng

Coarse-graining description of solid systems at nonzero temperature, Z.-B. Wu, Dennis J. Diestler, Ruqiang Feng, and Xiao Cheng Zeng

Effect of polarizability of halide anions on the ionic salvation in water clusters, S. Yoo, Y.A. Lei, and Xiao Cheng Zeng

Global geometry optimization of silicon clusters described by three empirical potentials, S. Yoo and Xiao Cheng Zeng

Structures and stabilities of small silicon clusters: *Ab initio* molecular-orbital calculations of Si_{7}–Si_{11}, Xiaolei Zhu and Xiao Cheng Zeng

#### 2002

Heterogeneous nucleation on mesoscopic wettable particles: A hybrid thermodynamic/density-functional theory, T.V. Bykov and Xiao Cheng Zeng

A model for mechanochemical transformations: Applications to molecular hardness, instabilities, and shock initiation of reaction, Tadeusz Luty, Piotr Ordon, and Craig J. Eckhardt

Applications of NMR to structure-based drug design in structural genomics, Robert Powers

Bulk and interfacial properties of quadrupolar fluids, V.B. Warshavsky and Xiao Cheng Zeng

Effect of an Electric Field on the Surface Tension of a Dipolar-Quadrupolar Fluid and Its Implication for Sign Preference in Droplet Nucleation, V.B. Warshavsky and Xiao Cheng Zeng

Monte Carlo simulation of vapor–liquid binodal of water, S. Yoo and Xiao Cheng Zeng

#### 2001

Quorum Sensing in the Dimorphic Fungus *Candida albicans* Is Mediated by Farnesol, Jacob M. Hornby, Ellen C. Jensen, Amber C. Lisec, Joseph J. Tasto, Brandon Jahnke, Richard Shoemaker, Patrick Dussault, and Kenneth Nickerson

Molecular dynamics simulation of supersaturated vapor nucleation in slit pore. II. Thermostatted atomic-wall model, K.T. Kholmurodov, K. Yasuoka, and Xiao Cheng Zeng

Nature of oxygen at rocksalt and spinel oxide surfaces, Marjorie Langell, J.G. Kim, D.L. Pugmire, and W. McCarroll

Preliminary X-ray diffraction studies of the transcriptional inhibitory antibody Fab41.4, Johanna Mazlo, Robyn L. Stanfield, Ian A. Wilson, Steven H. Hinrichs, and John J. Stezowski

Nucleation of Water and Methanol Droplets on Cations and Anions: The Sign Preference, K.J. Oh, G.T. Gao, and Xiao Cheng Zeng

Effect of carrier-gas pressure on barrier to nucleation: Monte Carlo simulation of water/nitrogen system, K.J. Oh and Xiao Cheng Zeng

Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers .X=HCN, CH_{3}OH., Ruben D. Parra, Makoto Furukawa, Bing Gong, and Xiao Cheng Zeng

Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems, Ruben D. Parra, Bing Gong, and Xiao Cheng Zeng

A Greek cross dodecaphenylene: sparteine-mediated asymmetric synthesis of chiral *D*_{2}-symmetric π-conjugated tetra-*o*-phenylenes, Andrzej Rajca, Hua Wang, Pavel Bolshov, and Suchada Rajca

Effects of external electric field on the interfacial properties of weakly dipolar fluid, V.B. Warshavsky, T.V. Bykov, and Xiao Cheng Zeng

Monte Carlo simulation of homogeneous binary vapor–liquid nucleation: Mutual enhancement of nucleation in a partially miscible system, S. Yoo, K.J. Oh, and Xiao Cheng Zeng

Multiple Separations Facilitate Identification of Protein Variants by Mass Spectrometry, Zhongli Zhang, David L. Smith, and Jean B. Smith

#### 2000

Structural Relatedness of Distinct Determinants Recognized by Monoclonal Antibody TP25.99 on ß_{2}-Microglobulin-Associated and ß_{2}-Microglobulin-Free HLA Class I Heavy Chains, Smruti A. Desai, Xinhui Wang, Elvyra J. Noronha, Qinwei Zhou, Vera Rebmann, Hans Grosse-Wilde, Franklin J. Moy, Robert Powers, and Soldano Ferrone

Freezing transition of a strongly dipolar simple fluid, G.T. Gao and Xiao Cheng Zeng

Nonlinear effects of physisorption on static friction, G.T. Gao, Xiao Cheng Zeng, and Dennis J. Diestler

The melting temperature of proton-disordered hexagonal ice: A computer simulation of 4-site transferable intermolecular potential model of water, G.T. Gao, Xiao Cheng Zeng, and Hideki Tanaka

Ice nanotube: What does the unit cell look like?, Kenichiro Koga, Ruben D. Parra, Hideki Tanaka, and Xiao Cheng Zeng

A small-system ensemble Monte Carlo simulation of supersaturated vapor: Evaluation of barrier to nucleation, K.J. Oh and Xiao Cheng Zeng

Quantitative measurement of guest–host interactions in supramolecular systems: A comparative Brillouin scattering study of the Dianin’s compound clathrand and two of its isostructural clathrates, C.A. Sandstedt, D. Michalski, and Craig J. Eckhardt

Femtosecond luminescence dynamics in a nonlinear optical organic dendrimer , O. Varnavski, A. Leanov, L. Liu, James Takacs, and T. Goodson III

Molecular dynamics simulation of supersaturated vapor nucleation in slit pore, K. Yasuoka, G.T. Gao, and Xiao Cheng Zeng

#### 1999

A patching model for surface tension of spherical droplet and Tolman length. II, T.V. Bykov and Xiao Cheng Zeng

A patching model for surface tension and the Tolman length, T.V. Bykov and Xiao Cheng Zeng

Effect of uniform electric field on homogeneous vapor–liquid nucleation and phase equilibria. II. Extended simple point charge model water, G.T. Gao, K.J. Oh, and Xiao Cheng Zeng

Imaging point defects in a liquid environment: A model AFM study, Kenichiro Kago and Xiao Cheng Zeng

Thermodynamic expansion of nucleation free-energy barrier and size of critical nucleus near the vapor-liquid coexistence, Kenichiro Koga and Xiao Cheng Zeng

Valence-band electronic structure of Co_{3}O_{4} epitaxy on CoO(100), Marjorie Langell, M.D. Anderson, G.A. Carson, L. Peng, and S. Smith

Two-dimensional nuclear magnetic resonance correlation spectroscopy at zero field, Ming-Yuan Liao and Gerard S. Harbison

Langmuir monolayers as disordered solids: Disorder and elastic fluctuations in mesophases , Tadeusz Luty, Craig J. Eckhardt, and Jacques Lefebvre

Langmuir monolayers as disordered solids: Strain-tilt-backbone coupling and natural order parameters for the swiveling transitions, Tadeusz Luty, David R. Swanson, and Craig J. Eckhardt

Formation free energy of clusters in vapor-liquid nucleation: A Monte Carlo simulation study, K.J. Oh and Xiao Cheng Zeng

Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol: An *ab initio* study, Ruben D. Parra and Xiao Cheng Zeng

Nickelocene adsorption on single-crystal surfaces, D.L. Pugmire, C.M. Woodbridge, S. Root, and Marjorie Langell

Confined water in hydrophobic nanopores: Dynamics of freezing into bilayer ice, Jan Slovak, Kenichiro Kago, Hideki Tanaka, and Xiao Cheng Zeng

Molecular dynamics study of a phase-separating fluid mixture under shear flow, Ryoichi Yamamoto and Xiao Cheng Zeng

#### 1998

Metathesis-based synthesis of jasmonate and homojasmonate
lactones, candidates for extracellular quorum sensing molecules in
*Candida albicans*, Su C. Cho, Patrick Dussault, Amber D. Lisec, Ellen C. Jensen, and Kenneth W. Nickerson

Validity of Tolman’s equation: How large should a droplet be?, Kenichiro Kago, Xiao Cheng Zeng, and A.K. Shchekin

D/H Exchange in Nitro Diastereomers, Charles A. Kingsbury

The effect of a uniform electric field on homogeneous vapor–liquid nucleation in a dipolar fluid. I. Stockmayer fluid, K.J. Oh, G.T. Gao, and Xiao Cheng Zeng

Contribution of the center-of-mass fluctuation of a liquid cluster to the free energy: A Monte Carlo simulation study, K.J. Oh and Xiao Cheng Zeng

Single crystal Raman spectra of 1,2,4,5-tetrabromobenzene: Calculational and experimental assignment of the internal modes, K.M. White and Craig J. Eckhardt