Publications
Found 27 results
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Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B. 113:6041.
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2009. Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.
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2014. Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.
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2014. Orbital magnetic field effects in spin liquid with spinon Fermi sea: Possible application to kappa-(ET)2 Cu2 (CN)3. Phys. Rev. B. 73:155115.
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2006. Variational study of triangular lattice spin-1/2 model with ring exchanges and spin liquid state in kappa-(ET)2 Cu2 (CN)3. Phys. Rev. B. 72:45105.
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2005. Temperature-Dependent Magnetoelectric Effect from First Principles. Phys. Rev. Lett.. 105:87202.
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2010. Microscopic theory of temperature-dependent magnetoelectric effect in Cr2O3. Phys. Rev. Lett.. 105:87202.
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2010. Band bowing and band alignment in InGaN alloys. Appl. Phys. Lett.. 96:21908.
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2010. A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface. The Journal of Physical Chemistry B.
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2014. Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models. The Journal of Physical Chemistry Letters.
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2014. Computational study of the dielectric properties of [La,Sc]2O3 solid solutions. Journal of Applied Physics. 107:74104.
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2010. Theory of a competitive spin liquid state for kappa-(BEDT-TTF) 2Cu2 (CN) 3 and EtMe3Sb [Pd (dmit) 2] 2. arXiv preprint arXiv:1307.0829.
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2013. A continuous Mott transition between a metal and a quantum spin liquid. arXiv preprint arXiv:1403.4258.
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2014. Rapid Microwave Preparation and ab Initio Studies of the Stability of the Complex Noble Metal Oxides La2BaPdO5 and La2BaPtO5. Inorganic chemistry.
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2014. On the Stereochemical Inertness of the Auride Lone Pair: Ab Initio Studies of AAu (A= K, Rb, Cs). Inorganic chemistry. 52:8183–8189.
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2013. Caesium in high oxidation states and as a p-block element. Nature chemistry. 5:846–852.
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2013. High Pressure Electrides: A Predictive Chemical and Physical Theory. Accounts of chemical research. 47:1311–1317.
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2014. Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis. Inorg. Chem.. 51:7569.
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2012. Electronic structure of a single-layer InN quantum well in a GaN matrix. Appl. Phys. Lett.. 102:102103.
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2013. Preface to special topic: A survey of some new developments in heterogeneous catalysis. J. Chem. Phys.. 128 (18):art.no.182501.
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2008. Phase Coexistence Calculations of Reversibly Bonded Block Copolymers: A Unit Cell Gibbs Ensemble Approach. Macromolecules.
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2014. Numerical self-consistent field theory of multicomponent polymer blends in the Gibbs ensemble. Soft Matter. 9:11288–11294.
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2013. Catalysis by Doped Oxides. Chemical Reviews. in press
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2013. Effects of In profile on simulations of InGaN/GaN multi-quantum-well light-emitting diodes. Applied Physics Letters. 105:083507.
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2014. Weak coordination of neutral S-and O-donor proximal ligands to a ferrous porphyrin nitrosyl. Characterization of 6-coordinate complexes at low T. Journal of Inorganic Biochemistry. 121:129.
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2013.