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