Found 27 results[ Author] Title Type Year
Filters: First Letter Of Last Name is M [Clear All Filters]
Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B. 113:6041.. 2009.
Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.. 2014.
Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.. 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.
Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models. The Journal of Physical Chemistry Letters.. 2014.
A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface. The Journal of Physical Chemistry B.. 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.
Electronic structure of a single-layer InN quantum well in a GaN matrix. Appl. Phys. Lett.. 102:102103.. 2013.
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.
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.