Publications
Phylogenetic distance does not predict competition in green algal communities. Ecosphere. 6:art116.
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2015. Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys. arXiv preprint arXiv:2001.06912.
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2020. Machine-learning the configurational energy of multicomponent crystalline solids. npj Computational Materials. 4:56.
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2019. First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B. 95:214107.
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2017. A unified description of ordering in HCP Mg-RE alloys. Acta Materialia. 124:620–632.
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2017. Connecting the Simpler Structures to Topologically Close-Packed Phases. Physical review letters. 121:255701.
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2019. A new family of liquid and solid guanidine-based n-type dopants for solution-processed perovskite solar cells. Materials Chemistry Frontiers.
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2020. Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B. 113:6041.
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2009. Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.
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2014. Easy Transition Path Sampling Methods: Flexible Length Aimless Shooting and Permutation Shooting. Journal of Chemical Theory and Computation.
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2015. Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.
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2014. Ab initio study of enhanced thermal conductivity in ordered AlGaO3 alloys. Applied Physics Letters. 115:242103.
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2019. First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (Al x Ga1- x) 2O3. APL Materials. 8:091105.
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2020. 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. 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. Microscopic theory of temperature-dependent magnetoelectric effect in Cr2O3. Phys. Rev. Lett.. 105:87202.
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2010. Temperature-Dependent Magnetoelectric Effect from First Principles. Phys. Rev. Lett.. 105:87202.
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2010. Donor defects and small polarons on the TiO2 (110) surface. Journal of Applied Physics. 119:181503.
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2016. Band bowing and band alignment in InGaN alloys. Appl. Phys. Lett.. 96:21908.
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2010. Computational Studies of Protein Aggregation: Methods and Applications. Annual review of physical chemistry. 66:643–666.
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2015. Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models. The Journal of Physical Chemistry Letters.
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2014. A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface. The Journal of Physical Chemistry B.
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2014. Tunable Perovskite-Derived Bismuth Halides: Cs3Bi2 (Cl1–x I x) 9. Inorganic Chemistry.
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2020. Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models. The Journal of chemical physics. 151:094501.
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2019. Computational study of the dielectric properties of [La,Sc]2O3 solid solutions. Journal of Applied Physics. 107:74104.
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2010.