Oxygen Vacancy-Determined Highly Efficient Oxygen Reduction in NiCo2O4/Hollow Carbon Spheres
ACS applied materials & interfaces 10 (19), 16410-16417 (2018)
学术论文
Publications2018
Lithiophilic-lithiophobic gradient interfacial layer for a highly stable lithium metal anode
Nature communications 9 (1), 3729 (2018)
2015
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Molecular Physics 113 (2), 184-215 (2015)
2012
Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06‑L
The journal of physical chemistry letters 3 (20), 2975-2979 (2012)
Benchmark database for ylidic bond dissociation energies and its use for assessments of electronic structure methods
Journal of Chemical Theory and Computation 8 (8), 2824-2834 (2012)
Verdict: Time-dependent density functional theory “not guilty” of large errors for cyanines
Journal of Chemical Theory and Computation 8 (4), 1255-1259 (2012)
2011
Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory
Chemical Communications 47 (8), 2357-2359 (2011)
Effect of Triton X-100 on the stability of aqueous dispersions of copper phthalocyanine pigment nanoparticles
Journal of colloid and interface science 362 (1), 33-41 (2011)
Carbene rotamer switching explains the reverse trans effect in forming the grubbs second-generation olefin metathesis catalyst
Organometallics 30 (15), 4196-4200 (2011)
Validation of electronic structure methods for isomerization reactions of large organic molecules
Physical Chemistry Chemical Physics 13 (30), 13683-13689 (2011)
Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance
The Journal of Physical Chemistry Letters 2 (16), 1991-1997 (2011)
Density functional theory for reaction energies: test of meta and hybrid meta functionals, range-separated functionals, and other high-performance functionals
Journal of Chemical Theory and Computation 7 (3), 669-676 (2011)
Applications and validations of the Minnesota density functionals
Chemical Physics Letters 502 (1-3), 1-13 (2011)
2010
Computation of nonretarded London dispersion coefficients and Hamaker constants of copper phthalocyanine
Journal of chemical theory and computation 6 (2), 491-498 (2010)
共 266 篇论文