New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs.

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Anisotropic Bi2Te3‐based thermoelectric materials have drawn extensive interest in the past decades. Here, n‐type Bi2Te2.7Se0.3 films with superhigh figure of merit are developed through anisotropy control via tuning an external electric field and deposition anisotropy. It is found that the angle of interplanar grain boundaries between (0 1 5) and (0 1 11) planes can be tuned by the applied external electric field, which leads to the strengthened anisotropy of electron mobility and simultaneously maintains low lattice thermal conductivity. Dominated by the unique change in the anisotropy of both lattice thermal conductivity and electron mobility, a record‐high zT value of ≈1.6 at room temperature can be achieved in the as‐deposited n‐type Bi2Te2.7Se0.3 film under 20 V external electric field. This work indicates that the electric field–induced deposition anisotropy control can be used to develop high‐performance Bi2Te3‐based thermoelectric films.

Let (M, ω) be a connected, compact symplectic manifold equipped with a Hamiltonian G action, where G is a connected compact Lie group. Let φ be the moment map. In [12], we proved the following result for G = S 1 action: as fundamental groups of topological spaces, π 1 (M) ∼ = π 1 (M red ), where M red is the symplectic quotient at any value of the moment map φ, and ∼ = denotes "isomorphic to". In this paper, we generalize this result to other connected compact Lie group G actions. We also prove that the above fundamental group is isomorphic to that of M/G. We briefly discuss the generalization of the first part of the results to non-compact manifolds with proper moment maps.

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