标题
Electrostatics of solvated systems in periodic boundary conditions
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 90, Issue 24, Pages -
出版商
American Physical Society (APS)
发表日期
2014-12-02
DOI
10.1103/physrevb.90.245101
参考文献
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- (2012) Oliviero Andreussi et al. JOURNAL OF CHEMICAL PHYSICS
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- (2012) Kendra Letchworth-Weaver et al. PHYSICAL REVIEW B
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- (2011) J. Dziedzic et al. EPL
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- (2011) Nicholas D. M. Hine et al. JOURNAL OF CHEMICAL PHYSICS
- Comparison between various finite-size supercell correction schemes for charged defect calculations
- (2011) Hannu-Pekka Komsa et al. PHYSICA B-CONDENSED MATTER
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- (2009) Verónica M. Sánchez et al. JOURNAL OF CHEMICAL PHYSICS
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
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