相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Strategies for the optimization of the structure of crystalline compounds
Fabien Pascale et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2022)
The CRYSTAL code, 1976-2020 and beyond, a long story
Roberto Dovesi et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Nuclear and magnetic structures of KMnF3 perovskite in the temperature interval 10 K-105 K
Kevin S. Knight et al.
JOURNAL OF ALLOYS AND COMPOUNDS (2020)
Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition
Roger H. Mitchell et al.
MINERALOGICAL MAGAZINE (2017)
Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations
C. M. Zicovich-Wilson et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
Structural, chemical bonding, electronic and magnetic properties of KMF3 (M = Mn, Fe, Co, Ni) compounds
Hayatullah et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
Cedric Carteret et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon
Alessandro Erba et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Key Role of Covalent Bonding in Octahedral Tilting in Perovskites
P. Garcia-Fernandez et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Structures and phase transitions in perovskites - a group-theoretical approach
CJ Howard et al.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2005)
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
F Pascale et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Calculation of the vibration frequencies of α-quartz:: The effect of Hamiltonian and basis set
CM Zicovich-Wilson et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
分享论文
