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High-pressure behavior of crystalline FOX-7 by density functional theory calculationsJijun Zhao; Hong Liu · 2008
Electronic structure and physical properties of ScN in pressure: density-functional theory calculationsPeng-Fei, Guan; Chong-Yu, Wang; Tao, Yu · Chinese Physics B · 2008
Structural stability of TiO <sub/>2</sub> at high pressure in density-functional theory based calculationsWu, Xiang; Holbig, Eva; Steinle-Neumann, Gerd · Journal of Physics: Condensed Matter · 2010
Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculationsZhang, Ping; Wang, Bao-Tian; Zhao, Xian-Geng · Physical Review B · 2010
High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculationsGeng, Hua Y.; Song, Hong X.; Li, J. F.; Wu, Q. · Journal of Applied Physics · 2012
Density Functional Theory Calculations of Pressure Effects on the Structure and Vibrations of 1,1-Diamino-2,2-dinitroethene (FOX-7)Averkiev, Boris B.; Dreger, Zbigniew A.; Chaudhuri, Santanu · The Journal of Physical Chemistry A · 2014
The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculationsWang, Wen-Peng; Liu, Qi-Jun; Liu, Fu-Sheng; Liu, Zheng-Tang · Computational and Theoretical Chemistry · 2019
Chiroptical Spectroscopy of SurfactantsPolavarapu, Prasad L.; Vijay, R. · The Journal of Physical Chemistry A · 2012
Vibrational Analysis of UreaKeuleers, R.; Desseyn, H. O.; Rousseau, B.; Van Alsenoy, C. · The Journal of Physical Chemistry A · 1999
Molecular Structure of ThioureaPuzzarini, Cristina · The Journal of Physical Chemistry A · 2012
Asphaltene Molecular Size and StructureGroenzin, Henning; Mullins, Oliver C. · The Journal of Physical Chemistry A · 1999
Blue-Shifting Hydrogen BondsHermansson, Kersti · The Journal of Physical Chemistry A · 2002
Electronegativity: Chemical Hardness IReed, James L. · The Journal of Physical Chemistry A · 1997
Electronegativity: Chemical Hardness IIReed, James L. · The Journal of Physical Chemistry A · 1997
Demystifying an Electrochemical OscillatorRudolph, Manfred; Hromadova, Magdalena; de Levie, Robert · The Journal of Physical Chemistry A · 1998