Theoretical study of structural stability, elastic, electronic and thermodynamic properties of Sc x Ga 1−x P compounds by ab initio calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2016.07.001 ◽

2016 ◽

Vol 8 ◽

pp. 14-21 ◽

Cited By ~ 2

Author(s):

William Celin-Mancera ◽

William López-Pérez ◽

Álvaro González-García ◽

Luz Ramírez-Montes ◽

Rafael González-Hernández

Keyword(s):

Thermodynamic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structural Stability ◽

Theoretical Study

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Theoretical Study of Thermodynamic Properties of Liquid Methyl Tert-Butyl Ether (MTBE) Using Ab Initio Calculations and Monte Carlo Simulation

Revista Processos Químicos ◽

10.19142/rpq.v9i18.321 ◽

2015 ◽

Vol 9 (18) ◽

pp. 271-273

Author(s):

Luciene Borges Silva ◽

Luiz Carlos Gomide Freitas

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Thermodynamic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Methyl Tert Butyl Ether ◽

Butyl Ether ◽

Tert Butyl

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Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

Chemical Communications ◽

10.1039/c5cc08982d ◽

2016 ◽

Vol 52 (9) ◽

pp. 1820-1823 ◽

Cited By ~ 42

Author(s):

Alessandro Erba ◽

Jefferson Maul ◽

Bartolomeo Civalleri

Keyword(s):

Thermal Properties ◽

Thermodynamic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Crystals ◽

Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

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Ab-initio calculations of the elastic and finite-temperature thermodynamic properties of niobium- and magnesium hydrides

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.07.065 ◽

2014 ◽

Vol 39 (28) ◽

pp. 15530-15539 ◽

Cited By ~ 8

Author(s):

A. Junkaew ◽

B. Ham ◽

X. Zhang ◽

R. Arróyave

Keyword(s):

Thermodynamic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Finite Temperature ◽

Magnesium Hydrides

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Synthesis, spectroscopy, electrochemistry and thermal study of vanadyl tridentate Schiff base complexes: theoretical study of the structures of compounds by ab initio calculations

Journal of the Iranian Chemical Society ◽

10.1007/s13738-012-0165-5 ◽

2012 ◽

Vol 10 (2) ◽

pp. 347-355 ◽

Cited By ~ 5

Author(s):

Ali Hossein Kianfar ◽

Sanam Asl Khademi ◽

Roghaye Hashemi Fath ◽

Mahmoud Roushani ◽

Mojtaba Shamsipur

Keyword(s):

Schiff Base ◽

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Thermal Study ◽

Schiff Base Complexes ◽

Tridentate Schiff Base

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Theoretical Study of Dinitrogen Activation in Dinuclear V(II) and V(III) Hexacoordinated Complexes: Ab Initio Calculations on Various Model Compounds

Inorganic Chemistry ◽

10.1021/ic00117a007 ◽

1995 ◽

Vol 34 (13) ◽

pp. 3410-3417 ◽

Cited By ~ 6

Author(s):

Nazzareno Re ◽

Marzio Rosi ◽

Antonio Sgamellotti ◽

Carlo Floriani

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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ChemInform Abstract: A Theoretical Study of the Minimum Energy Structures of Diethylstilbestrol (I) and Its Analogues (II), (III) by Molecular Mechanics (MM2p), MNDO, and ab initio Calculations.

Chemischer Informationsdienst ◽

10.1002/chin.198620054 ◽

1986 ◽

Vol 17 (20) ◽

Author(s):

T. DARDEN ◽

J. D. MCKINNEY ◽

K. GOTTSCHALK ◽

A. T. MAYNARD ◽

L. G. PEDERSEN

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Theoretical Study ◽

Minimum Energy

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ChemInform Abstract: Theoretical Study on the Coordination of Dinitrogen and Related Molecules to Nickel(0): “ab initio” Calculations on the Model Compounds (Ni(PH3)2(N2)), (Ni(PH3)2(N2CH2)), and (Ni(PH3)2(N2H2)).

ChemInform ◽

10.1002/chin.198915001 ◽

1989 ◽

Vol 20 (15) ◽

Author(s):

M. ROSI ◽

A. SGAMELLOTTI ◽

F. TARANTELLI ◽

C. FLORIANI ◽

L. S. CEDERBAUM

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Model Compounds

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Theoretical study of structures, energetics, and electronic properties of small urea clusters by ab initio calculations

Journal of Inorganic Biochemistry ◽

10.1016/s0162-0134(97)80313-3 ◽

1997 ◽

Vol 67 (1-4) ◽

pp. 453

Author(s):

R.V. Belosludov ◽

Zhi-Qiang Li ◽

Yoshiyuki Kawazoe

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Electronic Properties ◽

Theoretical Study

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Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures

Solid State Communications ◽

10.1016/j.ssc.2006.06.013 ◽

2006 ◽

Vol 139 (5) ◽

pp. 197-200 ◽

Cited By ~ 39

Author(s):

Xiao-Feng Li ◽

Xiang-Rong Chen ◽

Chuan-Min Meng ◽

Guang-Fu Ji

Keyword(s):

Thermodynamic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

High Temperatures ◽

Elastic Constants

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Experimental and theoretical study of thermodynamic excess properties of associating liquid alkanol+4-picoline mixtures based on quantum mechanical ab initio calculations

Journal of Molecular Liquids ◽

10.1016/j.molliq.2007.02.001 ◽

2007 ◽

Vol 136 (1-2) ◽

pp. 94-103 ◽

Cited By ~ 10

Author(s):

Eckard Bich ◽

Marzena Dzida ◽

Tatiana Vasiltsova ◽

Andreas Heintz

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Theoretical Study ◽

Excess Properties ◽

Quantum Mechanical ◽

Thermodynamic Excess Properties ◽

Thermodynamic Excess

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