Reparametrization of the BKW Equation of State for the Triazoles and Comparison of the Detonation Properties of HMX, TNMA and NTO by means of Ab-Initio and Semiempirical Calculations

1998 ◽  
Vol 23 (2) ◽  
pp. 73-76 ◽  
Author(s):  
Maryse Vaullerin ◽  
André Espagnacq ◽  
Bernard Blaise
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Semiempirical Calculations ◽  
Detonation Properties

An ab initio MO study of conformation structure of nicotinamide and its derivatives

1983 ◽  
Vol 48 (7) ◽  
pp. 1842-1853 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Wave Functions ◽  
Semiempirical Calculations ◽  
Rigid Rotor ◽  
Qualitative Similarity ◽  
Ab Initio Mo ◽  
Experimental Findings

Conformation of nicotinamide (I), 3-carbamoylpyridinium (IIa), 1-methyl-3-carbamoylpyridinium (IIb), and 1-methyl-1,4-dihydronicotinamide (IIIa) has been studied in the rigid rotor approximation on the basis of non-empirical STO-3G wave functions. The rotation barriers decrease in the order: IIIa > I ~ IIb > IIa. When confronted with semiempirical calculations, the conformation curves of molecular energy show a better qualitative similarity to the EHT than to NDDO and particularly to CNDO/2 curves. Relation of the calculated characteristics to experimental findings is discussed.

scholarly journals Ab Initio Equation of State Data for Hydrogen, Helium, and Water and the Internal Structure of Jupiter

2008 ◽  
Vol 683 (2) ◽  
pp. 1217-1228 ◽  
Author(s):  
Nadine Nettelmann ◽  
Bastian Holst ◽  
André Kietzmann ◽  
Martin French ◽  
Ronald Redmer ◽  
...  
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Internal Structure ◽  
State Data

Ab Initio-Rechnungen zur Protonenaffinität unverzweigter primärer aliphatischer Amine / Ab Initio-Calculations on the Protonaffinity of Unbranched Primary Aliphatic Amines

1984 ◽  
Vol 39 (6) ◽  
pp. 593-595
Author(s):  
Eberhard Heyne ◽  
Gerhard Raabe ◽  
Jörg Fleischhauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Proton Affinity ◽  
Positive Charge ◽  
Semiempirical Calculations ◽  
Aliphatic Amines ◽  
Semiempirical Methods ◽  
Satisfactory Correlation ◽  
Primary Aliphatic Amines

Recently we reported the results of semiempirical calculations (MNDO, MINDO/3) which led us to the conclusion, that the proton-affinity of molecules R-NH2 (R = H, CH3, C2H5, n-C3H7 and n-C4H9) is determined by the ability of the groups R to carry positive charge in the corresponding cations R-NH3+. We did extend our investigations concerning the protonaffinities of primary aliphatic amines including NH3 and performed ab initio calculations with an STO-3G basis. The results qualitatively parallel those obtained by the semiempirical methods mentioned above. In contrast to the semiempirical results we found that there is a satisfactory correlation between the Mulliken-charges of the nitrogen-atoms and of the NH2-groups and the experimental protonaffinities if NH3 is excluded.

Electronic structure and equation of state of PdO2 from ab initio

2011 ◽  
Vol 508 (4-6) ◽  
pp. 215-218 ◽  
Author(s):  
Samir F. Matar ◽  
Gérard Demazeau ◽  
Manfred H. Möller ◽  
Rainer Pöttgen
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Ab Initio

Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma

2016 ◽  
Vol 23 (9) ◽  
pp. 092710 ◽  
Author(s):  
Xiang Gao ◽  
Liang Chen ◽  
Ramón Valencia ◽  
Weiyi Xia ◽  
Weiwei Gao ◽  
...  
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Aluminum Plasma ◽  
Consistent Equation

Equation of state of water based on the SCAN meta-GGA density functional

2020 ◽  
Vol 22 (8) ◽  
pp. 4626-4631 ◽  
Author(s):  
Gang Zhao ◽  
Shuyi Shi ◽  
Huijuan Xie ◽  
Qiushuang Xu ◽  
Mingcui Ding ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Equation Of State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
State Of Water ◽  
Water Based ◽  
Dynamics Simulations ◽  
Better Than

By ab initio molecular dynamics simulations, the newly developed SCAN meta-GGA functional is proved better than the widely used PBE-GGA functional in describing the equation of state of water.

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