Analytical potentials from "ab initio" computations for the interaction between biomolecules. 3. Reliability and transferability of the pair potentials

1977 ◽  
Vol 99 (17) ◽  
pp. 5550-5557 ◽  
Author(s):  
G. Bolis ◽  
E. Clementi
Keyword(s):  
Ab Initio ◽  
Pair Potentials ◽  
Ab Initio Computations

The conformation of ethyleneurea from microwave spectroscopy and ab initio computations

1988 ◽  
Vol 189 (1-2) ◽  
pp. 81-88 ◽  
Author(s):  
R. Cervellati ◽  
A. Degli Esposti ◽  
D.G. Lister ◽  
P. Palmieri
Keyword(s):  
Ab Initio ◽  
Microwave Spectroscopy ◽  
Ab Initio Computations

scholarly journals Microwave Spectrum, Dipole Moment, Planarity and Stability of syn-Oxalyl Fluoride. Ab Initio Computations of the anti--syn Equilibrium of Oxalyl Fluoride.

1995 ◽  
Vol 49 ◽  
pp. 172-181 ◽  
Author(s):  
K.-M. Marstokk ◽  
Harald Møllendal ◽  
Sture Nordholm ◽  
Per Halfdan Nielsen ◽  
Alf Claesson ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Microwave Spectrum ◽  
Ab Initio Computations

Phase relations in the Fe-P system at high pressures and temperatures from ab initio computations

2020 ◽  
Vol 40 (2) ◽  
pp. 235-244 ◽  
Author(s):  
Nursultan E. Sagatov ◽  
Pavel N. Gavryushkin ◽  
Maksim V. Banayev ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Ab Initio ◽  
High Pressures ◽  
Phase Relations ◽  
P System ◽  
High Pressures And Temperatures ◽  
Ab Initio Computations

scholarly journals Carbides and Nitrides of Zirconium and Hafnium

Materials ◽  
2019 ◽  
Vol 12 (17) ◽  
pp. 2728 ◽  
Author(s):  
Sergey V. Ushakov ◽  
Alexandra Navrotsky ◽  
Qi-Jun Hong ◽  
Axel van de Walle
Keyword(s):  
Experimental Data ◽  
Phase Equilibria ◽  
Ab Initio ◽  
Solid Solutions ◽  
Binary Systems ◽  
Experimental Studies ◽  
Published Data ◽  
Oxygen Solubility ◽  
Melting Temperatures ◽  
Ab Initio Computations

Among transition metal carbides and nitrides, zirconium, and hafnium compounds are the most stable and have the highest melting temperatures. Here we review published data on phases and phase equilibria in Hf-Zr-C-N-O system, from experiment and ab initio computations with focus on rocksalt Zr and Hf carbides and nitrides, their solid solutions and oxygen solubility limits. The systematic experimental studies on phase equilibria and thermodynamics were performed mainly 40–60 years ago, mostly for binary systems of Zr and Hf with C and N. Since then, synthesis of several oxynitrides was reported in the fluorite-derivative type of structures, of orthorhombic and cubic higher nitrides Zr3N4 and Hf3N4. An ever-increasing stream of data is provided by ab initio computations, and one of the testable predictions is that the rocksalt HfC0.75N0.22 phase would have the highest known melting temperature. Experimental data on melting temperatures of hafnium carbonitrides are absent, but minimum in heat capacity and maximum in hardness were reported for Hf(C,N) solid solutions. New methods, such as electrical pulse heating and laser melting, can fill the gaps in experimental data and validate ab initio predictions.

Strong proton-shared hydrogen bonding in a methyl imidazole⋯HCl complex: evidence from matrix isolation infrared spectroscopy and ab initio computations

2020 ◽  
Vol 44 (17) ◽  
pp. 7116-7128 ◽  
Author(s):  
Shubhra Sarkar ◽  
P. K. Sruthi ◽  
N. Ramanathan ◽  
K. Sundararajan
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Methyl Imidazole ◽  
Ab Initio Computations

Evidence for proton-shared hydrogen bonding is provided in a methyl imidazole⋯HCl complex using matrix isolation infrared spectroscopy and ab initio computations.

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