Results 31 to 40 of about 164,402 (291)

Nearest-Neighbour and Non-Nearest-Neighbour Non-Covalent Interactions between Substituents in the Aromatic Systems: Experimental and Theoretical Investigation of Functionally Substituted Benzophenones

Molecules, 2022
Benzophenone derivatives exhibit not only biological activity but also act as photo initiator and UV blocker. We carried out experimental and theoretical thermochemical studies of hydroxy- and methoxy-substituted benzophenones.
Artemiy A. Samarov, Stanislav O. Kondratev, Sergey P. Verevkin   +2 more
doaj   +1 more source

Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures: the Fe-Mo system [PDF]

, 2011
We demonstrate how a limited number of ab initio calculations in combination with a simple Debye model can predict a concentration- and temperature-dependent mixing enthalpy for a binary system.
Claessens, Serge, Cottenier, Stefaan, Lejaeghere, Kurt, Van Speybroeck, Veronique, Waroquier, Michel   +4 more
core   +1 more source

Formation enthalpy of BaCe0.7Nd0.2In0.1O2.85

, 2012
In this paper for the first time we synthesized the compound BaCe0.7Nd0.2In0.1O2.85 by solid-state reaction. The phase has orthorhombic structure (space group Pmcn). We also measured the standard formation enthalpies of BaCe0.7Nd0.2In0.1O2.85 by solution calorimetry in 1 M HCl with 0.1 M KI.
Matskevich, M. Yu., Matskevich, N. I., Wolf, Th., Bryzgalova, A. N., Chupakhina, T. I., Anyfrieva, O. I., Vyazovkin, I. V.   +6 more
openaire   +2 more sources

Determination of the Gibbs Formation Energy of CuGaSe2 by EMF Method

International Journal of Electrochemical Science, 2020
The thermodynamic stability of the chalcopyrite CuGaSe2 compound semiconductor was studied. A solid-state electrochemical cell was employed to obtain the standard Gibbs energy of formation of CuGaSe2.
Muhsin Ider
doaj   +1 more source

Cluster expansion Monte Carlo study of phase stability of vanadium nitrides [PDF]

, 2010
Phase stability of stable and metastable vanadium nitrides is studied using density functional theory (DFT) based total-energy calculations combined with cluster expansion Monte Carlo simulation and supercell methods.
Ravi, C., Sahu, H. K., Valsakumar, M. C., van de Walle, Axel   +3 more
core   +1 more source

Tunable Hydrogen Storage in Magnesium - Transition Metal Compounds [PDF]

, 2008
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the thermodynamic and
Brocks, G., de Wijs, Gilles A., Er, S., Tiwari, D., Tiwari, Dhirendra   +4 more
core   +4 more sources

Estimation of Formation Enthalpy for Alkanes from 13C NMR Chemical Shifts

Chinese Journal of Magnetic Resonance, 2019
The quantitative relationship between the 13C NMR chemical shifts of alkanes and their formation enthalpy was studied. A new approach for calculating the formation enthalpy from the 13C NMR chemical shifts was proposed.
WU Ya-xin, CAO Chen-zhong, TENG Li-li
doaj   +1 more source

Calculation of solubility in titanium alloys from first-principles

, 2009
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple Arrhenius-type
Akbarzadeh, Bligaard, Blochl, Calandra, Cava, Ceder, Ceder, Chen, Chepulskii, Clouet, Curtarolo, Curtarolo, Curtarolo, de Fontaine, Fischer, Friedel, Hart, Harutyunyan, Johannesson, Kolmogorov, Kolmogorov, Kolmogorov, Korzhavyi, Kresse, Krivoglaz, Matysina, Mishin, Mishin, Morgan, Perdew, Persson, Roman V. Chepulskii, Siegel, Singh, Stefano Curtarolo, Stucke, van de Walle, Van der Ven, Villars, Wagner, Wolverton, Xu   +41 more
core   +1 more source

A Two-Step Machine Learning Method for Predicting the Formation Energy of Ternary Compounds

Computation, 2023
Predicting the chemical stability of yet-to-be-discovered materials is an important aspect of the discovery and development of virtual materials. The conventional approach for computing the enthalpy of formation based on ab initio methods is time ...
Varadarajan Rengaraj, Sebastian Jost, Franz Bethke, Christian Plessl, Hossein Mirhosseini, Andrea Walther, Thomas D. Kühne   +6 more
doaj   +1 more source

HYDROGEN TRAPPING IN NIOBIUM VANADIUM ALLOYS [PDF]

, 1986
The authors have measured the localised vibrational modes of hydrogen in a Nd0.93V0.07 alloy. As one cools the sample for the first time to 10K one observes that hydrogen is trapped at octahedral sites associated with two substitutional vanadium atoms ...
PICK, MA, SHAPIRO, SM, STONEHAM, AM
core   +1 more source