H2O·HF@C70: Encapsulation Energetics and Thermodynamics

Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

Li@C(60) and Li@C(70) can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C(60), Li(2)@C(60) and Li(3)@C(60) with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Li(x) @C(60) species may be produced for a few small x val...

Chemical Energetics and Thermodynamics

Thermodynamics with a Pinch of Salt : Martian Landscape Energetics

Introduction: A purely energetic approach sheds instructive light on the history of Mars. The vigor of the past Martian hydrological cycle can be estimated from vertical convective heat fluxes, and the corresponding transport of salts into the Northern lowlands can be calculated. The conversion of incident sunlight into advective motions (and specifically, into mechanical work) allows an estima...

Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment

Energetics and thermodynamics of α - iron from first - principles and machine - learning potentials

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mechanisms that determine the macroscopic properties of such material at ordinary or extreme conditions. Ab initio quantummechanical calculations ...