Calculations are based on the isotopic composition of the elements. Mass deficiency due to chemical bonding is not taken into account. The library includes a database of physicochemical and descriptive properties of the chemical elements. Author:Christoph Gohlke ...
In addition to the preprocessing steps before analysis, the script also provides the functionality to consider only a subset of trajectories during the MM-GBSA calculations. This is mainly due to the computational complexity of MM-GBSA compared to other analysis tasks. Therefore, it is common pract...
wherecis the speed of light in vacuum andFthe total flux of the nebula in the given transition, integrated both spatially and spectrally. We assumed an excitation temperature of𝑇exTex= 50 K and a CO abundanceX= 2 × 10−4−4for every object in our calculations and primarily used th...
where Ki = 1/2κBTE represents the kinetic energy of the inserted atom calculated by one-third of the thermal energy of an atom in evaporation source with the temperature of TE, κB is the Boltzmann constant, and Mi represents the mass of the inserted atom. Here, we set the temperature ...
Molecular Mass and Mole concept:The molecular mass of a material is defined as the relative mass of its molecule when measured against the mass of a \(12\,{\rm{C}}\) atom divided by \(12\) units. In layman’s words, it refers to the number of times a molecule of the concerned ...
multiple scattering mass operator method/ A3120 Specific calculations and results for atoms and molecules A3120H Xalpha methods (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules)An exchange-correlation potential model to be used in connection with the multiple...
AB INITIO MOLECULAR ORBITAL CALCULATIONS OF THIRD-ORDER HYPERPOLARIZABILITIES OF ORGANIC MOLECULESPublication » Efficient urea-N and KNO.doi:DOI: 10.1016/B978-0-444-88864-8.50059-5Constantinos EhaliotisIoannis MassasGeorgios PavlouComputer Aided Innovation of New Materials...
molecular dynamics calculationsEnskog theorymass ratiohard sphere mixturesThe dependence of the Enskog self-diffusion coefficients Di,E on mass ratios mi* = mi/m1 in hard sphere mixtures is described by exponential expressions of the form Di,E = D0i,E(m*2)eXi,E in the case of binary ...
1999. Molecular dynamics and free energy calculations applied to affinity maturation in antibody 48G7. Proc. Natl. Acad. Sci. USA. 96 :14330–14335. [ PMC free article ] [ PubMed ]Chong LT, Duan Y, Wang L, Massova I, Kollman PA. Molecular dynamics and free-energy ...
Mass spectrometryGas phaseDFTZirconium tetrachloride was synthesized from the reaction between zirconium metal and chlorine gas at 300 °C and was analyzed by electron impact mass spectrometry (EI-MS). Substantial fragmentation...doi:10.1007/s42452-019-0410-yBorjas Nevarez, Rosendo...