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This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
Proprietary, free trial available Wavefunction, Inc. TeraChem: No No Yes Yes No No Yes No Yes High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available ...
Players are put in the role of a drug dealer with ties to a fictional cartel, and must create and sell drugs while avoiding the local police and Drug Enforcement Administration (DEA). [1] These drugs are created through an in-game "mixing table", which allows the player to create drugs out of existing substances (e.g. amphetamine, baking soda ...
Big Pharma is a simulation game developed by Twice Circled and published by Positech Games where the player builds a drug factory. [3] The game was released on August 27, 2015. Game mechanics
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
A common type of ab initio electronic structure calculation is the Hartree–Fock method (HF), an extension of molecular orbital theory, where electron-electron repulsions in the molecule are not specifically taken into account; only the electrons' average effect is included in the calculation. As the basis set size increases, the energy and ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
In pharmacokinetics, the drug accumulation ratio (R ac) is the ratio of accumulation of a drug under steady state conditions (i.e., after repeated administration) as compared to a single dose. The higher the value, the more the drug accumulates in the body. An R ac of 1 means no accumulation.