Conspectus Molecular simulation techniques using classical force-fields occupy the space
between ab initio quantum mechanical methods and phenomenological correlations. In …

Because of a number of technological advancements, unconventional hydrocarbons, and in
particular shale gas, have transformed the US economy. Much is being learned, as …

Recent advances on the recovery of oil and gas from shale and tight reservoirs have put in
focus the need for a better understanding of the behavior of fluids under confinement …

Few catalytic processes have garnered attention in practice as persistently as the Fischer-
Tropsch synthesis (FTS); even fewer have led to the passionate mechanistic polemics that …

The value of crude oil accommodated in shale has been recognized and has attracted
increasing attention from the academic and industrial society. The occurrence and mobility …

The Fischer–Tropsch synthesis (FTS) is central in the Gas-to-Liquids (GTL) process, which is
commercially used in the production of environmentally benign transportation fuels from …

DFT functionals are of paramount importance for an accurate electronic and structural
description of transition metal systems. In this work, a systematic analysis using some well …

Fischer–Tropsch synthesis (FTS) is used extensively in the gas-to-liquids (GTL) process to
produce clean, high-quality low emission transportation fuels from synthesis gas. In order to …

Water is a major product of Fischer-Tropsch synthesis, and hence the behaviour of water
within Fischer-Tropsch synthesis catalysts and its potential influence on catalyst rate and …

Hydraulic fracturing of low-permeability rocks significantly enhances hydrocarbon
production from unconventional reservoirs. However, fluid transport through low …