Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
TA Manz, NG Limas - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …
key information about the partitioning of electrons among atoms in materials. The objective …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
Zwitterion functionalized carbon nanotube/polyamide nanocomposite membranes for water desalination
We have shown from both simulations and experiments that zwitterion functionalized carbon
nanotubes (CNTs) can be used to construct highly efficient desalination membranes. Our …
nanotubes (CNTs) can be used to construct highly efficient desalination membranes. Our …
Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic …
We develop a nonempirical atoms-in-molecules (AIM) method for computing net atomic
charges that simultaneously reproduce chemical states of atoms in a material and the …
charges that simultaneously reproduce chemical states of atoms in a material and the …
Non-Ewald methods: theory and applications to molecular systems
I Fukuda, H Nakamura - Biophysical reviews, 2012 - Springer
Several non-Ewald methods for calculating electrostatic interactions have recently been
developed, such as the Wolf method, the reaction field method, the pre-averaging method …
developed, such as the Wolf method, the reaction field method, the pre-averaging method …
Accelerating applications of metal–organic frameworks for gas adsorption and separation by computational screening of materials
T Watanabe, DS Sholl - Langmuir, 2012 - ACS Publications
The selection of metal–organic frameworks (MOFs) for gas adsorption and separation has
become a significant challenge over the past decade because of the large number of new …
become a significant challenge over the past decade because of the large number of new …
Immobilization of Oxygen Atoms in the Pores of Microporous Metal–Organic Frameworks for C2H2 Separation and Purification
T Xu, Z Jiang, P Liu, H Chen, X Lan… - ACS Applied Nano …, 2020 - ACS Publications
The development of porous metal–organic framework (MOF) solids displaying efficient
separation and purification of acetylene is of cardinal significance but challenging in the …
separation and purification of acetylene is of cardinal significance but challenging in the …
Systematic modulation and enhancement of CO 2: N 2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues
An isoreticular series of cobalt-adeninate bio-MOFs (bio-MOFs-11–14) is reported. The
pores of bio-MOFs-11–14 are decorated with acetate, propionate, butyrate, and valerate …
pores of bio-MOFs-11–14 are decorated with acetate, propionate, butyrate, and valerate …
Evaluation of force field performance for high-throughput screening of gas uptake in metal–organic frameworks
High-throughput computational screening is an increasingly useful approach to identify
promising nanoporous materials for gas separation and adsorption applications. The …
promising nanoporous materials for gas separation and adsorption applications. The …