Vibrational spectroscopy of ionic liquids
Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids
since the literature on room temperature molten salts experienced the rapid increase in …
since the literature on room temperature molten salts experienced the rapid increase in …
Metal ion modeling using classical mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …
biochemistry, and materials science. With computational tools increasingly becoming …
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
We present a new local density functional, called M06-L, for main-group and transition
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …
element thermochemistry, thermochemical kinetics, and noncovalent interactions. The …
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations
The Molecular Mechanics/Poisson− Boltzmann Surface Area (MM/PBSA) and the Molecular
Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free …
Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free …
Gaussian-4 theory
LA Curtiss, PC Redfern, K Raghavachari - The Journal of chemical …, 2007 - pubs.aip.org
The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …
Investigation into the shape selectivity of zeolite catalysts for biomass conversion
We investigate the influence of zeolite pore size and shape selectivity on the conversion of
glucose to aromatics. Zeolites having a variety of pore size and shape (small pore ZK-5 …
glucose to aromatics. Zeolites having a variety of pore size and shape (small pore ZK-5 …
[PDF][PDF] electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation
NW Moriarty, RW Grosse-Kunstleve… - … Section D: Biological …, 2009 - journals.iucr.org
The electronic Ligand Builder and Optimization Workbench (eLBOW) is a program module
of the PHENIX suite of computational crystallographic software. It is designed to be a flexible …
of the PHENIX suite of computational crystallographic software. It is designed to be a flexible …
Hydrazine and thermal reduction of graphene oxide: reaction mechanisms, product structures, and reaction design
X Gao, J Jang, S Nagase - The Journal of Physical Chemistry C, 2010 - ACS Publications
The density functional theory method (M05-2X/6-31G (d)) was used to investigate reaction
mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment …
mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment …
QM/MM: what have we learned, where are we, and where do we go from here?
This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
[HTML][HTML] DAVE: a comprehensive software suite for the reduction, visualization, and analysis of low energy neutron spectroscopic data
National user facilities such as the NIST Center for Neutron Research (NCNR) require a
significant base of software to treat the data produced by their specialized measurement …
significant base of software to treat the data produced by their specialized measurement …