Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Quantum mechanical continuum solvation models
J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Suppressing electrolyte-lithium metal reactivity via Li+-desolvation in uniform nano-porous separator
Lithium reactivity with electrolytes leads to their continuous consumption and dendrite
growth, which constitute major obstacles to harnessing the tremendous energy of lithium …
growth, which constitute major obstacles to harnessing the tremendous energy of lithium …
Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation
The mutually corroborated density functional theory (DFT) and molecular dynamics (MD)
simulation methodology were employed to evaluate the inhibition performance of three …
simulation methodology were employed to evaluate the inhibition performance of three …
Covalent organic frameworks as efficient adsorbent for sulfamerazine removal from aqueous solution
S Zhuang, Y Liu, J Wang - Journal of hazardous materials, 2020 - Elsevier
Abstract Here, TPB (triphenylbenzene)–DMTP (dimethoxyterephthaldehyde)-COF was
prepared, characterized and used as effective adsorbent for the removal of sulfamerazine …
prepared, characterized and used as effective adsorbent for the removal of sulfamerazine …
Advanced material modulation of nutritional and phytohormone status alleviates damage from soybean sudden death syndrome
Abstract Customized Cu3 (PO4) 2 and CuO nanosheets and commercial CuO nanoparticles
were investigated for micronutrient delivery and suppression of soybean sudden death …
were investigated for micronutrient delivery and suppression of soybean sudden death …
Redox-switchable carboranes for uranium capture and release
M Keener, C Hunt, TG Carroll, V Kampel… - Nature, 2020 - nature.com
Abstract The uranyl ion (UO22+; U (vi) oxidation state) is the most common form of uranium
found in terrestrial and aquatic environments and is a central component in nuclear fuel …
found in terrestrial and aquatic environments and is a central component in nuclear fuel …
Ultrahigh-printing-speed photoresists for additive manufacturing
T Liu, P Tao, X Wang, H Wang, M He, Q Wang… - Nature …, 2024 - nature.com
Printing technology for precise additive manufacturing at the nanoscale currently relies on
two-photon lithography. Although this methodology can overcome the Rayleigh limit to …
two-photon lithography. Although this methodology can overcome the Rayleigh limit to …
From molecules to solids with the approach
B Delley - The Journal of chemical physics, 2000 - pubs.aip.org
Recent extensions of the DMol 3 local orbital density functional method for band structure
calculations of insulating and metallic solids are described. Furthermore the method for …
calculations of insulating and metallic solids are described. Furthermore the method for …
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
A new implementation of the conductor-like screening solvation model (COSMO) in the
GAUSSIAN94 package is presented. It allows Hartree− Fock (HF), density functional (DF) …
GAUSSIAN94 package is presented. It allows Hartree− Fock (HF), density functional (DF) …