scholarly journals Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding

2016 ◽  
Vol 120 (50) ◽  
pp. 10023-10032 ◽  
Author(s):  
Tore Brinck ◽  
Peter Carlqvist ◽  
Joakim H. Stenlid
Keyword(s):  
Electron Attachment ◽  
Halogen Bonding ◽  
Local Electron ◽  
Nucleophilic Reactions ◽  
Attachment Energy

scholarly journals The local electron attachment energy and the electrostatic potential as descriptors of surface–adsorbate interactions

2019 ◽  
Vol 21 (31) ◽  
pp. 17001-17009 ◽  
Author(s):  
Joakim Halldin Stenlid ◽  
Adam Johannes Johansson ◽  
Tore Brinck
Keyword(s):  
Electrostatic Potential ◽  
Electron Attachment ◽  
Surface Reactivity ◽  
Local Surface ◽  
Local Electron ◽  
Attachment Energy

Local DFT-based properties are used for fast rationalization and accurate estimations of local surface reactivity of metal and oxide compounds.

The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion

2009 ◽  
Vol 131 (17) ◽  
pp. 6046-6047 ◽  
Author(s):  
Christopher Adriaanse ◽  
Marialore Sulpizi ◽  
Joost VandeVondele ◽  
Michiel Sprik
Keyword(s):  
Hydroxyl Radical ◽  
Electron Attachment ◽  
Hydroxide Anion ◽  
Attachment Energy

Lithography below 100 nm

1983 ◽  
Vol 41 ◽  
pp. 96-99
Author(s):  
L. D. Jackel
Keyword(s):  
Spatial Distribution ◽  
Electron Beam ◽  
Electron Scattering ◽  
Electron Beam Lithography ◽  
Substrate Material ◽  
Local Electron ◽  
Electron Dose ◽  
Positive Resist ◽  
Exposure Process

Most production electron beam lithography systems can pattern minimum features a few tenths of a micron across. Linewidth in these systems is usually limited by the quality of the exposing beam and by electron scattering in the resist and substrate. By using a smaller spot along with exposure techniques that minimize scattering and its effects, laboratory e-beam lithography systems can now make features hundredths of a micron wide on standard substrate material. This talk will outline sane of these high- resolution e-beam lithography techniques.We first consider parameters of the exposure process that limit resolution in organic resists. For concreteness suppose that we have a “positive” resist in which exposing electrons break bonds in the resist molecules thus increasing the exposed resist's solubility in a developer. Ihe attainable resolution is obviously limited by the overall width of the exposing beam, but the spatial distribution of the beam intensity, the beam “profile” , also contributes to the resolution. Depending on the local electron dose, more or less resist bonds are broken resulting in slower or faster dissolution in the developer.

ON THE THREE-BODY ELECTRON ATTACHMENT TO OXYGEN IN THE PLASMA OF A NON-SELF-MAINTAINED DISCHARGE

1979 ◽  
Vol 40 (C7) ◽  
pp. C7-103-C7-104
Author(s):  
A. N. Vasilieva ◽  
I. A. Grishina ◽  
V. I. Ktitorov ◽  
A. S. Kovalev ◽  
A. T. Rakhimov
Keyword(s):  
Electron Attachment ◽  
Maintained Discharge ◽  
Three Body

Analysis of Operation Margin and Read Speed in 6T- and 8T-SRAM with Local Electron Injected Asymmetric Pass Gate Transistor

2012 ◽  
Vol E95-C (4) ◽  
pp. 564-571 ◽  
Author(s):  
Kousuke MIYAJI ◽  
Kentaro HONDA ◽  
Shuhei TANAKAMARU ◽  
Shinji MIYANO ◽  
Ken TAKEUCHI
Keyword(s):  
Local Electron

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

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