Cation−π Interactions and Oxidative Effects on Cu+and Cu2+Binding to Phe, Tyr, Trp, and His Amino Acids in the Gas Phase. Insights from First-Principles Calculations

2006 ◽  
Vol 110 (47) ◽  
pp. 24189-24199 ◽  
Author(s):  
Albert Rimola ◽  
Luis Rodríguez-Santiago ◽  
Mariona Sodupe
Keyword(s):  
Amino Acids ◽  
Gas Phase ◽  
First Principles ◽  
First Principles Calculations ◽  
Π Interactions ◽  
Oxidative Effects

scholarly journals First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene

2020 ◽  
Vol 3 (9) ◽  
pp. 5913-5921 ◽  
Author(s):  
José D. Gouveia ◽  
Gerard Novell-Leruth ◽  
Pedro M. L. S. Reis ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
...  
Keyword(s):  
Amino Acids ◽  
Titanium Carbide ◽  
First Principles ◽  
Adsorption Behavior ◽  
First Principles Calculations

scholarly journals Native like helices in a specially designed β peptide in the gas phase

2015 ◽  
Vol 17 (7) ◽  
pp. 5376-5385 ◽  
Author(s):  
Franziska Schubert ◽  
Kevin Pagel ◽  
Mariana Rossi ◽  
Stephan Warnke ◽  
Mario Salwiczek ◽  
...  
Keyword(s):  
Amino Acids ◽  
Gas Phase ◽  
First Principles ◽  
Open Chain ◽  
Gas Phase Spectroscopy

First principles simulations and gas phase spectroscopy suggest equilibrium of helices for an oligomer of open chain β amino acids.

scholarly journals Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25714-25724 ◽  
Author(s):  
Shou-Tian Sun ◽  
Ling Jiang ◽  
J.W. Liu ◽  
Nadja Heine ◽  
Tara I. Yacovitch ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Spectral Range ◽  
First Principles ◽  
Dihydrogen Phosphate ◽  
First Principles Calculations ◽  
Infrared Multiple Photon Dissociation ◽  
Bending Modes

We report infrared multiple photon dissociation spectra of cryogenically-cooled H2PO4−(H2O)n anions (n = 2–12) in the spectral range of the stretching and bending modes of the solute anion (600–1800 cm−1).

Simulation Study for HTCVD of SiC Using First-Principles Calculation and Thermo-Fluid Analysis

2008 ◽  
Vol 600-603 ◽  
pp. 47-50 ◽  
Author(s):  
Yasuo Kito ◽  
Emi Makino ◽  
Kenji Inaba ◽  
Norikazu Hosokawa ◽  
Hidehiko Hiramatsu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Simulation Study ◽  
First Principles ◽  
Chemical Vapor ◽  
First Principles Calculation ◽  
Reaction Pathways ◽  
Phase Reaction ◽  
First Principles Calculations ◽  
Fluid Analysis ◽  
Partial Pressures

A simulation study for high temperature chemical vapor deposition (HTCVD) of silicon carbide (SiC) is presented. Thermodynamic properties of the species were derived from the first-principles calculations in order to evaluate the activation energy (Ea) in the gas phase reaction. Pathways producing SiC2 and Si2C from SiCl4-C3H8-H2 system were proposed to investigate the effect of chlorinated species on HTCVD. A thermo-fluid analysis was carried out to estimate the partial pressures of the species. It was found that the main sublimed species of Si, SiC2, Si2C decreased in the SiCl4-C3H8-H2 system compared to the SiH4-C3H8-H2 system. This suggests that the growth rate would decrease in the atmosphere of chlorinated species at around 2500°C.

Understanding the Gas Phase Chemistry of Alkanes with First-Principles Calculations

2018 ◽  
Vol 63 (7) ◽  
pp. 2430-2437
Author(s):  
Jonathan William Estes ◽  
Mudit Dixit ◽  
Giannis Mpourmpakis
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
First Principles Calculations ◽  
Gas Phase Chemistry ◽  
Phase Chemistry

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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