scholarly journals GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands

Nanoscale ◽  
2019 ◽  
Vol 11 (18) ◽  
pp. 9042-9052 ◽  
Author(s):  
Marc Jäger ◽  
Rolf Schäfer ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Gas Phase ◽  
Molecular Species ◽  
First Principles ◽  
Global Optimisation ◽  
Supported Clusters

We present a versatile parallelised genetic algorithm, which is able to perform global optimisation from first principles for pure and mixed free clusters in the gas phase, supported on surfaces or in the presence of one or several atomic or molecular species (ligands or adsorbates).

Reactions in solution

2018 ◽  
Author(s):  
Dennis Sherwood ◽  
Paul Dalby
Keyword(s):  
Phase Equilibria ◽  
Gas Phase ◽  
First Principles ◽  
Unique Feature ◽  
Life Sciences ◽  
Equilibrium Mixture ◽  
Second Law ◽  
Ideal Solution ◽  
Coupled Reactions ◽  
Definition Of

Another key chapter, examining reactions in solution. Starting with the definition of an ideal solution, and then introducing Raoult’s law and Henry’s law, this chapter then draws on the results of Chapter 14 (gas phase equilibria) to derive the corresponding results for equilibria in an ideal solution. A unique feature of this chapter is the analysis of coupled reactions, once again using first principles to show how the coupling of an endergonic reaction to a suitable exergonic reaction results in an equilibrium mixture in which the products of the endergonic reaction are present in much higher quantity. This demonstrates how coupled reactions can cause entropy-reducing events to take place without breaking the Second Law, so setting the scene for the future chapters on applications of thermodynamics to the life sciences, especially chapter 24 on bioenergetics.

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

scholarly journals Translucent Clouds as Testbeds of Basic Chemical Networks

2000 ◽  
Vol 197 ◽  
pp. 31-40
Author(s):  
B. E. Turner
Keyword(s):  
Standard Model ◽  
Gas Phase ◽  
Molecular Species ◽  
Model Reaction ◽  
Gas Phase Chemistry ◽  
Diffuse Cloud ◽  
Phase Chemistry

We have developed comprehensive models, based on the New Standard Model reaction dataset, for the gas-phase chemistry of translucent clouds. These models predict satisfactorily the abundances of 34 of the 38 molecular species observed in both translucent and cold dense clouds. With 3 additional reactions, the models also appear able to explain diffuse cloud abundances.

scholarly journals Bidimensional electronic spectroscopy on indole in gas phase and in water from first principles

2014 ◽  
Vol 1040-1041 ◽  
pp. 295-303 ◽  
Author(s):  
Artur Nenov ◽  
Ivan Rivalta ◽  
Shaul Mukamel ◽  
Marco Garavelli
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Electronic Spectroscopy

scholarly journals HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 94
Author(s):  
Mailing Berwanger ◽  
Rajeev Ahuja ◽  
Paulo Cesar Piquini
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Species ◽  
First Principles ◽  
Density Functional ◽  
2D Materials ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

Atmospheric Gas Phase Chemistry of CH2═NH and HNC. A First-Principles Approach

2014 ◽  
Vol 118 (28) ◽  
pp. 5279-5288 ◽  
Author(s):  
Arne Joakim C. Bunkan ◽  
Yizhen Tang ◽  
Stig R. Sellevåg ◽  
Claus J. Nielsen
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Gas Phase Chemistry ◽  
Phase Chemistry
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