Journal of Computational Chemistry & Molecular Modeling
Call Us: +1 6469050407
  editor@siftdesk.org Sign In | Register
  • Home
  • About Us
  • Journals
  • Guidelines
    • Author Guidelines
    • Editor Guidelines
    • Reviewer Guidelines
  • Policies
    • Publication Ethics
    • Peer Review
    • Open Access
    • Terms & Conditions
Logo
  • Journal Home
  • Special Issue Topics
  • Article In Press
  • Current Issue
  • Archive
  • Submit Manuscript
  • Editorial Members
  • Indexing Archive
  • Processing Fee

© 2010 - 2020 Copyright Sift Desk Journals. All Rights Reserved

profile

Journal of Computational Chemistry & Molecular Modeling

Journal of Computational Chemistry & Molecular Modeling (JCCMM)

ISSN: 2473-6260

Impact Factor: 0.827

A Quantum Chemistry Theory Approach to Catalytic Reactions on Active Sites

Submit Manuscript on this topic
Indexed Articles

Description

A fundamental understanding of catalytic reactions relies on a reliable description of intermediate-active site interactions. Quantum chemistry calculations have been performed since the early 1970s, and further matured in the late 1980s on account of progress in algorithm development and dramatically increased computing power. First-principle approaches provide a framework for looking into aspects of catalytic reactions that are not accessible experimentally and often rely on quantitative accuracy.

Current models provide a rather robust basis for a systematic comparison with experimental results and explanation of experimental data. Using density functional theory (DFT), for example, the forces on atoms can be calculated within the Hellman-Feynman theorem. With the forces acting on atoms being known, various structure optimization techniques and transition state search methods can determine the various states along a reaction pathway. These predicted pathways and energetics provide important information about the reaction mechanism. The location of the transition state is of particular importance here as it determines the height of reaction barriers. Furthermore, the output from the theoretical modeling also includes relevant observables such as structures and bonding energies.

This Research Topic contains accumulated theoretical results particularly on technologically important catalytic processes. Here, the use of quantum theory describing pertinent interactions and the classical dynamics of molecular movement come into play to determine an atomic-level picture of catalytic processes. The potential themes for individual contributions include:

 • Investigation of molecular and dissociative adsorption of molecules on solid surfaces
 • Simulation of thermal and electricity driven chemical reactions catalyzed by solid surfaces
 • Ab initio calculations of reaction rates
 • First-principles based microkinetic and kinetic Monte Carlo simulations
 • Development of methods for ab initio simulations of chemical reactions

Keywords

ab initio methods, computational catalysis, density functional theory, chemical reaction, microkinetic modeling, kinetic monte carlo


Journal Archive

Volume: 6 Issue: 1 Volume: 5 Issue: 3 Volume: 5 Issue: 2 Volume: 5 Issue: 1 Volume: 4 Issue: 4 Volume: 4 Issue: 3 Volume: 4 Issue: 2 Volume: 4 Issue: 1 Volume: 3 Issue: 2 Volume: 3 Issue: 1 Volume: 2 Issue: 3 Volume: 2 Issue: 2 Volume: 2 Issue: 1 Volume: 1 Issue: 2 Volume: 1 Issue: 1

Journal Recent Articles

Author: Kurt V. Mikkelsen
Graphyne: Optical Excitations and Charge Distributions
Author: Sopi Thomas AFFI
Modeling anticancer pharmacophore based on inhibition of HDAC7
Author: Jocelyne Bosson
Computer-Aided Virtual Design of 3-Dehydroquinic Acid Analogues Inhibitors of Dehydroquinase Type II of Mycobacterium tuberculosis with Favorable Pharmacokinetics Profil
Author: Meng Zhang
The characteristic of a novel metalloproteinase from Puccinia helianthi
Author: Melalie Keita
Molecular and Thermodynamic Modeling of the Protein-Ligand Interaction. Application to Computer-Assisted Design of Anti-Competitive Inhibitors of Human Histone Deacetylas
Author: Kre N’Guessan Raymond
Conformational analysis and molecular design of anthranilic acid derivatives as partial agonists of the Farnesoid X Receptor (FXR) with favorable predicted pharmacokineti
Author: Melalie Keita
In silico Design of Novel N-hydrosulfonylbenzamides inhibitors of dengue RNA-dependent RNA polymerase showing favorable predicted pharmacokinetic profiles
Author: MENYE Cyrille
Quantum and Structural Molecular Fragment models used to predict anti-inflammatory activity
Author: Dr. Rogers, D.W.
HELICAL STRUCTURE OF POLYUNSATURATED FATTY ACIDS: GAUSSIAN G4 THERMODYNAMIC FUNCTIONS
Author: MEGNASSAN Eugene
Structure-Based Design of Tetrahydroisoquinoline-Based Hydroxamic Acid Derivatives Inhibiting Human Histone Deacetylase 8
Author: Puis Tshimankinda Mpiana
Facing COVID-19 via anti-inflammatory mechanism of action: Molecular docking and Pharmacokinetic studies of six anti-inflammatory compounds derived from Passiflora ed
Author: THULASIDHASAN J
THEORETICAL INVESTIGATION OF β-CYCLODEXTRIN WITH PYRAZOLINE DERIVATIVE
Author: Tunga Kuhana Arsene
Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease
Author: Sarkar M A Kawsar
Thermochemical, DFT, Molecular Docking and Pharmacokinetic Studies of Methyl β-D-galactopyranoside Esters
Author: Arpita Yadav
Curcumin and pipernonaline to curb diabetes the natural way: A molecular modeling, docking and dynamics simulation study

CONTACT US

Sift Desk Journals,
#591, 600 Madison Ave,
NY, 10022, USA
Call Us: +16469050407
info@siftdesk.org

JOURNALS LINKS

  • Food Science
  • Environmental Studies
  • Computational Chemistry
  • Chemical Engineering
  • Anesthesia & Surgery
  • Cellular & Molecular Physiology
  • Plant Science
  • Aquaculture & Fish Science
  • Nano Technology & Materials Science
  • Allergy & Immunology

QUICK CONTACT

Sift Desk Journals