Computational and Theoretical Chemistry

Scope & Guideline

Driving Innovation in Theoretical and Computational Methods

Introduction

Delve into the academic richness of Computational and Theoretical Chemistry with our guidelines, detailing its aims and scope. Our resource identifies emerging and trending topics paving the way for new academic progress. We also provide insights into declining or waning topics, helping you stay informed about changing research landscapes. Evaluate highly cited topics and recent publications within these guidelines to align your work with influential scholarly trends.
LanguageEnglish
ISSN2210-271x
PublisherELSEVIER
Support Open AccessNo
CountryNetherlands
TypeJournal
Convergefrom 2011 to 2024
AbbreviationCOMPUT THEOR CHEM / Comput. Theor. Chem.
Frequency12 issues/year
Time To First Decision-
Time To Acceptance-
Acceptance Rate-
Home Page-
AddressRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS

Aims and Scopes

The journal 'Computational and Theoretical Chemistry' serves as a platform for the dissemination of cutting-edge research in the field of computational chemistry and theoretical modeling. It focuses on the application of computational techniques to study molecular structures, reaction mechanisms, and material properties, thereby bridging the gap between theoretical predictions and experimental observations.
  1. Computational Chemistry Methods:
    The journal emphasizes methodologies such as Density Functional Theory (DFT), ab initio calculations, and molecular dynamics simulations to investigate the electronic, structural, and thermodynamic properties of molecules and materials.
  2. Material Science Applications:
    Research often focuses on the design, optimization, and characterization of novel materials, including nanomaterials and two-dimensional materials, for applications in electronics, photonics, and energy storage.
  3. Drug Design and Interaction Studies:
    A significant portion of publications explores the computational aspects of drug design, including molecular docking, binding energy calculations, and the interaction of pharmaceuticals with various nanostructures.
  4. Environmental Chemistry:
    The journal includes studies on the adsorption and degradation of pollutants, offering insights into the environmental impact of chemical substances and potential mitigation strategies.
  5. Theoretical Modeling of Reaction Mechanisms:
    Research articles frequently delve into the mechanistic pathways of chemical reactions, utilizing computational methods to predict reaction rates, selectivity, and product formation.
Emerging trends in 'Computational and Theoretical Chemistry' reflect the journal's adaptation to new scientific challenges and the evolving landscape of computational techniques. Recent publications highlight a clear shift towards interdisciplinary research that combines computational chemistry with other fields.
  1. Machine Learning Applications:
    The integration of machine learning techniques in computational chemistry is on the rise, facilitating the prediction of molecular properties and reaction outcomes, thus enhancing the efficiency of research.
  2. Nanotechnology and Drug Delivery Systems:
    There is an increasing focus on the design and optimization of nanomaterials for drug delivery applications, highlighting the intersection of computational chemistry with pharmacology and materials science.
  3. Sustainable Chemistry:
    Research addressing environmental sustainability, including the development of green solvents and materials, as well as the study of pollutant degradation, is gaining prominence within the journal's scope.
  4. Interfacial Studies:
    Emerging studies on the interactions at interfaces, particularly in nanostructured materials and their applications in sensors and catalysts, are becoming more prevalent.
  5. Complex Reaction Mechanisms:
    There is a growing emphasis on unraveling complex reaction mechanisms, particularly in catalysis and biochemical processes, using advanced computational techniques to provide deeper insights.

Declining or Waning

Over recent years, certain themes within 'Computational and Theoretical Chemistry' have shown a decline in publication frequency or focus. This can reflect shifts in research priorities or advancements in methodology that render previous approaches less relevant.
  1. Classical Force Field Simulations:
    While molecular dynamics simulations remain popular, the reliance on classical force fields has decreased as researchers increasingly adopt more sophisticated quantum mechanical approaches like DFT for greater accuracy.
  2. Traditional Organic Synthesis Studies:
    There has been a noticeable decline in publications focusing solely on traditional organic synthesis methods without computational backing, as the field shifts towards more integrated computational-experimental studies.
  3. Basic Quantum Chemistry:
    Papers focusing solely on fundamental quantum chemistry without practical applications or advanced computational techniques have become less common, indicating a move towards application-driven research.
  4. Static Modeling Approaches:
    The use of static models for predicting molecular behavior has waned in favor of dynamic simulations that account for molecular flexibility and environmental interactions.
  5. Single-Parameter Studies:
    Research that examines single parameters in isolation, without considering multi-faceted interactions or broader systems, is being supplanted by more holistic approaches that integrate various factors.

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