Related Experiment Video
Updated: Feb 19, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
8.7K
Computational Chemistry: The Fate of Current Methods and Future Challenges
Stefan Grimme1, Peter R Schreiner2
1Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.
Angewandte Chemie (International Ed. in English)
|November 7, 2017
Summary
Computational chemistry is advancing rapidly, impacting all areas of chemical science. Future developments in computational chemistry promise even greater power and broader applications.
Area of Science:
- Computational chemistry
- Chemical informatics
- Molecular modeling
Background:
- Computational chemistry has become integral to modern chemical research.
- The field continues to expand its influence across diverse chemical disciplines.
Purpose of the Study:
- To explore the future trajectory of computational chemistry.
- To discuss the anticipated impact of technological advancements on the field.
Main Methods:
- Review of current trends in computational chemistry.
- Analysis of hardware and software development in the field.
Main Results:
- Computational chemistry is a rapidly evolving discipline.
- Advancements in computing power are driving innovation.
Conclusions:
- The future of computational chemistry is promising, with increased capabilities expected.
- The field will likely see even greater integration into all aspects of chemistry.
Related Concept Videos
02:20The Small x Assumption
50.0K
If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
50.0K
01:21Chemical Equilibria: Systematic Approach to Equilibrium Calculations
1.7K
Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...
The first step is to identify all the chemical reactions involved, The...
1.7K
01:06Interfacial Electrochemical Methods: Overview
959
Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
959
02:24Predicting Reaction Outcomes
11.1K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
11.1K
02:00Molecular Models
44.1K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
44.1K
02:05Calculating Equilibrium Concentrations
54.2K
Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
A more...
54.2K