Theoretical chemistry


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Concept Info

NAME

Theoretical chemistry

DESCRIPTION

Theoretical chemistry seeks to provide theories and explanations for chemical observations whilst also posing questions to be answered by future experiments. Playing a key role in physical chemistry, it uses the laws of physics to predict molecular structure, dynamics, bonding, reactivity, physical properties and spectroscopic response.

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85 skos:definition Density functional theory is computational technique used to predict the properties of molecules and bulk materials. It is a method for investigating the electronic structure of many-body systems and is based on a determination of a given system’s electron density rather than its wavefunction.
86 skos:inScheme sg:ontologies/subjects/
87 skos:prefLabel Density functional theory
88 sg:ontologies/subjects/method-development sgo:sdDataset onto_subjects
89 rdf:type npg:Subject
90 skos:Concept
91 rdfs:label Method development
92 skos:broader sg:ontologies/subjects/theoretical-chemistry
93 skos:inScheme sg:ontologies/subjects/
94 skos:prefLabel Method development
95 sg:ontologies/subjects/molecular-dynamics sgo:sdDataset onto_subjects
96 rdf:type npg:Subject
97 skos:Concept
98 rdfs:label Molecular dynamics
99 skos:altLabel Molecular Dynamic
100 Molecular Dynamics Simulation
101 Molecular Dynamics Simulations
102 skos:broader sg:ontologies/subjects/theoretical-chemistry
103 skos:definition Molecular dynamics is a method that uses Newton’s equations of motion to computationally simulate the time evolution of a set of interacting atoms. Such techniques are dependent on a description of how the molecules will interact – a force field – and are popular in materials chemistry, biochemistry and biophysics.
104 skos:inScheme sg:ontologies/subjects/
105 skos:prefLabel Molecular dynamics
106 sg:ontologies/subjects/quantum-chemistry sgo:sdDataset onto_subjects
107 rdf:type npg:Subject
108 skos:Concept
109 rdfs:label Quantum chemistry
110 skos:broader sg:ontologies/subjects/theoretical-chemistry
111 skos:definition Quantum chemistry applies quantum mechanics to the theoretical study of chemical systems. It aims, in principle, to solve the Schrödinger equation for the system under scrutiny; however, its complexity for all but the simplest of atoms or molecules requires simplifying assumptions and approximations, creating a trade-off between accuracy and computational cost.
112 skos:inScheme sg:ontologies/subjects/
113 skos:prefLabel Quantum chemistry
114 sg:ontologies/subjects/reaction-mechanisms sgo:sdDataset onto_subjects
115 rdf:type npg:Subject
116 skos:Concept
117 rdfs:label Reaction mechanisms
118 skos:broader sg:ontologies/subjects/organic-chemistry
119 sg:ontologies/subjects/theoretical-chemistry
120 skos:definition A reaction mechanism is a sequence of elementary reactions that can explain how an overall chemical reaction proceeds.
121 skos:inScheme sg:ontologies/subjects/
122 skos:prefLabel Reaction mechanisms
123 sg:ontologies/subjects/statistical-mechanics sgo:sdDataset onto_subjects
124 rdf:type npg:Subject
125 skos:Concept
126 rdfs:label Statistical mechanics
127 skos:broader sg:ontologies/subjects/theoretical-chemistry
128 skos:definition Statistical mechanics is a branch of statistical physics that deals with the description of physical phenomena in terms of the stochastic behaviour of large numbers of components, such as atoms or molecules, especially regarding the distribution of energy among them. Statistical mechanics provides exact methods to connect thermodynamic quantities (such as pressure) to microscopic behaviour.
129 skos:inScheme sg:ontologies/subjects/
130 skos:prefLabel Statistical mechanics
131 sg:ontologies/subjects/structure-prediction sgo:sdDataset onto_subjects
132 rdf:type npg:Subject
133 skos:Concept
134 rdfs:label Structure prediction
135 skos:broader sg:ontologies/subjects/theoretical-chemistry
136 skos:definition Structure prediction is the prediction of the three-dimensional structure of materials, such as crystals, proteins or small molecules. Structure prediction commonly uses a combination of microscopy, spectroscopy, scattering and computational techniques, such as electron microscopy, nuclear magnetic resonance spectroscopy, X-ray scattering and molecular dynamics.
137 skos:inScheme sg:ontologies/subjects/
138 skos:prefLabel Structure prediction
139 skos:Concept sgo:sdDataset for_codes
140 rdf:type rdfs:Class
141 rdfs:Resource
142 rdfs:subClassOf rdfs:Resource
143 skos:Concept
 




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