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Molecular Thermodynamics
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Catalog Objects as Documents
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Background
Thermodynamic Calculations
THERGAS Thermodynamics
THERM Thermodynamics
Benson Radical Thermodynamics
Methodology
Benson Rules
Symmetry Recognition
External Symmetry
Internal Symmetry
Optical Isomers
Energetic Corrections
Ring Strain Corrections
Steric Hindrances
Vibrational Correction
Rotational Correction
JThermodynamicsCloud
Developmental Timeline
Implementation Details
Ontology Definition
Firestore Database
File Storage
Authentication
Software Setup
Document Store NoSQL Database
Jetty WebServlet
Data Sources
Benson Rules Source Data V2
tableA1CarbonBensonRules
Meta Atoms
metaAtomBensonAtoms
Symmetry Definitions V2
ExternalSymmetryCarbonAtoms
InternalEnergyCarbonAtoms
Optical Symmetry
Vibrational Modes V2
Standard Vibrational Modes
Disassociation Energies V2
Standard Disassociation Carbon V2
JThermodynamics 1.0
SQLTables
Database Meta Atom
Database Benson Atom
Database Linear Structure
mySQL Symmetry Definition
mySQL Symmetry Pair Assignments
mySQL CML Structures
mySQL Benson Tables
mySQL Database Molecules
mySQL Vibrational Structures
mySQL StructureTypes
mySQL AtomicCounts
Molecular Representations
2-D Molecule Representation
Nancy Linear Form (NLF
Chemical Markup Language
Meta Atoms
BensonAtom
Linear Atoms
Publications
Calculation
Substructure Match
Benson Rules
Energetic Corrections
External Symmetry
Internal Symmetry
Optical Isomers
Radical Species
Vibrational Correction
Disassociation Energy
Literature
Burke et al. 2015
Paraskeva et al 2013
Sumath Green 2002
Ince, Carstensen, et al 2015
Lehn, Cai, Pitsch 2019
Cato, Vermeire, et al 2020
Döntgen,Kopp, et at 2020
Holmes, Aubry, 2012
Vuori, Rautiainen et al 2018
Thomas, Petersen 2021
Janbazi, Schulz, et al 2020
Orlov, Chernova et al 2013
Li, Curran, 2018
Ritter and Bozzelli, 1995
Database
Benson Rules Database V1
Original Benson Rules
20210129
GroupsRadical-20210329
Paraskevas
Vibrational Modes
January 2021
Symmetry
January 2021
Structures and Substructures
January 2021
Original Small Molecules
MetaAtoms
Standard BensonAtoms
MetaAtoms Linear
Usage
LineCommands
Compute Thermodynamics
THERMO Calculation
THERMOSET Calculation
ThermoCompare
Testing Commands
Element Testing
Optical Symmetry Test
BensonAtom Test
Benson Rule Test
Linear Atom Test
Modify Database
Substructure Thermo
Substructures
Symmetry Definitions
Build Benson
Vibrational Corrections
MetaAtoms
Build Line Commands
File Formats
Substructure Correction Format
Cycle Corrections Format
Steric Corrections Format
Benson Rules Format
RadicalBensonRules
Molecule Thermodynamics
HBI Corrections
Meta Atom Format
Vibrational Mode Format
Symmetry Format
Substructures Format
JThermodynamics 2.0 Usage
Setting up Database 2.0
Benson Rules
JThermodynamics 1.0 Usage
API
Quickstart outputs
Installation
Quick Start
4.1InstallationInUNIX
Command Line Interface
Compiled Command Line Interface
MySQLSetup
Git installation
Maven Installation
Google SDK
Docker Installation
Molecular Thermodynamics
Home
Evolution of the Implementation
Cloud-based (SaaS) Implementation
RESTful Services
User Authentication
Ontologies: User Perspective
JSON Data Objects
Parameter Values
Thermodynamic Description
Catalog Objects
Fundamental Data
Database Structure
Database Organization
Dataset Collection
Supplementary Data
User Database
Traceabilitiy and Accountability
Transactions
Source to Fundamental Data
Software Technical Features
Database Information
Database Hierarchy
FirestoreID: Object address in Database
Catalog Objects as Documents
Role of Ontology
RESTful Service Ontology Definition
JSON data object definitions
Ontology Database Structure Hierarchy
Implementation Operations by Type
Ontology Transaction Description
Units: Use of the QUDT Ontology
Ontology Classification Components
Features Important to Other Applications
User Interface
Calculation Interface
Read In Data
Dataset Collection Interface
User Login
Reset Password
User Account Information
Registration of Email/Password
Background
Thermodynamic Calculations
THERGAS Thermodynamics
THERM Thermodynamics
Benson Radical Thermodynamics
Methodology
Benson Rules
Symmetry Recognition
External Symmetry
Internal Symmetry
Optical Isomers
Energetic Corrections
Ring Strain Corrections
Steric Hindrances
Vibrational Correction
Rotational Correction
JThermodynamicsCloud
Developmental Timeline
Implementation Details
Ontology Definition
Firestore Database
File Storage
Authentication
Software Setup
Document Store NoSQL Database
Jetty WebServlet
Data Sources
Benson Rules Source Data V2
tableA1CarbonBensonRules
Meta Atoms
metaAtomBensonAtoms
Symmetry Definitions V2
ExternalSymmetryCarbonAtoms
InternalEnergyCarbonAtoms
Optical Symmetry
Vibrational Modes V2
Standard Vibrational Modes
Disassociation Energies V2
Standard Disassociation Carbon V2
JThermodynamics 1.0
SQLTables
Database Meta Atom
Database Benson Atom
Database Linear Structure
mySQL Symmetry Definition
mySQL Symmetry Pair Assignments
mySQL CML Structures
mySQL Benson Tables
mySQL Database Molecules
mySQL Vibrational Structures
mySQL StructureTypes
mySQL AtomicCounts
Molecular Representations
2-D Molecule Representation
Nancy Linear Form (NLF
Chemical Markup Language
Meta Atoms
BensonAtom
Linear Atoms
Publications
Calculation
Substructure Match
Benson Rules
Energetic Corrections
External Symmetry
Internal Symmetry
Optical Isomers
Radical Species
Vibrational Correction
Disassociation Energy
Literature
Burke et al. 2015
Paraskeva et al 2013
Sumath Green 2002
Ince, Carstensen, et al 2015
Lehn, Cai, Pitsch 2019
Cato, Vermeire, et al 2020
Döntgen,Kopp, et at 2020
Holmes, Aubry, 2012
Vuori, Rautiainen et al 2018
Thomas, Petersen 2021
Janbazi, Schulz, et al 2020
Orlov, Chernova et al 2013
Li, Curran, 2018
Ritter and Bozzelli, 1995
Database
Benson Rules Database V1
Original Benson Rules
20210129
GroupsRadical-20210329
Paraskevas
Vibrational Modes
January 2021
Symmetry
January 2021
Structures and Substructures
January 2021
Original Small Molecules
MetaAtoms
Standard BensonAtoms
MetaAtoms Linear
Usage
LineCommands
Compute Thermodynamics
THERMO Calculation
THERMOSET Calculation
ThermoCompare
Testing Commands
Element Testing
Optical Symmetry Test
BensonAtom Test
Benson Rule Test
Linear Atom Test
Modify Database
Substructure Thermo
Substructures
Symmetry Definitions
Build Benson
Vibrational Corrections
MetaAtoms
Build Line Commands
File Formats
Substructure Correction Format
Cycle Corrections Format
Steric Corrections Format
Benson Rules Format
RadicalBensonRules
Molecule Thermodynamics
HBI Corrections
Meta Atom Format
Vibrational Mode Format
Symmetry Format
Substructures Format
JThermodynamics 2.0 Usage
Setting up Database 2.0
Benson Rules
JThermodynamics 1.0 Usage
API
Quickstart outputs
Installation
Quick Start
4.1InstallationInUNIX
Command Line Interface
Compiled Command Line Interface
MySQLSetup
Git installation
Maven Installation
Google SDK
Docker Installation
More
Home
Evolution of the Implementation
Cloud-based (SaaS) Implementation
RESTful Services
User Authentication
Ontologies: User Perspective
JSON Data Objects
Parameter Values
Thermodynamic Description
Catalog Objects
Fundamental Data
Database Structure
Database Organization
Dataset Collection
Supplementary Data
User Database
Traceabilitiy and Accountability
Transactions
Source to Fundamental Data
Software Technical Features
Database Information
Database Hierarchy
FirestoreID: Object address in Database
Catalog Objects as Documents
Role of Ontology
RESTful Service Ontology Definition
JSON data object definitions
Ontology Database Structure Hierarchy
Implementation Operations by Type
Ontology Transaction Description
Units: Use of the QUDT Ontology
Ontology Classification Components
Features Important to Other Applications
User Interface
Calculation Interface
Read In Data
Dataset Collection Interface
User Login
Reset Password
User Account Information
Registration of Email/Password
Background
Thermodynamic Calculations
THERGAS Thermodynamics
THERM Thermodynamics
Benson Radical Thermodynamics
Methodology
Benson Rules
Symmetry Recognition
External Symmetry
Internal Symmetry
Optical Isomers
Energetic Corrections
Ring Strain Corrections
Steric Hindrances
Vibrational Correction
Rotational Correction
JThermodynamicsCloud
Developmental Timeline
Implementation Details
Ontology Definition
Firestore Database
File Storage
Authentication
Software Setup
Document Store NoSQL Database
Jetty WebServlet
Data Sources
Benson Rules Source Data V2
tableA1CarbonBensonRules
Meta Atoms
metaAtomBensonAtoms
Symmetry Definitions V2
ExternalSymmetryCarbonAtoms
InternalEnergyCarbonAtoms
Optical Symmetry
Vibrational Modes V2
Standard Vibrational Modes
Disassociation Energies V2
Standard Disassociation Carbon V2
JThermodynamics 1.0
SQLTables
Database Meta Atom
Database Benson Atom
Database Linear Structure
mySQL Symmetry Definition
mySQL Symmetry Pair Assignments
mySQL CML Structures
mySQL Benson Tables
mySQL Database Molecules
mySQL Vibrational Structures
mySQL StructureTypes
mySQL AtomicCounts
Molecular Representations
2-D Molecule Representation
Nancy Linear Form (NLF
Chemical Markup Language
Meta Atoms
BensonAtom
Linear Atoms
Publications
Calculation
Substructure Match
Benson Rules
Energetic Corrections
External Symmetry
Internal Symmetry
Optical Isomers
Radical Species
Vibrational Correction
Disassociation Energy
Literature
Burke et al. 2015
Paraskeva et al 2013
Sumath Green 2002
Ince, Carstensen, et al 2015
Lehn, Cai, Pitsch 2019
Cato, Vermeire, et al 2020
Döntgen,Kopp, et at 2020
Holmes, Aubry, 2012
Vuori, Rautiainen et al 2018
Thomas, Petersen 2021
Janbazi, Schulz, et al 2020
Orlov, Chernova et al 2013
Li, Curran, 2018
Ritter and Bozzelli, 1995
Database
Benson Rules Database V1
Original Benson Rules
20210129
GroupsRadical-20210329
Paraskevas
Vibrational Modes
January 2021
Symmetry
January 2021
Structures and Substructures
January 2021
Original Small Molecules
MetaAtoms
Standard BensonAtoms
MetaAtoms Linear
Usage
LineCommands
Compute Thermodynamics
THERMO Calculation
THERMOSET Calculation
ThermoCompare
Testing Commands
Element Testing
Optical Symmetry Test
BensonAtom Test
Benson Rule Test
Linear Atom Test
Modify Database
Substructure Thermo
Substructures
Symmetry Definitions
Build Benson
Vibrational Corrections
MetaAtoms
Build Line Commands
File Formats
Substructure Correction Format
Cycle Corrections Format
Steric Corrections Format
Benson Rules Format
RadicalBensonRules
Molecule Thermodynamics
HBI Corrections
Meta Atom Format
Vibrational Mode Format
Symmetry Format
Substructures Format
JThermodynamics 2.0 Usage
Setting up Database 2.0
Benson Rules
JThermodynamics 1.0 Usage
API
Quickstart outputs
Installation
Quick Start
4.1InstallationInUNIX
Command Line Interface
Compiled Command Line Interface
MySQLSetup
Git installation
Maven Installation
Google SDK
Docker Installation
MetaAtoms
Collection of Meta-Atom files:
Standard BensonAtoms
Standard LinearAtoms
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