Class information for:
Level 1: LINK ATOM//EXTREMELY LOCALIZED MOLECULAR ORBITALS//QM MM

Basic class information
Bar chart of Publication_year

Last years might be incomplete

Hierarchy of classes
The table includes all classes above and classes immediately below the current class.


Cluster id Level Cluster label #P
6 4 CHEMISTRY, ORGANIC//CHEMISTRY, INORGANIC & NUCLEAR//CHEMISTRY, MULTIDISCIPLINARY 1698077
156 3       PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS//PROTEIN FOLDING//PROTEIN STRUCTURE PREDICTION 63028
269 2             PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//JOURNAL OF CHEMICAL THEORY AND COMPUTATION//JOURNAL OF COMPUTATIONAL CHEMISTRY 19343
15031 1                   LINK ATOM//EXTREMELY LOCALIZED MOLECULAR ORBITALS//QM MM 762

Terms with highest relevance score


rank Category termType chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 LINK ATOM authKW 372233 1% 100% 9
2 EXTREMELY LOCALIZED MOLECULAR ORBITALS authKW 225175 1% 78% 7
3 QM MM authKW 197026 6% 10% 46
4 EFFECTIVE GROUP POTENTIALS authKW 124078 0% 100% 3
5 ASEP MD authKW 110289 1% 67% 4
6 CHEM SGM418 address 94532 1% 57% 4
7 AMBER PUPIL GAUSSIAN INTERFACE authKW 82719 0% 100% 2
8 CLASSICAL PAIR POTENTIALS authKW 82719 0% 100% 2
9 FREE ENERGY GRADIENT METHOD authKW 82719 0% 100% 2
10 JEAN PIERRE EBEL CEA address 82719 0% 100% 2

Web of Science journal categories


chi_square_rank Category chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 Physics, Atomic, Molecular & Chemical 8538 42% 0% 317
2 Chemistry, Physical 7340 64% 0% 488
3 Chemistry, Multidisciplinary 916 24% 0% 185
4 Mathematics, Interdisciplinary Applications 238 4% 0% 34
5 Mathematical & Computational Biology 43 2% 0% 13
6 Computer Science, Interdisciplinary Applications 11 2% 0% 13
7 Biophysics 8 2% 0% 18
8 Biochemistry & Molecular Biology 7 8% 0% 59
9 Chemistry, Medicinal 0 1% 0% 7
10 Ornithology 0 0% 0% 1

Address terms


chi_square_rank term chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 CHEM SGM418 94532 1% 57% 4
2 JEAN PIERRE EBEL CEA 82719 0% 100% 2
3 ABT ENZYMOL ABT 41359 0% 100% 1
4 AKTIENGESELL AFT ZX ZC 41359 0% 100% 1
5 CEACNRS BIOL STRUCTUMR5075 41359 0% 100% 1
6 CHIM THEOR CNRS UNITE RECH ASSOCIEE 510 41359 0% 100% 1
7 CHIM THEOR NANCEIEN CHIM MOL 41359 0% 100% 1
8 CHIMCNRSUMR 8640PASTEUR 41359 0% 100% 1
9 CONDENSED MATTER PHYS CFMC 41359 0% 100% 1
10 DAVID R BLOOM PHARM MED CHEM NAT PROD 41359 0% 100% 1

Journals


chi_square_rank term chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 JOURNAL OF CHEMICAL THEORY AND COMPUTATION 48703 10% 2% 76
2 JOURNAL OF COMPUTATIONAL CHEMISTRY 37993 10% 1% 76
3 THEORETICAL CHEMISTRY ACCOUNTS 16644 4% 1% 34
4 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 7023 1% 2% 7
5 ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY 6218 1% 3% 6
6 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 4224 4% 0% 34
7 JOURNAL OF PHYSICAL CHEMISTRY B 3627 8% 0% 59
8 JOURNAL OF CHEMICAL PHYSICS 3419 11% 0% 86
9 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 2793 4% 0% 28
10 JOURNAL OF PHYSICAL CHEMISTRY A 2019 5% 0% 39

Author Key Words


chi_square_rank term chi_square shrOfCwithTerm shrOfTermInClass termInClass LCSH search Wikipedia search
1 LINK ATOM 372233 1% 100% 9 Search LINK+ATOM Search LINK+ATOM
2 EXTREMELY LOCALIZED MOLECULAR ORBITALS 225175 1% 78% 7 Search EXTREMELY+LOCALIZED+MOLECULAR+ORBITALS Search EXTREMELY+LOCALIZED+MOLECULAR+ORBITALS
3 QM MM 197026 6% 10% 46 Search QM+MM Search QM+MM
4 EFFECTIVE GROUP POTENTIALS 124078 0% 100% 3 Search EFFECTIVE+GROUP+POTENTIALS Search EFFECTIVE+GROUP+POTENTIALS
5 ASEP MD 110289 1% 67% 4 Search ASEP+MD Search ASEP+MD
6 AMBER PUPIL GAUSSIAN INTERFACE 82719 0% 100% 2 Search AMBER+PUPIL+GAUSSIAN+INTERFACE Search AMBER+PUPIL+GAUSSIAN+INTERFACE
7 CLASSICAL PAIR POTENTIALS 82719 0% 100% 2 Search CLASSICAL+PAIR+POTENTIALS Search CLASSICAL+PAIR+POTENTIALS
8 FREE ENERGY GRADIENT METHOD 82719 0% 100% 2 Search FREE+ENERGY+GRADIENT+METHOD Search FREE+ENERGY+GRADIENT+METHOD
9 LINK BOND 82719 0% 100% 2 Search LINK+BOND Search LINK+BOND
10 MANDELATE RACEMASE REACTION MECHANISMS 82719 0% 100% 2 Search MANDELATE+RACEMASE+REACTION+MECHANISMS Search MANDELATE+RACEMASE+REACTION+MECHANISMS

Core articles
The table includes core articles in the class. The following variables is taken into account for the relevance score of an article in a cluster c:
(1) Number of references referring to publications in the class.
(2) Share of total number of active references referring to publications in the class.
(3) Age of the article. New articles get higher score than old articles.
(4) Citation rate, normalized to year.

Classes with closest relation at Level 1


rank cluster_id2 link
1 27610 DFTB//SCC DFTB//SELF CONSISTENT CHARGE DENSITY FUNCTIONAL TIGHT BINDING METHOD
2 27167 SELF CONSISTENT CLUSTER EMBEDDING CALCULATION//FREE CLUSTER CALCULATION//FROZEN DENSITY EMBEDDING
3 7530 NONEQUILIBRIUM SOLVATION//POLARIZABLE CONTINUUM MODEL//SOLVENT REORGANIZATION ENERGY
4 6273 POLARIZABLE FORCE FIELD//HYBRIDIZATION DISPLACEMENT CHARGE//ELECTRONEGATIVITY EQUALIZATION METHOD
5 6796 ELONGATION METHOD//QLE THEORET CHEM//FRAGMENT MOLECULAR ORBITAL METHOD
6 7441 DIHYDROFOLATE REDUCTASE//PROMOTING VIBRATION//HYDROGEN TUNNELING
7 4262 FREE ENERGY CALCULATIONS//FREE ENERGY PERTURBATION//THERMODYNAMIC INTEGRATION
8 14279 GRADIENT EXTREMAL//VALLEY RIDGE INFLECTION POINT//NEWTON TRAJECTORY
9 26060 MENSHUTKIN REACTION//1 4 ANHYDRO D L RIBITOL//INTRAMOLECULAR METHYL TRANSFER
10 11821 CHORISMATE MUTASE//ANTHRANILATE SYNTHASE//PREPHENATE DEHYDROGENASE

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