Class information for:
Level 2: PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//JOURNAL OF COMPUTATIONAL CHEMISTRY//CHEMISTRY, PHYSICAL

Basic class information
Class id #P Avg. number of
references		 Database coverage
of references
384 17031 44.4 61%


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
5 4 CHEMISTRY, ORGANIC//CHEMISTRY, INORGANIC & NUCLEAR//CHEMISTRY, MULTIDISCIPLINARY 1745167
3 3       PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//JOURNAL OF CHEMICAL PHYSICS//CHEMISTRY, PHYSICAL 183883
384 2             PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//JOURNAL OF COMPUTATIONAL CHEMISTRY//CHEMISTRY, PHYSICAL 17031
3482 1                   FUKUI FUNCTION//CONCEPTUAL DFT//EENHEID ALGEMENE CHEM 1974
3594 1                   MOL THEORY GRP//ATOMS IN MOLECULES//INTERATOMIC SURFACE 1948
4654 1                   WATER CLUSTERS//WATER DIMER//PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 1748
5252 1                   POLARIZABLE FORCE FIELD//QUANTUM CHEMICAL TOPOLOGY//JOURNAL OF COMPUTATIONAL CHEMISTRY 1650
7776 1                   POLARIZABLE CONTINUUM MODEL//SOLVATION ANALYSIS//POLARIZABLE EMBEDDING 1329
12296 1                   THEORY EXPERIMENT CORRELATION//QUANTUM CHEMICAL EVALUATION//QUANTUM CHEMICAL CONSIDERATION 916
12575 1                   VALLEY RIDGE INFLECTION POINT//GRADIENT EXTREMAL//NEWTON TRAJECTORY 895
14140 1                   ELECTRON LOCALIZATION FUNCTION//23 CYCLOADDITION//CHIM THEOR 789
14253 1                   ELONGATION METHOD//FRAGMENT MOLECULAR ORBITAL METHOD//THEORET COMPUTAT SCI 781
14628 1                   PKA PREDICTION//ELECTRODE POTENTIALS//CPCM 759
14962 1                   VALENCE BOND//VALENCE BOND THEORY//CASVB 739
15253 1                   LINK ATOM//QM MM//EXTREMELY LOCALIZED MOLECULAR ORBITALS 723
15746 1                   MOLECULAR INFORMATION CHANNELS//MOLECULAR COMMUNICATION SYSTEMS//ORBITAL COMMUNICATION THEORY 694
19542 1                   CARBOXYLATE HYDRATION//POTENTIAL ENERGY SURFACE AB INITIO CALCULATIONS//VIA CHALCOPHILES 500
19635 1                   OSS2 POTENTIAL//GROTTHUS CHAIN MECHANISM//PROTON DISCHARGE 496
21107 1                   SEMIEMPIRICAL MO THEORY//NDDO//DFTB 433
26240 1                   ANHARMONIC CALCULATION//CHEM PROBLEMS ECOL//QUANTUM SELF ASSEMBLY OF PHOTOSYNTHETIC CENTERS 260
26982 1                   HYBRIDIZATION DISPLACEMENT CHARGE//ATOMIC ORBITAL HYBRIDIZATION//BOYS LMO 240
31152 1                   CATIVIC//PAIRED INTERACTING ORBITALS//FERMO 157

Terms with highest relevance score


rank Term termType Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with term
in class
1 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL WoSSC 182446 41% 2% 6962
2 JOURNAL OF COMPUTATIONAL CHEMISTRY journal 182386 5% 13% 791
3 CHEMISTRY, PHYSICAL WoSSC 144635 60% 1% 10268
4 JOURNAL OF CHEMICAL THEORY AND COMPUTATION journal 140733 4% 13% 602
5 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY journal 110414 5% 8% 831
6 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM journal 102216 5% 7% 809
7 JOURNAL OF PHYSICAL CHEMISTRY A journal 96479 7% 4% 1276
8 FUKUI FUNCTION authKW 72118 1% 41% 99
9 THEORETICAL CHEMISTRY ACCOUNTS journal 69184 2% 12% 328
10 JOURNAL OF CHEMICAL PHYSICS journal 67138 11% 2% 1820

Web of Science journal categories


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with term
in class
1 Physics, Atomic, Molecular & Chemical 182446 41% 2% 6962
2 Chemistry, Physical 144635 60% 1% 10268
3 Chemistry, Multidisciplinary 19864 24% 0% 4081
4 Mathematics, Interdisciplinary Applications 8431 5% 1% 933
5 Crystallography 3488 4% 0% 765
6 Computer Science, Interdisciplinary Applications 705 2% 0% 409
7 Chemistry, Inorganic & Nuclear 587 3% 0% 546
8 Chemistry, Organic 313 4% 0% 634
9 Biophysics 37 2% 0% 297
10 Mathematical & Computational Biology 31 1% 0% 98

Address terms


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with term
in class
1 CHIM THEOR 55107 1% 15% 210
2 UMR 7616 49312 1% 25% 110
3 EENHEID ALGEMENE CHEM 46191 0% 53% 49
4 K GUMINSKI THEORET CHEM 38123 0% 42% 51
5 CHEM 36014 31% 0% 5261
6 WETEN PEN 34513 0% 30% 64
7 QUIM TEOR COMPUTAC QTC 32712 0% 52% 35
8 MOL THEORY GRP 27223 0% 72% 21
9 SUPERCOMP 25621 1% 10% 144
10 THEORET CHEM 23038 2% 4% 355

Journals


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with term
in class
1 JOURNAL OF COMPUTATIONAL CHEMISTRY 182386 5% 13% 791
2 JOURNAL OF CHEMICAL THEORY AND COMPUTATION 140733 4% 13% 602
3 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 110414 5% 8% 831
4 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 102216 5% 7% 809
5 JOURNAL OF PHYSICAL CHEMISTRY A 96479 7% 4% 1276
6 THEORETICAL CHEMISTRY ACCOUNTS 69184 2% 12% 328
7 JOURNAL OF CHEMICAL PHYSICS 67138 11% 2% 1820
8 CHEMICAL PHYSICS LETTERS 36154 6% 2% 990
9 THEORETICA CHIMICA ACTA 34516 1% 12% 164
10 COMPUTATIONAL AND THEORETICAL CHEMISTRY 13707 1% 6% 134

Author Key Words


Rank Term Chi square Shr. of publ. in
class containing
term		 Class's shr. of
term's tot. occurrences		 #P with
term in
class		 LCSH search Wikipedia search
1 FUKUI FUNCTION 72118 1% 41% 99 Search FUKUI+FUNCTION Search FUKUI+FUNCTION
2 ATOMS IN MOLECULES 65941 1% 42% 88 Search ATOMS+IN+MOLECULES Search ATOMS+IN+MOLECULES
3 POLARIZABLE FORCE FIELD 54100 0% 67% 45 Search POLARIZABLE+FORCE+FIELD Search POLARIZABLE+FORCE+FIELD
4 CONCEPTUAL DFT 53905 0% 60% 50 Search CONCEPTUAL+DFT Search CONCEPTUAL+DFT
5 ELECTRON LOCALIZATION FUNCTION 48507 0% 42% 64 Search ELECTRON+LOCALIZATION+FUNCTION Search ELECTRON+LOCALIZATION+FUNCTION
6 WATER CLUSTERS 43206 1% 23% 106 Search WATER+CLUSTERS Search WATER+CLUSTERS
7 VALENCE BOND 40991 0% 55% 42 Search VALENCE+BOND Search VALENCE+BOND
8 QUANTUM CHEMICAL TOPOLOGY 36719 0% 71% 29 Search QUANTUM+CHEMICAL+TOPOLOGY Search QUANTUM+CHEMICAL+TOPOLOGY
9 ELECTROPHILICITY 36194 0% 31% 66 Search ELECTROPHILICITY Search ELECTROPHILICITY
10 CONCEPTUAL DENSITY FUNCTIONAL THEORY 35596 0% 76% 26 Search CONCEPTUAL+DENSITY+FUNCTIONAL+THEORY Search CONCEPTUAL+DENSITY+FUNCTIONAL+THEORY

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.


Rank Reference # ref. in
cl.		 Shr. of ref. in
cl.		 Citations
1 GEERLINGS, P , DE PROFT, F , LANGENAEKER, W , (2003) CONCEPTUAL DENSITY FUNCTIONAL THEORY.CHEMICAL REVIEWS. VOL. 103. ISSUE 5. P. 1793 -1873 407 73% 1801
2 GORDON, MS , FEDOROV, DG , PRUITT, SR , SLIPCHENKO, LV , (2012) FRAGMENTATION METHODS: A ROUTE TO ACCURATE CALCULATIONS ON LARGE SYSTEMS.CHEMICAL REVIEWS. VOL. 112. ISSUE 1. P. 632 -672 351 70% 252
3 TOMASI, J , MENNUCCI, B , CAMMI, R , (2005) QUANTUM MECHANICAL CONTINUUM SOLVATION MODELS.CHEMICAL REVIEWS. VOL. 105. ISSUE 8. P. 2999 -3093 245 35% 5941
4 CISNEROS, GA , WIKFELDT, KT , OJAMAE, L , LU, JB , XU, Y , TORABIFARD, H , BARTOK, AP , CSANYI, G , MOLINERO, V , PAESANI, F , (2016) MODELING MOLECULAR INTERACTIONS IN WATER: FROM PAIRWISE TO MANY BODY POTENTIAL ENERGY FUNCTIONS.CHEMICAL REVIEWS. VOL. 116. ISSUE 13. P. 7501 -7528 175 63% 11
5 MARENICH, AV , CRAMER, CJ , TRUHLAR, DG , (2009) UNIVERSAL SOLVATION MODEL BASED ON SOLUTE ELECTRON DENSITY AND ON A CONTINUUM MODEL OF THE SOLVENT DEFINED BY THE BULK DIELECTRIC CONSTANT AND ATOMIC SURFACE TENSIONS.JOURNAL OF PHYSICAL CHEMISTRY B. VOL. 113. ISSUE 18. P. 6378-6396 74 77% 2377
6 SENN, HM , THIEL, W , (2009) QM/MM METHODS FOR BIOMOLECULAR SYSTEMS.ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. VOL. 48. ISSUE 7. P. 1198 -1229 219 40% 808
7 CHATTARAJ, PK , GIRI, S , DULEY, S , (2011) UPDATE 2 OF: ELECTROPHILICITY INDEX.CHEMICAL REVIEWS. VOL. 111. ISSUE 2. P. PR43 -PR75 285 53% 71
8 FEDOROV, DG , NAGATA, T , KITAURA, K , (2012) EXPLORING CHEMISTRY WITH THE FRAGMENT MOLECULAR ORBITAL METHOD.PHYSICAL CHEMISTRY CHEMICAL PHYSICS. VOL. 14. ISSUE 21. P. 7562 -7577 178 75% 76
9 PERSICO, M , TOMASI, J , (1994) MOLECULAR-INTERACTIONS IN SOLUTION - AN OVERVIEW OF METHODS BASED ON CONTINUOUS DISTRIBUTIONS OF THE SOLVENT.CHEMICAL REVIEWS. VOL. 94. ISSUE 7. P. 2027 -2094 175 43% 3802
10 CHATTARAJ, PK , SARKAR, U , ROY, DR , (2006) ELECTROPHILICITY INDEX.CHEMICAL REVIEWS. VOL. 106. ISSUE 6. P. 2065 -2091 189 52% 578

Classes with closest relation at Level 2


Rank Class id link
1 1535 HALOGEN BONDING//NONCOVALENT INTERACTIONS//SIGMA HOLE
2 1332 SLATER TYPE ORBITALS//INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY//PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
3 3419 PHOTOCHEM KINET//FIRST ORDER PHASE TRANSITIONS OF WATER//ICE SURFACE
4 937 QUANTUM THEORY GRP//PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
5 1142 JOURNAL OF CHEMICAL PHYSICS//PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//CHEMISTRY, PHYSICAL
6 2462 LINEAR DICHROIC EFFECTS//H D ISOTOPIC EFFECTS//INTRAMOLECULAR HYDROGEN BOND
7 260 PROTEIN FOLDING//JOURNAL OF CHEMICAL THEORY AND COMPUTATION//JOURNAL OF COMPUTATIONAL CHEMISTRY
8 2627 FT RAMAN//HOMO LUMO//NBO
9 3890 POLYTHERM//VALENCE TOPOLOGICAL CHARGE TRANSFER INDEX//ALKYLAMINOACETYLUREAS
10 3526 AFLOW//POWDER INDEXING//COMPUTAT DESIGN DISCOVERY NOVEL MAT

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