Class information for:
Level 1: PKA PREDICTION//ELECTRODE POTENTIALS//CPCM

Basic class information
Class id #P Avg. number of
references		 Database coverage
of references
14628 759 50.4 73%


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
14628 1                   PKA PREDICTION//ELECTRODE POTENTIALS//CPCM 759

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 PKA PREDICTION authKW 286060 2% 44% 16
2 ELECTRODE POTENTIALS authKW 156553 2% 32% 12
3 CPCM authKW 147494 1% 33% 11
4 ANTICOAGULANT COMPOUND authKW 120689 0% 100% 3
5 AQUEOUS ACIDITY authKW 120689 0% 100% 3
6 CYCLIC VOLTAMMETREY authKW 120689 0% 100% 3
7 EXTENDED CLUSTERS CONTINUUM MODEL authKW 120689 0% 100% 3
8 PKA authKW 104089 10% 3% 75
9 SOLVATION MODEL authKW 93594 1% 21% 11
10 CAVITY IN SOLVATION MODEL authKW 80459 0% 100% 2

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 5719 35% 0% 262
2 Chemistry, Physical 5671 57% 0% 431
3 Chemistry, Multidisciplinary 864 24% 0% 180
4 Computer Science, Interdisciplinary Applications 297 6% 0% 45
5 Chemistry, Medicinal 273 6% 0% 48
6 Mathematics, Interdisciplinary Applications 240 4% 0% 34
7 Electrochemistry 148 4% 0% 33
8 Chemistry, Organic 71 6% 0% 46
9 Computer Science, Information Systems 34 2% 0% 18
10 Thermodynamics 14 2% 0% 13

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 CERAM CHEM 80459 0% 100% 2
2 EXCELLENCE ELE OCHEM 59721 4% 5% 29
3 SHANDONG PROV EDUC 42906 1% 27% 4
4 ADV SIMULAT IAS COMPUTAT BIOMED 5 40230 0% 100% 1
5 AMINO ACIDS PEPTIDES GRP ORGAN CHEM 40230 0% 100% 1
6 ANORGAN UNCL ANALYT CHEM 40230 0% 100% 1
7 CHEM SUPERCOMPUTING 40230 0% 100% 1
8 CHIM DCMR 40230 0% 100% 1
9 COMP ASSOSTED DRUG DISCOVERY 40230 0% 100% 1
10 ENSICAEN LCMT 40230 0% 100% 1

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 PHYSICAL CHEMISTRY A 9690 11% 0% 85
2 JOURNAL OF CHEMICAL THEORY AND COMPUTATION 6353 4% 1% 27
3 COMPUTATIONAL AND THEORETICAL CHEMISTRY 4438 2% 1% 16
4 JOURNAL OF CHEMICAL INFORMATION AND MODELING 4168 2% 1% 18
5 QSAR & COMBINATORIAL SCIENCE 4137 1% 1% 8
6 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 3900 4% 0% 33
7 JOURNAL OF PHYSICAL CHEMISTRY B 3842 8% 0% 61
8 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 3359 4% 0% 31
9 THEORETICAL CHEMISTRY ACCOUNTS 3247 2% 1% 15
10 JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 3068 1% 1% 9

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 PKA PREDICTION 286060 2% 44% 16 Search PKA+PREDICTION Search PKA+PREDICTION
2 ELECTRODE POTENTIALS 156553 2% 32% 12 Search ELECTRODE+POTENTIALS Search ELECTRODE+POTENTIALS
3 CPCM 147494 1% 33% 11 Search CPCM Search CPCM
4 ANTICOAGULANT COMPOUND 120689 0% 100% 3 Search ANTICOAGULANT+COMPOUND Search ANTICOAGULANT+COMPOUND
5 AQUEOUS ACIDITY 120689 0% 100% 3 Search AQUEOUS+ACIDITY Search AQUEOUS+ACIDITY
6 CYCLIC VOLTAMMETREY 120689 0% 100% 3 Search CYCLIC+VOLTAMMETREY Search CYCLIC+VOLTAMMETREY
7 EXTENDED CLUSTERS CONTINUUM MODEL 120689 0% 100% 3 Search EXTENDED+CLUSTERS+CONTINUUM+MODEL Search EXTENDED+CLUSTERS+CONTINUUM+MODEL
8 PKA 104089 10% 3% 75 Search PKA Search PKA
9 SOLVATION MODEL 93594 1% 21% 11 Search SOLVATION+MODEL Search SOLVATION+MODEL
10 CAVITY IN SOLVATION MODEL 80459 0% 100% 2 Search CAVITY+IN+SOLVATION+MODEL Search CAVITY+IN+SOLVATION+MODEL

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 HO, JM , (2014) PREDICTING PK(A) IN IMPLICIT SOLVENTS: CURRENT STATUS AND FUTURE DIRECTIONS.AUSTRALIAN JOURNAL OF CHEMISTRY. VOL. 67. ISSUE 10. P. 1441 -1460 140 40% 21
2 ZEVATSKII, YE , SAMOILOV, DV , (2011) MODERN METHODS FOR ESTIMATION OF IONIZATION CONSTANTS OF ORGANIC COMPOUNDS IN SOLUTION.RUSSIAN JOURNAL OF ORGANIC CHEMISTRY. VOL. 47. ISSUE 10. P. 1445-1467 92 54% 12
3 HO, JM , (2015) ARE THERMODYNAMIC CYCLES NECESSARY FOR CONTINUUM SOLVENT CALCULATION OF PK(A)S AND REDUCTION POTENTIALS?.PHYSICAL CHEMISTRY CHEMICAL PHYSICS. VOL. 17. ISSUE 4. P. 2859 -2868 48 59% 23
4 HO, JM , COOTE, ML , (2010) A UNIVERSAL APPROACH FOR CONTINUUM SOLVENT PK(A) CALCULATIONS: ARE WE THERE YET?.THEORETICAL CHEMISTRY ACCOUNTS. VOL. 125. ISSUE 1-2. P. 3 -21 56 48% 200
5 ROSSINI, E , NETZ, RR , KNAPP, EW , (2016) COMPUTING PK(A) VALUES IN DIFFERENT SOLVENTS BY ELECTROSTATIC TRANSFORMATION.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 12. ISSUE 7. P. 3360 -3369 62 52% 0
6 CASASNOVAS, R , ORTEGA-CASTRO, J , FRAU, J , DONOSO, J , MUNOZ, F , (2014) THEORETICAL PK(A) CALCULATIONS WITH CONTINUUM MODEL SOLVENTS, ALTERNATIVE PROTOCOLS TO THERMODYNAMIC CYCLES.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. VOL. 114. ISSUE 20. P. 1350 -1363 41 69% 17
7 ZHANG, SM , (2012) A RELIABLE AND EFFICIENT FIRST PRINCIPLES-BASED METHOD FOR PREDICTING PKA VALUES. 4. ORGANIC BASES.JOURNAL OF COMPUTATIONAL CHEMISTRY. VOL. 33. ISSUE 31. P. 2469-2482 39 78% 19
8 REBOLLAR-ZEPEDA, AM , GALANO, A , (2016) QUANTUM MECHANICAL BASED APPROACHES FOR PREDICTING PK(A) VALUES OF CARBOXYLIC ACIDS: EVALUATING THE PERFORMANCE OF DIFFERENT STRATEGIES.RSC ADVANCES. VOL. 6. ISSUE 113. P. 112057 -112064 36 80% 0
9 TSAI, MK , ROCHFORD, J , POLYANSKY, DE , WADA, T , TANAKA, K , FUJITA, E , MUCKERMAN, JT , (2009) CHARACTERIZATION OF REDOX STATES OF RU(OH2)(Q)(TPY)(2+) (Q=3,5-DI-TERT-BUTYL-1,2-BENZOQUINONE, TPY=2,2 ':6 ',2 ''-TERPYRIDINE) AND RELATED SPECIES THROUGH EXPERIMENTAL AND THEORETICAL STUDIES.INORGANIC CHEMISTRY. VOL. 48. ISSUE 10. P. 4372 -4383 60 50% 40
10 MARENICH, AV , HO, JM , COOTE, ML , CRAMER, CJ , TRUHLAR, DG , (2014) COMPUTATIONAL ELECTROCHEMISTRY: PREDICTION OF LIQUID-PHASE REDUCTION POTENTIALS.PHYSICAL CHEMISTRY CHEMICAL PHYSICS. VOL. 16. ISSUE 29. P. 15068 -15106 99 19% 69

Classes with closest relation at Level 1


Rank Class id link
1 7776 POLARIZABLE CONTINUUM MODEL//SOLVATION ANALYSIS//POLARIZABLE EMBEDDING
2 19635 OSS2 POTENTIAL//GROTTHUS CHAIN MECHANISM//PROTON DISCHARGE
3 26879 COSMO RS//COSMO SAC//COSMO RS PDHS
4 5181 COMPUTAT CHEM//COMPUTAT QUANTUM CHEM//METAL METAL BONDING
5 13853 DATAN//DISSOCIATION CONSTANT//ACIDITY CONSTANTS
6 4443 POISSON BOLTZMANN EQUATION//POISSON BOLTZMANN//CONTINUUM ELECTROSTATICS
7 37680 BRIMONIDINE TARTRATE//4 HYDROXY 5 METHOXYNAPHTHALENE 1 YL ACETATE//ACID BASE DISSOCIATION CONSTANT
8 23650 Y NO BOND//HOMOLYSIS BOND DISSOCIATION ENERGY//HYDROCARBON SALT
9 12423 PROTON SPONGE//QUANTUM ORGAN CHEM GRP//1 8 BISDIMETHYLAMINONAPHTHALENE
10 4950 HALL ATWATER S CHEM//BASIS SET EXTRAPOLATION//CORRELATION CONSISTENT BASIS SETS

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