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

Basic class information
Class id #P Avg. number of
references		 Database coverage
of references
15253 723 63.0 77%


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
15253 1                   LINK ATOM//QM MM//EXTREMELY LOCALIZED MOLECULAR ORBITALS 723

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 LINK ATOM authKW 380096 1% 100% 9
2 QM MM authKW 205008 6% 11% 45
3 EXTREMELY LOCALIZED MOLECULAR ORBITALS authKW 131974 1% 63% 5
4 EFFECTIVE GROUP POTENTIALS authKW 126699 0% 100% 3
5 ASEP MD authKW 112618 1% 67% 4
6 CHEM SGM418 address 96529 1% 57% 4
7 AMBER PUPIL GAUSSIAN INTERFACE authKW 84466 0% 100% 2
8 FREE ENERGY GRADIENT METHOD authKW 84466 0% 100% 2
9 JEAN PIERRE EBEL CEA address 84466 0% 100% 2
10 LINK BOND authKW 84466 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 8211 42% 0% 304
2 Chemistry, Physical 7404 66% 0% 476
3 Chemistry, Multidisciplinary 818 24% 0% 171
4 Mathematics, Interdisciplinary Applications 223 4% 0% 32
5 Mathematical & Computational Biology 39 2% 0% 12
6 Computer Science, Interdisciplinary Applications 10 2% 0% 12
7 Biophysics 2 2% 0% 13
8 Chemistry, Medicinal 1 1% 0% 8
9 Chemistry, Inorganic & Nuclear 0 1% 0% 10
10 Computer Science, Hardware & Architecture -0 0% 0% 2

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 CHEM SGM418 96529 1% 57% 4
2 JEAN PIERRE EBEL CEA 84466 0% 100% 2
3 AKTIENGESELL AFT ZX ZC 42233 0% 100% 1
4 CHIM THEOR CNRS UNITE RECH ASSOCIEE 510 42233 0% 100% 1
5 CHIM THEOR NANCEIEN CHIM MOL 42233 0% 100% 1
6 CNRSUMR5626 42233 0% 100% 1
7 CONDENSED MATTER PHYS CFMC 42233 0% 100% 1
8 CONTRIBUT COMPUTAT PROTEOM THER Y DESIGN GRP 42233 0% 100% 1
9 DAVID R BLOOM PHARM MED CHEM NAT PROD 42233 0% 100% 1
10 EQUIPE CHIM BIOCHIM THEORCNRSUMR 7675 42233 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 CHEMICAL THEORY AND COMPUTATION 47682 10% 2% 72
2 JOURNAL OF COMPUTATIONAL CHEMISTRY 37779 10% 1% 74
3 THEORETICAL CHEMISTRY ACCOUNTS 19746 5% 1% 36
4 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 4067 1% 2% 5
5 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 3851 4% 0% 32
6 ADVANCES IN PROTEIN CHEMISTRY AND STRUCTURAL BIOLOGY 3705 1% 2% 4
7 JOURNAL OF CHEMICAL PHYSICS 3635 12% 0% 87
8 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 3529 4% 0% 31
9 JOURNAL OF PHYSICAL CHEMISTRY B 3273 8% 0% 55
10 JOURNAL OF PHYSICAL CHEMISTRY A 1785 5% 0% 36

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 LINK ATOM 380096 1% 100% 9 Search LINK+ATOM Search LINK+ATOM
2 QM MM 205008 6% 11% 45 Search QM+MM Search QM+MM
3 EXTREMELY LOCALIZED MOLECULAR ORBITALS 131974 1% 63% 5 Search EXTREMELY+LOCALIZED+MOLECULAR+ORBITALS Search EXTREMELY+LOCALIZED+MOLECULAR+ORBITALS
4 EFFECTIVE GROUP POTENTIALS 126699 0% 100% 3 Search EFFECTIVE+GROUP+POTENTIALS Search EFFECTIVE+GROUP+POTENTIALS
5 ASEP MD 112618 1% 67% 4 Search ASEP+MD Search ASEP+MD
6 AMBER PUPIL GAUSSIAN INTERFACE 84466 0% 100% 2 Search AMBER+PUPIL+GAUSSIAN+INTERFACE Search AMBER+PUPIL+GAUSSIAN+INTERFACE
7 FREE ENERGY GRADIENT METHOD 84466 0% 100% 2 Search FREE+ENERGY+GRADIENT+METHOD Search FREE+ENERGY+GRADIENT+METHOD
8 LINK BOND 84466 0% 100% 2 Search LINK+BOND Search LINK+BOND
9 MANDELATE RACEMASE REACTION MECHANISMS 84466 0% 100% 2 Search MANDELATE+RACEMASE+REACTION+MECHANISMS Search MANDELATE+RACEMASE+REACTION+MECHANISMS
10 MIXED QUANTUM MECHANICS 84466 0% 100% 2 Search MIXED+QUANTUM+MECHANICS Search MIXED+QUANTUM+MECHANICS

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 SENN, HM , THIEL, W , (2009) QM/MM METHODS FOR BIOMOLECULAR SYSTEMS.ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. VOL. 48. ISSUE 7. P. 1198 -1229 155 28% 808
2 PEZESHKI, S , LIN, H , (2015) RECENT DEVELOPMENTS IN QM/MM METHODS TOWARDS OPEN-BOUNDARY MULTI-SCALE SIMULATIONS.MOLECULAR SIMULATION. VOL. 41. ISSUE 1-3. P. 168 -189 115 42% 9
3 LIN, H , TRUHLAR, DG , (2007) QM/MM: WHAT HAVE WE LEARNED, WHERE ARE WE, AND WHERE DO WE GO FROM HERE?.THEORETICAL CHEMISTRY ACCOUNTS. VOL. 117. ISSUE 2. P. 185 -199 73 39% 479
4 CHUNG, LW , SAMEERA, WMC , RAMOZZI, R , PAGE, AJ , HATANAKA, M , PETROVA, GP , HARRIS, TV , LI, X , KE, ZF , LIU, FY , ET AL (2015) THE ONIOM METHOD AND ITS APPLICATIONS.CHEMICAL REVIEWS. VOL. 115. ISSUE 12. P. 5678 -5796 152 13% 78
5 WANG, YJ , GAO, JL , (2015) PROJECTED HYBRID ORBITALS: A GENERAL QM/MM METHOD.JOURNAL OF PHYSICAL CHEMISTRY B. VOL. 119. ISSUE 3. P. 1213 -1224 46 79% 4
6 SENN, HM , THIEL, W , (2007) QM/MM METHODS FOR BIOLOGICAL SYSTEMS.ATOMISTIC APPROACHES IN MODERN BIOLOGY: FROM QUANTUM CHEMISTRY TO MOLECULAR SIMULATIONS. VOL. 268. ISSUE . P. 173 -290 137 22% 226
7 LIN, H , TRUHLAR, DG , (2005) REDISTRIBUTED CHARGE AND DIPOLE SCHEMES FOR COMBINED QUANTUM MECHANICAL AND MOLECULAR MECHANICAL CALCULATIONS.JOURNAL OF PHYSICAL CHEMISTRY A. VOL. 109. ISSUE 17. P. 3991 -4004 65 61% 74
8 DUSTER, A , GARZA, C , LIN, H , (2016) ADAPTIVE PARTITIONING QM/MM DYNAMICS SIMULATIONS FOR SUBSTRATE UPTAKE, PRODUCT RELEASE, AND SOLVENT EXCHANGE.COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A. VOL. 577. ISSUE . P. 341 -357 43 74% 0
9 BYUN, KS , KOMAROMI, I , DAPPRICH, S , MONTGOMERY, JA , MOROKUMA, K , FRISCH, MJ , VREVEN, T , (2006) COMBINING QUANTUM MECHANICS METHODS WITH MOLECULAR MECHANICS METHODS IN ONIOM.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 2. ISSUE 3. P. 815 -826 28 82% 383
10 ZHANG, Y , LIN, H , TRUHLAR, DG , (2007) SELF-CONSISTENT POLARIZATION OF THE BOUNDARY IN THE REDISTRIBUTED CHARGE AND DIPOLE SCHEME FOR COMBINED QUANTUM-MECHANICAL AND MOLECULAR-MECHANICAL CALCULATIONS.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 3. ISSUE 4. P. 1378 -1398 76 43% 41

Classes with closest relation at Level 1


Rank Class id link
1 14253 ELONGATION METHOD//FRAGMENT MOLECULAR ORBITAL METHOD//THEORET COMPUTAT SCI
2 17105 HYDROGEN TUNNELLING//PROMOTING VIBRATION//HYDROGEN TUNNELING
3 21107 SEMIEMPIRICAL MO THEORY//NDDO//DFTB
4 7776 POLARIZABLE CONTINUUM MODEL//SOLVATION ANALYSIS//POLARIZABLE EMBEDDING
5 5252 POLARIZABLE FORCE FIELD//QUANTUM CHEMICAL TOPOLOGY//JOURNAL OF COMPUTATIONAL CHEMISTRY
6 23801 PHOSPHOROTHIOLATE//DIPHOSPHATE ANIONS//CELL MOL BIOL ICM
7 5802 THERMODYNAMIC INTEGRATION//FREE ENERGY CALCULATIONS//FREE ENERGY PERTURBATION
8 17097 SELF CONSISTENT CLUSTER EMBEDDING CALCULATION//FREE CLUSTER CALCULATION//ORBITAL FREE DENSITY FUNCTIONAL THEORY
9 12575 VALLEY RIDGE INFLECTION POINT//GRADIENT EXTREMAL//NEWTON TRAJECTORY
10 19635 OSS2 POTENTIAL//GROTTHUS CHAIN MECHANISM//PROTON DISCHARGE

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