Class information for:
Level 1: SEMIEMPIRICAL MO THEORY//NDDO//DFTB

Basic class information
Class id #P Avg. number of
references		 Database coverage
of references
21107 433 47.1 69%


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
21107 1                   SEMIEMPIRICAL MO THEORY//NDDO//DFTB 433

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 SEMIEMPIRICAL MO THEORY authKW 439385 2% 69% 9
2 NDDO authKW 300876 2% 53% 8
3 DFTB authKW 270996 3% 27% 14
4 EXPLORATORY ENGINEERING authKW 251853 1% 71% 5
5 INTERMEDIATE GENERATION OF NANO SYSTEMS authKW 225661 1% 80% 4
6 LOCAL ELECTRON AFFINITY authKW 211559 1% 100% 3
7 DENSITY FUNCTIONAL TIGHT BINDING authKW 173575 2% 31% 8
8 2 5 DIETHYL 3 4 DIHYDRO 2H PYRAN 2 CARBALDEHYDE authKW 141039 0% 100% 2
9 AB INITIO VDW DF authKW 141039 0% 100% 2
10 AL DOPED CNT authKW 141039 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 4162 39% 0% 168
2 Chemistry, Physical 3099 56% 0% 241
3 Chemistry, Multidisciplinary 370 21% 0% 91
4 Computer Science, Interdisciplinary Applications 206 6% 0% 28
5 Mathematics, Interdisciplinary Applications 200 5% 0% 23
6 Nanoscience & Nanotechnology 197 8% 0% 35
7 Physics, Condensed Matter 137 11% 0% 49
8 Biophysics 80 6% 0% 26
9 Materials Science, Multidisciplinary 51 11% 0% 48
10 Materials Science, Coatings & Films 7 1% 0% 6

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 QAEMSHAHR BRANCH 94104 6% 5% 27
2 GHAEMSHAHR BRANCH 93748 3% 12% 11
3 BREMEN COMPUTAT MAT SCI 85862 4% 7% 18
4 C NANOPHASE MAT SCI 70520 0% 100% 1
5 CHERRY EMERSON SCI COMP 70520 0% 100% 1
6 CHIM THEOR UHP NANCEIEN CHIM MOL 70520 0% 100% 1
7 COMP CHE 70520 0% 100% 1
8 INSAUPSCALMIP 70520 0% 100% 1
9 MISD 70520 0% 100% 1
10 NANO SCI TECHOL 70520 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 36888 11% 1% 49
2 JOURNAL OF MOLECULAR MODELING 7826 5% 1% 20
3 JOURNAL OF COMPUTATIONAL CHEMISTRY 6072 5% 0% 23
4 THEORETICA CHIMICA ACTA 5076 2% 1% 10
5 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 3046 5% 0% 22
6 THEORETICAL CHEMISTRY ACCOUNTS 2533 2% 0% 10
7 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 2445 1% 1% 3
8 JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 1781 2% 0% 9
9 JOURNAL OF PHYSICAL CHEMISTRY A 1445 6% 0% 25
10 DOKLADY BIOCHEMISTRY AND BIOPHYSICS 1257 1% 0% 4

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 SEMIEMPIRICAL MO THEORY 439385 2% 69% 9 Search SEMIEMPIRICAL+MO+THEORY Search SEMIEMPIRICAL+MO+THEORY
2 NDDO 300876 2% 53% 8 Search NDDO Search NDDO
3 DFTB 270996 3% 27% 14 Search DFTB Search DFTB
4 EXPLORATORY ENGINEERING 251853 1% 71% 5 Search EXPLORATORY+ENGINEERING Search EXPLORATORY+ENGINEERING
5 INTERMEDIATE GENERATION OF NANO SYSTEMS 225661 1% 80% 4 Search INTERMEDIATE+GENERATION+OF+NANO+SYSTEMS Search INTERMEDIATE+GENERATION+OF+NANO+SYSTEMS
6 LOCAL ELECTRON AFFINITY 211559 1% 100% 3 Search LOCAL+ELECTRON+AFFINITY Search LOCAL+ELECTRON+AFFINITY
7 DENSITY FUNCTIONAL TIGHT BINDING 173575 2% 31% 8 Search DENSITY+FUNCTIONAL+TIGHT+BINDING Search DENSITY+FUNCTIONAL+TIGHT+BINDING
8 2 5 DIETHYL 3 4 DIHYDRO 2H PYRAN 2 CARBALDEHYDE 141039 0% 100% 2 Search 2+5+DIETHYL+3+4+DIHYDRO+2H+PYRAN+2+CARBALDEHYDE Search 2+5+DIETHYL+3+4+DIHYDRO+2H+PYRAN+2+CARBALDEHYDE
9 AB INITIO VDW DF 141039 0% 100% 2 Search AB+INITIO+VDW+DF Search AB+INITIO+VDW+DF
10 AL DOPED CNT 141039 0% 100% 2 Search AL+DOPED+CNT Search AL+DOPED+CNT

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 GAUS, M , GOEZ, A , ELSTNER, M , (2013) PARAMETRIZATION AND BENCHMARK OF DFTB3 FOR ORGANIC MOLECULES.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 9. ISSUE 1. P. 338 -354 37 57% 90
2 CHRISTENSEN, AS , KUBAR, T , CUI, Q , ELSTNER, M , (2016) SEMIEMPIRICAL QUANTUM MECHANICAL METHODS FOR NONCOVALENT INTERACTIONS FOR CHEMICAL AND BIOCHEMICAL APPLICATIONS.CHEMICAL REVIEWS. VOL. 116. ISSUE 9. P. 5301 -5337 71 24% 9
3 GAUS, M , CUI, Q , ELSTNER, M , (2014) DENSITY FUNCTIONAL TIGHT BINDING: APPLICATION TO ORGANIC AND BIOLOGICAL MOLECULES.WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. VOL. 4. ISSUE 1. P. 49 -61 42 52% 25
4 GAUS, M , CUI, QA , ELSTNER, M , (2011) DFTB3: EXTENSION OF THE SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD (SCC-DFTB).JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 7. ISSUE 4. P. 931 -948 35 49% 130
5 ELSTNER, M , SEIFERT, G , (2014) DENSITY FUNCTIONAL TIGHT BINDING.PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. VOL. 372. ISSUE 2011. P. - 28 61% 17
6 CHOU, CP , NISHIMURA, Y , FAN, CC , MAZUR, G , IRLE, S , WITEK, HA , (2016) AUTOMATIZED PARAMETERIZATION OF DFTB USING PARTICLE SWARM OPTIMIZATION.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 12. ISSUE 1. P. 53 -64 36 48% 1
7 WITEK, HA , CHOU, CP , MAZUR, G , NISHIMURA, Y , IRLE, S , ARADI, B , FRAUENHEIM, T , MOROKUMA, K , (2016) AUTOMATIZED PARAMETERIZATION OF THE DENSITY-FUNCTIONAL TIGHT-BINDING METHOD. II. TWO-CENTER INTEGRALS.JOURNAL OF THE CHINESE CHEMICAL SOCIETY. VOL. 63. ISSUE 1. P. 57 -68 33 53% 0
8 GAUS, M , LU, XY , ELSTNER, M , CUI, Q , (2014) PARAMETERIZATION OF DFTB3/3OB FOR SULFUR AND PHOSPHORUS FOR CHEMICAL AND BIOLOGICAL APPLICATIONS.JOURNAL OF CHEMICAL THEORY AND COMPUTATION. VOL. 10. ISSUE 4. P. 1518 -1537 32 39% 32
9 LOURENCO, MP , DA SILVA, MC , OLIVEIRA, AF , QUINTAO, MC , DUARTE, HA , (2016) FASP: A FRAMEWORK FOR AUTOMATION OF SLATER-KOSTER FILE PARAMETERIZATION.THEORETICAL CHEMISTRY ACCOUNTS. VOL. 135. ISSUE 11. P. - 22 67% 0
10 GAUS, M , CHOU, CP , WITEK, H , ELSTNER, M , (2009) AUTOMATIZED PARAMETRIZATION OF SCC-DFTB REPULSIVE POTENTIALS: APPLICATION TO HYDROCARBONS.JOURNAL OF PHYSICAL CHEMISTRY A. VOL. 113. ISSUE 43. P. 11866 -11881 28 57% 17

Classes with closest relation at Level 1


Rank Class id link
1 15253 LINK ATOM//QM MM//EXTREMELY LOCALIZED MOLECULAR ORBITALS
2 12296 THEORY EXPERIMENT CORRELATION//QUANTUM CHEMICAL EVALUATION//QUANTUM CHEMICAL CONSIDERATION
3 31152 CATIVIC//PAIRED INTERACTING ORBITALS//FERMO
4 14253 ELONGATION METHOD//FRAGMENT MOLECULAR ORBITAL METHOD//THEORET COMPUTAT SCI
5 3082 JOURNAL OF CHEMICAL THEORY AND COMPUTATION//COMPUTAT MOL SCI TECHNOL//MULLIKEN THEORET CHEM
6 36370 PROGRAMA DOCTORADO FISICOQUIM MOL//INTEGRAL APPROXIMATIONS ACCORDING TO MULLIKEN AND RUDENBERG//NEGLECT OF DIATOMIC DIFFERENTIAL OVERLAP NDDO
7 23801 PHOSPHOROTHIOLATE//DIPHOSPHATE ANIONS//CELL MOL BIOL ICM
8 4559 KOHN SHAM EQUATION//KOHN SHAM DENSITY FUNCTIONAL THEORY//LINEAR SCALING ALGORITHMS
9 19635 OSS2 POTENTIAL//GROTTHUS CHAIN MECHANISM//PROTON DISCHARGE
10 9267 CHIM THEOR PL//GRP CHIM PHYS THEOR STRUCT//JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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