Class information for:
Level 1: COMPUTAT CHEM//COMPUTAT QUANTUM CHEM//MOE THEORET ENVIRONM CHEM

Basic class information
ID Publications Average number
of references		 Avg. shr. active
ref. in WoS
5279 1579 35.5 56%


Bar chart of Publication_year

Last years might be incomplete

Classes in level above (level 2)


ID, lev.
above		 Publications Label for level above
164 21682 ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS//ATOMIC CLUSTERS//SUPERHALOGEN

Terms with highest relevance score


Rank Term Type of term Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class
1 COMPUTAT CHEM Address 27 13% 12% 192
2 COMPUTAT QUANTUM CHEM Address 27 18% 8% 131
3 MOE THEORET ENVIRONM CHEM Address 19 76% 1% 13
4 COMPLETE BASIS SET Author keyword 19 64% 1% 18
5 METAL METAL BONDING Author keyword 17 35% 2% 39
6 MOE THEORET CHEM ENVIRONM Address 14 48% 1% 21
7 METAL CARBONYLS Author keyword 11 24% 3% 42
8 ADV COMPUTAT Address 10 20% 3% 46
9 CBS Q METHOD Author keyword 8 75% 0% 6
10 METAL THIOCARBONYLS Author keyword 8 100% 0% 5

Web of Science journal categories

Author Key Words


Rank Web of Science journal category Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class		 LCSH search Wikipedia search
1 COMPLETE BASIS SET 19 64% 1% 18 Search COMPLETE+BASIS+SET Search COMPLETE+BASIS+SET
2 METAL METAL BONDING 17 35% 2% 39 Search METAL+METAL+BONDING Search METAL+METAL+BONDING
3 METAL CARBONYLS 11 24% 3% 42 Search METAL+CARBONYLS Search METAL+CARBONYLS
4 CBS Q METHOD 8 75% 0% 6 Search CBS+Q+METHOD Search CBS+Q+METHOD
5 METAL THIOCARBONYLS 8 100% 0% 5 Search METAL+THIOCARBONYLS Search METAL+THIOCARBONYLS
6 NUMERICAL ATOMIC ORBITAL 6 100% 0% 4 Search NUMERICAL+ATOMIC+ORBITAL Search NUMERICAL+ATOMIC+ORBITAL
7 RADIAL QUADRATURE 6 100% 0% 4 Search RADIAL+QUADRATURE Search RADIAL+QUADRATURE
8 PHOTOCHEMICAL CHLORINATION 4 67% 0% 4 Search PHOTOCHEMICAL+CHLORINATION Search PHOTOCHEMICAL+CHLORINATION
9 VIBRATIONAL MODE ANALYSIS 4 42% 1% 8 Search VIBRATIONAL+MODE+ANALYSIS Search VIBRATIONAL+MODE+ANALYSIS
10 OLEFINIC ETHERS 4 75% 0% 3 Search OLEFINIC+ETHERS Search OLEFINIC+ETHERS

Key Words Plus


Rank Web of Science journal category Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class
1 MCO6 MCR 102 62% 7% 106
2 ORBITAL APPROACH 29 54% 2% 37
3 ROW ATOMS 15 11% 8% 126
4 MODEL CHEMISTRY 13 23% 3% 49
5 CYCLOPENTADIENYLIRON CARBONYLS 8 75% 0% 6
6 2ND ROW COMPOUNDS 8 15% 3% 50
7 PI CYCLOHEPTATRIENYL VANADIUM 6 71% 0% 5
8 GAUSSIAN 1 THEORY 6 14% 3% 40
9 MULTICENTER INTEGRATION 6 100% 0% 4
10 PENTAMETHYLCYCLOPENTADIENYL DERIVATIVES 5 34% 1% 11

Journals

Reviews


Title Publ. year Cit. Active references % act. ref.
to same field
Geometries of third-row transition-metal complexes from density-functional theory 2008 165 78 9%
Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities. 2003 355 95 6%
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry 2006 308 111 12%
A REASSESSMENT OF THE FIRST METAL-CARBONYL DISSOCIATION-ENERGY IN M(CO)(4) (M=NI, PD, PT), M(CO)(5) (M=FE, RU, OS), AND M(CO)(6) (M=CR, MO, W) BY A QUASI-RELATIVISTIC DENSITY-FUNCTIONAL METHOD 1995 367 52 35%
Theoretical methods of potential use for studies of inorganic reaction mechanisms 2005 254 168 6%
Theoretical studies on reactions of transition-metal complexes 2000 634 327 5%
Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods 2004 56 85 18%
Analysis of the effect of changing the a(0) parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions 2002 32 89 28%
APPROXIMATE DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN MOLECULAR ENERGETICS AND DYNAMICS 1991 1984 125 21%
THEORETICAL-STUDY OF THE VIBRATIONAL-SPECTRA OF THE TRANSITION-METAL CARBONYLS M(CO)(6) [M=CR, MO, W], M(CO)(5) [M=FE, RU, OS], AND M(CO)(4) [M=NI, PD, PT] 1995 302 60 25%

Address terms


Rank Address term Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class
1 COMPUTAT CHEM 27 13% 12% 192
2 COMPUTAT QUANTUM CHEM 27 18% 8.3% 131
3 MOE THEORET ENVIRONM CHEM 19 76% 0.8% 13
4 MOE THEORET CHEM ENVIRONM 14 48% 1.3% 21
5 ADV COMPUTAT 10 20% 2.9% 46
6 CODE 6189 1 50% 0.1% 2
7 CHIM PL TECHNOL MAT 1 21% 0.3% 5
8 BK21 NANO FUS TECHNOL TEAM 1 33% 0.1% 2
9 AMINO ACIDES PEPTIDES PROT L P 1 50% 0.1% 1
10 AVENIDA POLITECN NACL 1 50% 0.1% 1

Related classes at same level (level 1)


Rank Relatedness score Related classes
1 0.0000166462 SHANGHAI MOL CATALYSTS INNOVAT MAT//LADIR SPE OCHIM MOL//AL HYDROXIDES
2 0.0000136273 FLUXIONAL MOLECULE//1 FLUORONAPHTHALENE//2 FLUORONAPHTHALENE
3 0.0000136187 HALL ATWATER S CHEM//CORRELATION CONSISTENT//EXPLICIT CORRELATION
4 0.0000121193 PHYS ENGG//FT RAMAN//HOMO LUMO
5 0.0000110771 23 CYCLOADDITION//NITROALKENE//POLAR DIELS ALDER REACTIONS
6 0.0000109600 QUANTUM THEORY GRP//OPTIMIZED EFFECTIVE POTENTIAL//HOOKES ATOM
7 0.0000108426 NITROGEN CLUSTER//POLYNITROGEN//COVALENT AZIDES
8 0.0000105085 ALO//CHANGE OF GIBBS FREE ENERGY//STATE STATE SEPARATION
9 0.0000103301 HILLER SUCHER FEINBERG IDENTITY//LASER PLICAT MOL SCI//CHIM VIVANTSERV INGN MOL PROT
10 0.0000094884 AGOSTIC INTERACTION//AGOSTIC INTERACTIONS//TETRAHEDRAL MOLECULE