日本コンピュータ化学会20周年に寄せて

Abstract

日本コンピュータ化学会（SCCJ）は，日本化学プログラム交換機構（JCPE）と化学ソフトウェア学会（CSSJ）が合併して2002年1月1日に設立され，まもなく創立20周年を迎える．この記事では，コンピュータ化学に関連する文献を紹介することにより，SCCJの過去20年間を振り返りる．まず，化学，物理学，工学，材料科学，生化学などの研究分野ごとに文献数を比較する．次に，引用数の多い上位100位の文献のいくつかを，方法論，ソフトウェア，データベース，およびトピックに分類して説明する．

Translated Abstract

The Society of Computer Chemistry, Japan (SCCJ) was established on January 1, 2002 by merging the Japan Chemistry Program Exchange (JCPE) and the Chemical Software Society of Japan (CSSJ), and will soon celebrate its 20th anniversary. This article looks back on the past 20 years of SCCJ by introducing literatures related to computer chemistry. First, the numbers of literatures are compared by individual research fields such as chemistry, physics, engineering, materials science, and biochemistry. Next, some of highly cited literatures with top 100 rankings are explained with categorizing into methodologies, software, database, and topics.

Figure

Figure 1.

 Number of publications related with computational chemistry during 2002 and 2020, which are searched by Web of Science^TM with the keyword for topics "comput* AND chem*".

Tables

Table 1.  Number of literatures in individual research fields, searched for keyword "comput* AND chem*" during 2002 and 2020 by Web of Science^TM.

Ranking	Research Field	Number of Literatures
1	Chemistry	45,946
2	Physics	19,866
3	Engineering	13,876
4	Materials Science	8,961
5	BiochemistryMolecular Biology	7,342
6	Oncology	6,882
7	Science Technology Other topics	6,797
8	Computer Science	6,183
9	Pharmacology, Pharmacy	5,534
10	Radiology, Nuclear Medicine,Medical Imaging	4,212
11	Energy Fuels	3,798
12	Mathematics	3,793
13	Environmental Science, Ecology	3,194
14	Thermodynamics	2,938
15	Surgery	2,281
16	Mathematical ComputationalBiology	2,211
17	Astronomy, Astrophysics	1,949
18	Biophysics	1,941
19	Spectroscopy	1,797

Table 2.  Highly-cited literatures, searched for keyword "comput* AND chem*" during 2002 and 2020 by Web of Science^TM(January 14, 2021).

Ranking	Heading	Category-I	Category-II	Citation	Ref.
1	DFT-D	Methodology	Original Paper	16,191	11
2	AutoDoc Vina	Software	Technical Report	9,234	15
4	Multinwfn	Software	Technical Report	6,715	16
5	CSD	Database	Technical Report	3,911	17
8	Avogadro	Software	Technical Report	2,699	18
9	NWChem	Software	Technical Report	2,628	19
11	Open Babel	Software	Technical Report	2,486	20
12	CHARMM	Software	Technical Report	2,427	21
13	Electrocatalyst	Topics	Review	2,241	22
21	COF	Topics	Review	1,602	23
22	Q-Chem4	Software	Technical Report	1,500	24
24	ToposPro	Software	Technical Report	1,481	25
25	LIB	Topics	Review	1,468	26
27	NCIPLOT	Software	Technical Report	1,435	27
28	MOF	Topics	Review (Conspectus)	1,401	28
29	Machine learning	Topics	Original Paper	1,398	29
34	SIB	Topics	Review	1,232	30
36	AMER	Software	Original Paper	1,164	31
37	PSC	Topics	Original Paper	1,158	32
39	GPAW	Software	Technical Report	1,125	33
40	GMTKN30	Database	Original Paper	1,122	34
47	Electrocatalyst	Topics	Review	958	35
50	COVID-19	Topics	Original Paper	948	36
51	CRYSTAL	Software	Technical Report	946	37
52	PLUMED 2	Software	Technical Report	944	38
53	PaDEL Descriptor	Software	Technical Report	940	39
56	Quantum simulation	Topics	Review	898	40
57	Gabedit-A	Software	Technical Report	896	41
59	pymatgen	Software	Technical Report	881	42
62	AMBER	Software	Technical Report	866	43
63	QSAR	Methodology	Review	866	44
64	Li-S Battery	Topics	Review	842	45
65	AMBER	Software	Technical Report	838	46
67	Molcas 8	Software	Technical Report	820	47
69	Jaguar	Software	Technical Report	765	48
71	TDDFT	Methodology	Review	754	49
72	AMOEBA	Methodology	Original Paper	750	50
74	NBO	Methodology	Review	749	51
78	MDAnalysis	Software	Technical Report	725	52
80	ESM	Methodology	Review (Conspectus)	715	53
81	Free energy perturbation	Methodology	Original Paper	712	54
88	QSAR	Methodology	Review (Perspective)	688	55
90	MOF	Topics	Original Paper	685	56
96	DFT	Methodology	Review (Perspective)	653	57
97	Martini model	Methodology	Review (Perspective)	652	58
100	VASP	Methodology	Original Paper	635	59

略語

AI	Artificial Intelligence
B3	Becke-three-parameter (Hybrid Functional)
B88	Becke-88 (Exchange Functional)
CBS	Complete Basis Set (Limit)
CCSD(T)	Coupled Cluster with Singles, Doubles, and Perturbative Triples (Method)
COF	Covalent Organic Framework
COVID-19	Coronavirus Disease-2019
CREST	Core Research for Evolutional Science and Technology
CSD	Cambridge Structural Database
CSJ	Chemical Society of Japan
CSSJ	Chemical Software Society of Japan
DC	Divide-and-Conquer (Method)
DFT	Density Functional Theory
DFTB	Density Functional Tight-Binding (Method)
DOE	Department of Energy
ESICB	Elements Strategy Initiative for Catalysts and Batteries
FCI	Full Configuration Interaction (Method)
GGA	Generalized Gradient Approximation
GMTKN30	A database for General Main group Thermochemistry, Kinetics, and Non-covalent interactions
GPU	Graphics Processing Unit
GUI	Graphical User Interface
HER	Hydrogen Evolution Reaction
HIV-1	Human Immunodeficiency Virus Type 1
IOTC	Infinite-Order Two-Component (Relativistic Method)
JCPE	Japan Chemistry Program Exchange
JST	Japan Science and Technology Agency
JSTC	Japan Society of Theoretical Chemistry
LIB	Lithium-Ion Battery
LUT	Local Unitary Transformation (Method)
LYP	Lee-Yang-Parr (Correlation Functional)
M06-2X	Minnesota-06 (Hybrid Functional)
MD	Molecular Dynamics
MGI	Materials Genome Initiative
MI	Materials Informatics
ML	Machine Learning
MOF	Metal Organic Framework
MSSJ	Molecular Simulation Society of Japan
NOMAD	Novel Materials Discovery
NOMO	Nuclear Orbital plus Molecular Orbital (Method)
NREL	National Renewable Energy Laboratory
OER	Oxygen Evolution Reaction
ONIOM	Our own N-layered Integrated molecular Orbital and molecular Mechanics
ORR	Oxygen Reduction Reaction
PBE	Perdew-Burke-Ernzerhof (Functional)
PCC	Picture Change Correction
PDB	Protein Data Bank

PRESTO	Precursory Research for Embryonic Science and Technology
PSC	Perovskite Solar Cell
QMD	Quantum Molecular Dynamics
QSAR	Quantitative Structure-Activity Relationship
RAQET	Relativistic And Quantum Electronic Theory (Program)
SARS-CoV-2	Severe Acute Respiratory Syndrome Coronavirus 2
SCCJ	Society of Computer Chemistry, Japan
SIB	Sodium-Ion Battery
TDDFT	Time-Dependent Density Functional Theory
TIC	Theoretical Chemistry, Information Chemistry, and Computational Chemistry (Division)
VASP	Vienna Ab initio Simulation Package
WHO	World Health Organization

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