| 13CNMR | JP02 |
| 1HNMR | JP02 |
| 3D structure | JP26 |
| 3D-Graphic Library | JP09 |
| Ab initio method | J14 |
| Ab initio MO | JP17 |
| Ab initio Quantum Chemical Calculations | J12 |
| Ab-initio calculation | JP10 , JP11 |
| ABC-Transporter | JP16 |
| ABCG2 | JP16 |
| Absorption spectrum | JP21 |
| Access log | JP03 |
| Acidity | J16 |
| Activation energy | J08 |
| AIPHOS | JP04 |
| Algorithm | J02 |
| Alkane | J03 |
| All-electron calculation | J13 |
| All-electron calculation on proteins | JP23 |
| Allene | J07 |
| Ammonia | JP11 |
| Animation | JP36 |
| Assessment system | J10 |
| Attacking reagent | J08 |
| Biodegradability predicting models | J09 |
| Biodegradation | J08 |
| Boiling point | J03 |
| Cambridge structure database | JP19 |
| CANOST code | J02 |
| Carbonato Chelate | JP12 |
| Cascade model | JP34 |
| CAST/CNMR system | J02 |
| Catechine | JP22 |
| Charge Equilibration | J15 |
| Chemical shift data | JP01 |
| Chemical structural editor | JP08 |
| Chemical structural formula | JP08 |
| Chemical structure | JP02 |
| Chemical Substances Control Law | J08 , J09 |
| Chemical vapor deposition | JP31 |
| Chemistry education | JP36 |
| Classification | J04 |
| Cluster | JP10 , JP11 |
| Coal | JP35 |
| Coding Method | J02 |
| CoMFA | JP32 |
| Computer fluid dynamics(CFD) | JP30 |
| Contraction | J11 |
| Crystal force field | JP19 |
| Cycl[3.2.2]azine | JP14 |
| Data base | JP03 |
| Data mining | JP03 , JP34 |
| Database | JP02 |
| Database construction | JP01 |
| Databases | JL1 |
| Datamining | JS |
| Decision Tree | JP35 , JS |
| Decomposition | J10 |
| Density functional method | J13 |
| Density functional theory | JP23 |
| Descriptor | JP34 |
| DFT calculations | J10 , JP18 |
| Dibenzofuran | JP15 |
| Dimer | JP11 , JP21 |
| Distorted structure | JP12 |
| DNA | JL2 |
| Drug design | JP05 |
| Drug safety information community | JP37 |
| Electron density | JP22 |
| Electronic Spectra | JP14 |
| Electronic structure | JP13 |
| Enol | JP18 |
| Enumeration | JP07 |
| Evaluation of reaction | JP04 |
| Existing chemical substances | J08 |
| Fast mathematical algorithms | JL1 |
| Flash | JP36 |
| Fluorinated propane | JP17 |
| FMO | JL2 |
| FMO method | JP22 |
| Folding | JP25 |
| Fragmatation format | JP22 |
| Fragment library | JP33 |
| FRAU | JP09 |
| Frontier Orbitals | JP15 |
| Full geometry optimization | JP24 |
| Function site | JP26 |
| Gas separation membrane | JP30 |
| GC-MS | JP27 |
| Genetic algorithm | JP30 |
| Geometry | JP13 |
| Gold halide | JP13 |
| GPCR | J04 |
| Graph | J02 , JP26 , JP34 |
| Graph mining | JS |
| Graphic interfaces | JL1 |
| Grid generation | JP23 |
| Group contribution method | JP33 |
| Hamiltonian Algorithm | JP25 |
| Hazard assessment | J08 |
| Higher order correlation | J14 |
| Hydrogen atomic orbital | J11 |
| Hydrogen Bond | JP18 |
| Hydrolysis | J08 , J10 |
| Hydroxyl radical | JP17 |
| Imaginary Transition Structures | JP07 |
| Impurity Analysis | JP27 |
| Industrial application | JS |
| Infrared Spectra | JP35 |
| Inorganic chemistry | JP36 |
| Interaction energy | JP10 |
| Interactive Visualization | JP09 |
| Intermolecular interaction | JP11 |
| Internet | JP03 |
| Isomer | JP28 |
| Java | JP31 |
| Job handling system by e-mail | J05 |
| Jun | JP09 |
| Kernel PCA | JP27 |
| Key word | KS |
| Knowledge base | JP05 |
| KOSP | JP04 |
| Labeling | J11 |
| Liquid crystal | JP29 |
| LocalSCF | JP24 |
| Meldrum's acid | J16 |
| Metal complex | JP12 |
| Metal complexes | JP01 |
| Methamphetamine | JP27 |
| MO calculation | J06 |
| Modeling | JP31 |
| Molecular design | JP32 |
| Molecular Mechanics | J15 , JP19 |
| Molecular orbital calculation | JP16 |
| Molecular Orbital Calculations | JP14 |
| Molecular orbital method | JP21 |
| Molecular Spectrum Prediction | J15 |
| Molecular Structure | JP18 , JP21 , JP29 |
| Monte Carlo simulation | JP31 |
| Multi-step reaction prediction | JP05 |
| Natural organic compound | JP02 |
| Natural product | JP06 |
| Near Infrared Spectra | JP35 |
| Nematic Phase | JP29 |
| Network | JP38 |
| Neural network | JP16 , JP31 |
| Neuralnetwork | JP29 |
| New chemical substances | J08 , J09 |
| NMR chemical shift prediction | JL1 |
| Nodal region | J11 |
| Nodal surface | J11 |
| Nomenclature | JP06 |
| Non-perturbation method | J14 |
| Octane number | J03 |
| Oligopeptide | JP25 |
| Open Source | JP09 |
| Optimization | JP30 |
| Organic Synthesis | J05 |
| Organometallics | JP01 |
| PCB | JP28 |
| Perspective | JS |
| Platinum-195 NMR | JP01 |
| Polyhalide | JP13 |
| PoLyIndex | J01 |
| PoLyInfo | J01 |
| Polymer Database | J01 |
| Polymer dictionary | J01 |
| Polymer registration | J01 |
| Practical researches of informational chemistry | JL1 |
| Prediction system | J08 |
| Pregnancy | JP37 |
| Protein | J04 , J13 , JL2 , JP24 , JP25 , JP26 |
| Proximity | JP28 |
| QSPR | JP28 |
| Quantum mechanical calculation | JP12 |
| Questionnaire | JP37 |
| Reaction analysis | J08 |
| Reaction prediction | JL1 |
| Reaction rate | JP17 |
| Reaction site | J08 |
| Reaction Type | JP07 |
| Reactions mechanisms | J06 |
| Reactive localized orbital | J16 |
| Relativistic effect | JP13 |
| Relativistic quantum field theory | J14 |
| Reproductive and developmental toxicity | JP37 |
| Reverse analysis | JP33 |
| RS-nomenclature | J07 |
| Ruthenium Polypyridyl Complexes | J12 |
| Semantic relationship | JP38 |
| Semi-empirical molecular orbital methods | JP24 |
| Serine Protease | JP26 |
| Similarity | JP15 |
| Simulation | JL2 |
| SN-38 | JP16 |
| Solubility | JP28 |
| SOM | J04 , JP27 |
| Spectral database | JP03 |
| Stereochemical modifications | JP06 |
| Stereochemistry | J07 , JL1 |
| Structural formula | JP06 |
| Substructure search | JP02 |
| Synthesis Design | J05 |
| Synthesis routes | J06 |
| Synthetic design | JP04 |
| Technical terms | JP38 |
| Tetrahedral structure | J07 |
| Topological index | J03 |
| TOSP | JP04 |
| Total energy | JP22 |
| Total system | JP32 |
| Toxic substance | J10 |
| Transition State Database | J06 |
| Transition state theory | JP17 |
| Trimer | JP10 |
| User management by WEB system | J05 |
| Validation | J09 |
| Van der Waals | JP10 |
| Water-soluble chlorophyll-protein complex | JP21 |
| Web-based teaching materials | JP36 |
| Wiener number | J03 |
| XyM Notation | JP08 |
| XyMTeX | JP08 |
| α-helix | JP25 |
| β-strand | JP25 |