TY  - GEN
N2  - This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
DO  - 10.1007/978-981-10-5933-9
DO  - doi
AB  - This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
T1  - Quantum Computational Chemistry :Modelling and Calculation for Functional Materials.
AU  - Onishi, Taku.
CN  - QD1-999
N1  - 7.9.2 Triplet Neutral Oxygen.
ID  - 823752
KW  - Quantum chemistry.
KW  - Cheminformatics.
SN  - 9789811059339
SN  - 9811059330
TI  - Quantum Computational Chemistry :Modelling and Calculation for Functional Materials.
LK  - https://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-981-10-5933-9
UR  - https://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-981-10-5933-9
ER  -