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A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrierElectronic supplementary information (ESI) available: Results of the xc-functional investigation, the 2D potential curve by B3LYP. Atomic coordinates for the energy minimum structures for S0 and T1 states and the (S0/T1) MEISCP. Some important natural orbitals and their occupation number calculated with DFT(B97D) at the S0 and T1 structures. See DOI: 10.1039/c6cp02329k
Online Contents | 2016| -
Editorial Comment to Prostate-specific antigen screening impacts on biochemical recurrence in patients with clinically localized prostate cancer
British Library Online Contents | 2018| -
Editorial Comment to Predictive value of different prostate-specific antigen-based markers in men with baseline total prostate-specific antigen <2.0 ng/mL
British Library Online Contents | 2017| -
Editorial Comment from Dr Kitagawa to Clinicopathological features and outcomes in patients with late recurrence of renal cell carcinoma after radical surgery
British Library Online Contents | 2016| -
DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium(III) complex
Online Contents | 2014| -
Editorial Comment to Recent status of the treatment of stress urinary incontinence
British Library Online Contents | 2014| -
Plasma and Beam Physics - Fusion Using Fast Heating of a Compactly Imploded CD Core
Online Contents | 2012| -
Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)2Br]Br2
Online Contents | 2011| -
Hydrogen Embrittlement of Multipass Weld Metal for HT780 Class Steel
British Library Online Contents | 2011| -
Double-line terawatt OPCPA laser system for exciting beat wave oscillations
Free accessSpringer Verlag | 2012| -
Double-line terawatt OPCPA laser system for exciting beat wave oscillations
Online Contents | 2012| -
Double-line terawatt OPCPA laser system for exciting beat wave oscillations
Free accessOnline Contents | 2012| -
Toward a new level of international exchange of information about gastric cancer research: a message from a new editor-in-chief
British Library Online Contents | 2009| -
How Do We Bridge the West and the East in the Treatment for Gastric Cancer?
British Library Online Contents | 2017|
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