17th Jun 2014
894_2014_2319_Figa_HTML

Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

Pharit Kamsri, Auradee Punkvang, Patchareenart Saparpakorn, Supa Hannongbua, Stephan Irle, Pornpan Pungpo J. Mol. Model., accepted (May 21, 2014). DOI: 10.1007/s00894-014-2319-0 Online date: June 2014 Diphenyl ether derivatives are good...

16th Jun 2014
A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence

A Strap Strategy for Construction of an Excited-State Intramolecular Proton Transfer (ESIPT) System with Dual Fluorescence

N. Suzuki, A Fukazawa, K. Nagura, S.Saito, H. Kitor-Nishioka, D. Yokogawa, S.Irle, S. Yamaguchi Angew. Chem. 2014, 126, 1 – 6 DOI: 10.1002/ange.201404867 Article first published online: 16 JUN 2014...

02nd Jun 2014
ja-2014-032369_0011

Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors

Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, and Stephan Irle J. Am. Chem. Soc., Article ASAP DOI: 10.1021/ja5032369 Publication Date (Web): June 2, 2014 Theoretical investigations are presented on...

16th May 2014
Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations

Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations

Hai-Bei Li , Alister Page , Christian Hettich , Balint Aradi , Christoph Köhler , Thomas Frauenheim , Stephan Irle and Keiji Morokuma Chem. Sci.,2014, Accepted Manuscript DOI: 10.1039/C4SC00491D Received...

29th Apr 2014
Two-Dimentional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Salts with High Conductivities

Two-Dimentional Tetrathiafulvalene Covalent Organic Frameworks: Towards Latticed Conductive Salts with High Conductivities

S. Jin, T. Sakurai, T. Kowalczyk, S. Dalapati, F. Xu, H. Wei, X. Chen, J. Gao, S. Seki, S. Irle, D. Jiang Chem. Eur. J., Early View (2014). DOI: 10.1002/chem.201402844...

25th Apr 2014
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Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12 cluster upon super-reduction

Y. Nishimoto, H. Yoshikawa, K.Awaga, M. Lundberg, S. Irle Physica stat. solidi RLL focus issue on “Functional Oxides”, Early View (2014). DOI: 10.1002/pssr.201409094 Received: February 26, 2014, published online: April...

18th Apr 2014
1-s2.0-S0009261414002838-fx1

Theoretical study of cellobiose hydrolisis to glucose in ionic liquids

Y. Nishimura, D. Yokogawa, S. Irle Chemical Physics Letters, Volume 603, p. 7-12. DOI: 10.1016/j.cplett.2014.04.014 Received: February 25, 2014, published online: April 18, 2014. The SN1-type hydrolysis reaction of cellobiose...

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