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There are 4612 results for: content related to: Spin-Polarized Semiconductors: Tuning the Electronic Structure of Graphene by Introducing a Regular Pattern of sp 3 Carbons on the Graphene Plane

  1. Computational Approaches to the Chemical Conversion of Carbon Dioxide

    ChemSusChem

    Volume 6, Issue 6, June 2013, Pages: 944–965, Prof. Dr. Daojian Cheng, Dr. Fabio R. Negreiros, Dr. Edoardo Aprà and Dr. Alessandro Fortunelli

    Version of Record online : 28 MAY 2013, DOI: 10.1002/cssc.201200872

  2. A theoretical study of rare-gas diatomic molecules with the generalized-gradient approximation to density functional theory

    International Journal of Quantum Chemistry

    Volume 69, Issue 4, 1998, Pages: 619–627, David C. Patton and Mark R. Pederson

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)69:4<619::AID-QUA20>3.0.CO;2-T

  3. A comparison of the effect of nanotube chirality and electronic properties on the π–π interaction of single-wall carbon nanotubes with pyrazinamide antitubercular drug

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1272–1284, Nabanita Saikia and Ramesh C. Deka

    Version of Record online : 16 JUL 2012, DOI: 10.1002/qua.24275

  4. Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene

    ChemPhysChem

    Volume 14, Issue 9, June 24, 2013, Pages: 1844–1852, Arun K. Manna and Prof. Swapan K. Pati

    Version of Record online : 24 APR 2013, DOI: 10.1002/cphc.201300155

    Corrected by:

    Corrigendum: Corrigendum: Computational Studies on Non-Covalent Interactions of Carbon and Boron Fullerenes with Graphene

    Vol. 14, Issue 13, 2881, Version of Record online: 12 SEP 2013

  5. Oligomeric complexes of some heteroaromatic ligands and aromatic diamines with rhodium and molybdenum tetracarboxylates: 13C and 15N CPMAS NMR and density functional theory studies

    Magnetic Resonance in Chemistry

    Volume 53, Issue 5, May 2015, Pages: 344–352, Arkadiusz Leniak, Bohdan Kamieński and Jarosław Jaźwiński

    Version of Record online : 23 JAN 2015, DOI: 10.1002/mrc.4201

  6. Periodic DFT investigation on the structure and properties of TNAD crystal

    International Journal of Quantum Chemistry

    Volume 109, Issue 7, 2009, Pages: 1598–1608, Ling Qiu, Jianguo Lin, Xuehai Ju, Min Yang, Shineng Luo and Guoxian Cao

    Version of Record online : 4 FEB 2009, DOI: 10.1002/qua.21975

  7. Experimental and Theoretical Investigations of CO2 Sorption by a 3D In-MOF with Multiple 1D Channels

    European Journal of Inorganic Chemistry

    Volume 2015, Issue 24, August 2015, Pages: 4038–4043, Ja-Min Gu, Jin-Yeon Hong, Yong Sun Won, Sung Soo Park and Seong Huh

    Version of Record online : 24 JUL 2015, DOI: 10.1002/ejic.201500394

  8. Graphene Moiré Supported Metal Clusters for Model Catalytic Studies

    Graphene Chemistry: Theoretical Perspectives

    Bradley F. Habenicht, Ye Xu, Li Liu, Pages: 425–446, 2013

    Published Online : 9 AUG 2013, DOI: 10.1002/9781118691281.ch18

  9. Optical spectra of bismuth sulfochloride crystals

    physica status solidi (b)

    Volume 247, Issue 1, January 2010, Pages: 176–181, A. Audzijonis, R. Sereika, R. Žaltauskas and L. Žigas

    Version of Record online : 6 OCT 2009, DOI: 10.1002/pssb.200945288

  10. Improvement in Hydrogen Desorption from β- and γ-MgH2 upon Transition-Metal Doping

    ChemPhysChem

    Volume 16, Issue 12, August 24, 2015, Pages: 2557–2561, Dr. Tanveer Hussain, Dr. Tuhina Adit Maark, Dr. Sudip Chakraborty and Prof. Rajeev Ahuja

    Version of Record online : 16 JUN 2015, DOI: 10.1002/cphc.201500238

  11. Investigations of the Electronic Structure and Bandgap of the Next-Generation LED-Phosphor Sr[LiAl3N4]:Eu2+—Experiment and Calculations

    Advanced Optical Materials

    Volume 3, Issue 4, April 2015, Pages: 546–550, Thomas M. Tolhurst, Teak D. Boyko, Philipp Pust, Neil W. Johnson, Wolfgang Schnick and Alexander Moewes

    Version of Record online : 2 JAN 2015, DOI: 10.1002/adom.201400558

  12. Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/− Clusters

    ChemPhysChem

    Volume 14, Issue 6, April 15, 2013, Pages: 1182–1189, Yan-Ni Li, Dr. Shengguang Wang, Tao Wang, Rui Gao, Dr. Chun-Yu Geng, Dr. Yong-Wang Li, Dr. Jianguo Wang and Dr. Haijun Jiao

    Version of Record online : 7 MAR 2013, DOI: 10.1002/cphc.201201043

  13. Density functional theory with London dispersion corrections

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 211–228, Stefan Grimme

    Version of Record online : 16 MAR 2011, DOI: 10.1002/wcms.30

  14. Carbon Spiral Helix: A Nanoarchitecture Derived from Monovacancy Defects in Graphene

    Angewandte Chemie

    Volume 122, Issue 18, April 19, 2010, Pages: 3268–3270, Xingfa Gao, Lili Liu, Stephan Irle and Shigeru Nagase

    Version of Record online : 23 MAR 2010, DOI: 10.1002/ange.200907347

  15. Carbon Spiral Helix: A Nanoarchitecture Derived from Monovacancy Defects in Graphene

    Angewandte Chemie International Edition

    Volume 49, Issue 18, April 19, 2010, Pages: 3200–3202, Xingfa Gao, Lili Liu, Stephan Irle and Shigeru Nagase

    Version of Record online : 23 MAR 2010, DOI: 10.1002/anie.200907347

  16. First-principles calculation of Cu2SnS3 and related compounds

    physica status solidi (b)

    Volume 252, Issue 6, June 2015, Pages: 1230–1234, Akio Shigemi, Tsuyoshi Maeda and Takahiro Wada

    Version of Record online : 7 APR 2015, DOI: 10.1002/pssb.201400346

  17. Ab initio calculation of the electronic, mechanical, and thermodynamic properties of yttrium nitride with the rocksalt structure

    physica status solidi (b)

    Volume 251, Issue 4, April 2014, Pages: 792–802, Jin Wen Yang and Li An

    Version of Record online : 4 DEC 2013, DOI: 10.1002/pssb.201350064

  18. Superlight and Superflexible Three-Dimensional Semiconductor Frameworks A(X≡Y)4 (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First-Principles

    Chemistry – An Asian Journal

    Volume 12, Issue 7, April 4, 2017, Pages: 804–810, Dr. Xinrui Cao, Dr. Xiao-Fei Li and Prof. Dr. Zi-Zhong Zhu

    Version of Record online : 7 MAR 2017, DOI: 10.1002/asia.201700064

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    Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping

    physica status solidi (b)

    Volume 250, Issue 10, October 2013, Pages: 2091–2101, Adisak Boonchun and Walter R. L. Lambrecht

    Version of Record online : 14 AUG 2013, DOI: 10.1002/pssb.201300010

  20. The Accuracy of the Pseudopotential Approximation within Density-Functional Theory

    Computer Simulation of Materials at Atomic Level

    D. Porezag, M. R. Pederson, A. Y. Liu, Pages: 219–230, 2005

    Published Online : 28 JAN 2005, DOI: 10.1002/3527603107.ch9