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There are 139063 results for: content related to: Cover Image, Volume 35, Issue 8

  1. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3421–3433, Dr. Lars Goerigk, Holger Kruse and Prof. Dr. Stefan Grimme

    Version of Record online : 23 NOV 2011, DOI: 10.1002/cphc.201100826

  2. You have full text access to this OnlineOpen article
    B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands

    ChemistryOpen

    Volume 2, Issue 5-6, December 2013, Pages: 186–193, Dr. Giampaolo Barone, Dr. Célia Fonseca Guerra and Prof. Dr. F. Matthias Bickelhaupt

    Version of Record online : 16 AUG 2013, DOI: 10.1002/open.201300019

  3. 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

  4. Structures, stabilities, and electronic properties of fullerene C36 with endohedral atomic Sc, Y, and La: A dispersion-corrected DFT study

    International Journal of Quantum Chemistry

    Alan Miralrio and Luis Enrique Sansores

    Version of Record online : 27 NOV 2016, DOI: 10.1002/qua.25335

  5. Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

    ChemPhysChem

    Volume 16, Issue 7, May 18, 2015, Pages: 1520–1528, José-Vicente Climent-Medina, Prof. Ángel-José Pérez-Jiménez, Dr. Mónica Moral, Prof. Emilio San-Fabián and Prof. Juan-Carlos Sancho-García

    Version of Record online : 18 MAR 2015, DOI: 10.1002/cphc.201500068

  6. Accurate Structure and Bonding Description of the Transition Metal-Disulfur Monoxide Complexes [(PMe3)2M(S2O)] (M = Ni, Pd, Pt): Grimme Dispersion Corrected DFT Study

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 640, Issue 2, February 2014, Pages: 370–379, Krishna K. Pandey, Sunil K. Patidar, Pankaj Patidar, Ravi Vishwakarma and Pankaj K. Bariya

    Version of Record online : 17 OCT 2013, DOI: 10.1002/zaac.201300415

  7. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic–Inorganic Stacking?

    ChemPhysChem

    Volume 16, Issue 4, March 16, 2015, Pages: 761–768, Dušan P. Malenov, Dragan B. Ninković and Prof. Dr. Snežana D. Zarić

    Version of Record online : 28 JAN 2015, DOI: 10.1002/cphc.201402589

  8. Dispersion interactions in density-functional theory

    Journal of Physical Organic Chemistry

    Volume 22, Issue 12, December 2009, Pages: 1127–1135, Erin R. Johnson, Iain D. Mackie and Gino A. DiLabio

    Version of Record online : 9 SEP 2009, DOI: 10.1002/poc.1606

  9. Chalcogen–Nitrogen Secondary Bonding Interactions in the Gas Phase – Spectrometric Detection of Ionized Benzo-2,1,3-telluradiazole Dimers

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 15, May 2013, Pages: 2751–2756, Anthony F. Cozzolino, Gina Dimopoulos-Italiano, Lucia Myongwon Lee and Ignacio Vargas-Baca

    Version of Record online : 4 APR 2013, DOI: 10.1002/ejic.201201439

  10. Interaction and protection mechanism between li@C60 and nucleic acid bases (NABs): Performance of PM6-DH2 on noncovalent interaction of NABs-Li@C60

    Journal of Computational Chemistry

    Volume 33, Issue 5, 15 February 2012, Pages: 490–501, Wenming Sun, Yuxiang Bu and Yixuan Wang

    Version of Record online : 13 DEC 2011, DOI: 10.1002/jcc.22881

  11. The challenging case of the theophylline–benzamide cocrystal

    Acta Crystallographica Section C

    Volume 72, Issue 3, March 2016, Pages: 217–224, Franziska Fischer, Martin U. Schmidt, Sebastian Greiser and Franziska Emmerling

    DOI: 10.1107/S2053229616002643

  12. 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

  13. Stacking geometry for non-canonical G:U wobble base pair containing dinucleotide sequences in RNA: dispersion-corrected DFT-D study

    Biopolymers

    Volume 103, Issue 6, June 2015, Pages: 328–338, Manas Mondal, Sanchita Mukherjee, Sukanya Halder and Dhananjay Bhattacharyya

    Version of Record online : 21 MAR 2015, DOI: 10.1002/bip.22616

  14. Color Polymorphism: Understanding the Diverse Solid-State Packing and Color in Dimethyl-3,6-dichloro-2,5-dihydroxyterephthalate

    Chemistry - A European Journal

    Volume 20, Issue 11, March 10, 2014, Pages: 3218–3224, Saied Md. Pratik, Abdulrahiman Nijamudheen, Sumantra Bhattacharya and Dr. Ayan Datta

    Version of Record online : 13 FEB 2014, DOI: 10.1002/chem.201303322

  15. Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

    Journal of Computational Chemistry

    Volume 36, Issue 28, October 30, 2015, Pages: 2114–2124, Samuel Genheden, Ulf Ryde and Pär Söderhjelm

    Version of Record online : 17 AUG 2015, DOI: 10.1002/jcc.24048

  16. Predicting the Relative Solubilities of Racemic and Enantiopure Crystals by Density-Functional Theory

    Angewandte Chemie International Edition

    Volume 53, Issue 30, July 21, 2014, Pages: 7879–7882, Dr. Alberto Otero-de-la-Roza, Blessing Huynh Cao, Ivy K. Price, Prof. Dr. Jason E. Hein and Prof. Dr. Erin R. Johnson

    Version of Record online : 10 JUN 2014, DOI: 10.1002/anie.201403541

  17. Relevance of Dispersion Interactions in the Germylidyne and Stannylidyne Complexes of Manganese: Structure and Bonding-Energy Analysis

    European Journal of Inorganic Chemistry

    Volume 2014, Issue 18, June 2014, Pages: 2916–2923, Krishna K. Pandey, Pankaj Patidar and Ravi Vishwakarma

    Version of Record online : 22 MAY 2014, DOI: 10.1002/ejic.201400019

  18. The Association of Two “Frustrated” Lewis Pairs by State-of-the-Art Quantum Chemical Methods

    Israel Journal of Chemistry

    Volume 55, Issue 2, February 2015, Pages: 235–242, Christoph Bannwarth, Andreas Hansen and Stefan Grimme

    Version of Record online : 10 FEB 2015, DOI: 10.1002/ijch.201400138

  19. Distinguishing tautomerism in the crystal structure of (Z)-N-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and 13C solid-state NMR

    Acta Crystallographica Section C

    Volume 70, Issue 8, August 2014, Pages: 784–789, Xiaozhou Li, Andrew D. Bond, Kristoffer E. Johansson and Jacco Van de Streek

    DOI: 10.1107/S2053229614015356

  20. Ligand π-Radical Interaction with f-Shell Unpaired Electrons in Phthalocyaninato–Lanthanoid Single-Molecule Magnets: A Solution NMR Spectroscopic and DFT Study

    Chemistry - A European Journal

    Volume 21, Issue 41, October 5, 2015, Pages: 14421–14432, Marko Damjanović, Takaumi Morita, Prof. Keiichi Katoh, Prof. Masahiro Yamashita and Prof. Markus Enders

    Version of Record online : 13 AUG 2015, DOI: 10.1002/chem.201501944