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There are 10842 results for: content related to: Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone

  1. Computational study of the process of hydrogen bond breaking: The case of the formamide–formic acid complex

    Journal of Computational Chemistry

    Volume 27, Issue 14, 15 November 2006, Pages: 1641–1649, Luis F. Pacios

    Version of Record online : 9 AUG 2006, DOI: 10.1002/jcc.20475

  2. Glyoxal oligomers: A computational study

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 3057–3069, Mohammad Solimannejad, Shokofeh Massahi and Ibon Alkorta

    Version of Record online : 8 JUL 2010, DOI: 10.1002/qua.22652

  3. Computational study of the patterns of weaker intramolecular hydrogen bonds stabilizing acylphloroglucinols

    International Journal of Quantum Chemistry

    Volume 112, Issue 14, 15 July 2012, Pages: 2650–2658, Liliana Mammino and Mwadham M. Kabanda

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23280

  4. Strong and weak hydrogen bonds in the protein–ligand interface

    Proteins: Structure, Function, and Bioinformatics

    Volume 67, Issue 1, April 2007, Pages: 128–141, Sunil K. Panigrahi and Gautam R. Desiraju

    Version of Record online : 5 JAN 2007, DOI: 10.1002/prot.21253

  5. Characterization of the N[BOND]H···O[DOUBLE BOND]N and N[BOND]H···N[DOUBLE BOND]O H-bonds in nitrosamine dimers

    International Journal of Quantum Chemistry

    Volume 108, Issue 3, 2008, Pages: 462–471, H. Roohi and Y. Gholipour

    Version of Record online : 3 OCT 2007, DOI: 10.1002/qua.21512

  6. Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers

    Journal of Computational Chemistry

    Volume 32, Issue 14, 15 November 2011, Pages: 2996–3004, Milind M. Deshmukh, Libero J. Bartolotti and Shridhar R. Gadre

    Version of Record online : 25 JUL 2011, DOI: 10.1002/jcc.21881

  7. Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

    Journal of Computational Chemistry

    Volume 33, Issue 29, 5 November 2012, Pages: 2303–2309, M. V. Vener, A. N. Egorova, A. V. Churakov and V. G. Tsirelson

    Version of Record online : 12 JUL 2012, DOI: 10.1002/jcc.23062

  8. The effect of methyl group on the cooperativity between three types of hydrogen bond: O[BOND]H···O, C[BOND]H···O, and O[BOND]H···π

    International Journal of Quantum Chemistry

    Volume 108, Issue 3, 2008, Pages: 558–566, Qingzhong Li, Xiulin An, Feng Luan, Wenzou Li, Baoan Gong, Jianbo Cheng and Jiazhong Sun

    Version of Record online : 2 OCT 2007, DOI: 10.1002/qua.21531

  9. Frequent side chain methyl carbon-oxygen hydrogen bonding in proteins revealed by computational and stereochemical analysis of neutron structures

    Proteins: Structure, Function, and Bioinformatics

    Volume 83, Issue 3, March 2015, Pages: 403–410, Joseph D. Yesselman, Scott Horowitz, Charles L. Brooks III and Raymond C. Trievel

    Version of Record online : 21 JAN 2015, DOI: 10.1002/prot.24724

  10. Rapid evaluation of the binding energies in hydrogen-bonded amide–thymine and amide–uracil dimers in gas phase

    Journal of Computational Chemistry

    Volume 32, Issue 5, 15 April 2011, Pages: 953–966, Yang Li, Xiao-Nan Jiang and Chang-Sheng Wang

    Version of Record online : 14 OCT 2010, DOI: 10.1002/jcc.21680

  11. Variation of atomic charges on proton transfer in strong hydrogen bonds: The case of anionic and neutral imidazole–acetate complexes

    Journal of Computational Chemistry

    Volume 27, Issue 14, 15 November 2006, Pages: 1650–1661, Luis F. Pacios, Pedro C. Gómez and Oscar Gálvez

    Version of Record online : 9 AUG 2006, DOI: 10.1002/jcc.20476

  12. Investigation on the individual contributions of N[BOND]H···O[DOUBLE BOND]C and C[BOND]H···O[DOUBLE BOND]C interactions to the binding energies of β-sheet models

    Journal of Computational Chemistry

    Volume 31, Issue 5, 15 April 2010, Pages: 1036–1044, Chang-Sheng Wang and Chang-Liang Sun

    Version of Record online : 9 OCT 2009, DOI: 10.1002/jcc.21390

  13. Raman study of pressure-induced phase transitions in crystals of orthorhombic and monoclinic polymorphs of L-cysteine: dynamics of the side chain

    Journal of Raman Spectroscopy

    Volume 41, Issue 12, December 2010, Pages: 1748–1758, Vasily S. Minkov, Sergei V. Goryainov, Elena V. Boldyreva and Carl Henrik Görbitz

    Version of Record online : 19 FEB 2010, DOI: 10.1002/jrs.2624

  14. Blue-shifted H-bond in aromatic sulfines: An ab initio calculation

    International Journal of Quantum Chemistry

    Volume 107, Issue 7, 2007, Pages: 1559–1565, H. Roohi and B. Machiabadi

    Version of Record online : 17 JAN 2007, DOI: 10.1002/qua.21295

  15. A polarizable dipole–dipole interaction model for evaluation of the interaction energies for N[BOND]H···O[DOUBLE BOND]C and C[BOND]H···O[DOUBLE BOND]C hydrogen-bonded complexes

    Journal of Computational Chemistry

    Volume 35, Issue 6, 5 March 2014, Pages: 415–426, Shu-Shi Li, Cui-Ying Huang, Jiao-Jiao Hao and Chang-Sheng Wang

    Version of Record online : 30 OCT 2013, DOI: 10.1002/jcc.23473

  16. Estimation on the intramolecular 10-membered ring N[BOND]H···O[DOUBLE BOND]C hydrogen-bonding energies in glycine and alanine peptides

    Journal of Computational Chemistry

    Volume 30, Issue 8, June 2009, Pages: 1251–1260, Yan Zhang and Chang-Sheng Wang

    Version of Record online : 7 NOV 2008, DOI: 10.1002/jcc.21141

  17. Study of conformations and hydrogen bonds in the configurational isomers of pyrrole-2-carbaldehyde oxime by 1H, 13C and 15N NMR spectroscopy combined with MP2 and DFT calculations and NBO analysis

    Magnetic Resonance in Chemistry

    Volume 48, Issue 9, September 2010, Pages: 685–692, Andrei V. Afonin, Igor A. Ushakov, Dmitry V. Pavlov, Andrei V. Ivanov and Al'bina I. Mikhaleva

    Version of Record online : 12 JUL 2010, DOI: 10.1002/mrc.2650

  18. Rapid evaluation of the binding energies between peptide amide and DNA base

    Journal of Computational Chemistry

    Volume 32, Issue 13, October 2011, Pages: 2765–2773, Yang Li and Chang-Sheng Wang

    Version of Record online : 27 JUN 2011, DOI: 10.1002/jcc.21856

  19. GIAO, DFT, AIM and NBO analysis of the N[BOND]H···O intramolecular hydrogen-bond influence on the 1J(N,H) coupling constant in push–pull diaminoenones

    Magnetic Resonance in Chemistry

    Volume 48, Issue 9, September 2010, Pages: 661–670, Andrei V. Afonin, Igor A. Ushakov, Alexander V. Vashchenko, Evgeniy V. Kondrashov and Alexander Yu. Rulev

    Version of Record online : 26 JUL 2010, DOI: 10.1002/mrc.2643

  20. Interaction geometry involving planar groups in protein–protein interfaces

    Proteins: Structure, Function, and Bioinformatics

    Volume 67, Issue 1, April 2007, Pages: 84–97, Rudra Prasad Saha, Rajasri Bhattacharyya and Pinak Chakrabarti

    Version of Record online : 12 JAN 2007, DOI: 10.1002/prot.21244