Search Results

There are 34670 results for: content related to: Structures, energetics, and isomerism of [Be,C,O,S]: Stability of triply bonded sulfur

  1. Modulation of hydrogen bonding upon ion binding: Insights into cooperativity

    International Journal of Quantum Chemistry

    Volume 114, Issue 2, 15 January 2014, Pages: 145–153, A. Subha Mahadevi and G. Narahari Sastry

    Version of Record online : 10 AUG 2013, DOI: 10.1002/qua.24529

  2. Theoretical investigation of geometry and stability of small lithium-iodide LinI (n = 2–6) clusters

    International Journal of Quantum Chemistry

    Volume 114, Issue 3, 5 February 2014, Pages: 192–208, Milan Z. Milovanović and Stanka V. Jerosimić

    Version of Record online : 16 SEP 2013, DOI: 10.1002/qua.24542

  3. Performance of numerical atom-centered basis sets in the ground-state correlated calculations of noncovalent interactions: Water and methane dimer cases

    International Journal of Quantum Chemistry

    Volume 113, Issue 15, 5 August 13, Pages: 1899–1918, Maxim Zakharov

    Version of Record online : 17 FEB 2013, DOI: 10.1002/qua.24407

  4. Electron attachment to DNA and RNA nucleobases: An EOMCC investigation

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 753–764, Achintya Kumar Dutta, Turbasu Sengupta, Nayana Vaval and Sourav Pal

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24892

  5. What are the spectroscopic properties of HFC-32? Answers from DFT

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1472–1485, Nicola Tasinato

    Version of Record online : 28 MAY 2014, DOI: 10.1002/qua.24716

  6. You have free access to this content
    TD-DFT benchmarks: A review

    International Journal of Quantum Chemistry

    Volume 113, Issue 17, September 5, 2013, Pages: 2019–2039, Adèle D. Laurent and Denis Jacquemin

    Version of Record online : 9 APR 2013, DOI: 10.1002/qua.24438

  7. Molecule-adapted basis sets optimized with a quantum Monte Carlo method

    International Journal of Quantum Chemistry

    Volume 115, Issue 2, January 15, 2015, Pages: 77–83, Priscilla Mendes Arruda, Antônio Canal Neto, Mauro Cesar Martins Campos, Henrique Raulino Coelho da Cruz and Fábio Alves dos Santos

    Version of Record online : 26 AUG 2014, DOI: 10.1002/qua.24752

  8. Mind the correct basis set: A case study for predicting gas phase acidities of small compounds using calculations from first principles

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 42–49, Nina Tymińska, Marta Włoch and A. Timothy Royappa

    Version of Record online : 23 SEP 2014, DOI: 10.1002/qua.24792

  9. You have free access to this content
    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  10. Massively parallel MP2-F12 calculations on the K computer

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 333–341, Yu-ya Ohnishi, Kazuya Ishimura and Seiichiro Ten-no

    Version of Record online : 17 NOV 2014, DOI: 10.1002/qua.24819

  11. Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets

    International Journal of Quantum Chemistry

    Volume 114, Issue 11, 5 June 2014, Pages: 689–695, Vladimir Rossikhin, Eugene Voronkov, Sergiy Okovytyy, Tetiana Sergeieva, Karina Kapusta and Jerzy Leszczynski

    Version of Record online : 6 FEB 2014, DOI: 10.1002/qua.24617

  12. Ab initio study of the π–π interactions between CO2 and benzene, pyridine, and pyrrole

    International Journal of Quantum Chemistry

    Volume 113, Issue 20, 15 October 13, Pages: 2261–2266, Long Chen, Fenglei Cao and Huai Sun

    Version of Record online : 24 MAY 2013, DOI: 10.1002/qua.24444

  13. You have full text access to this OnlineOpen article
    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

  14. You have free access to this content
    The validities of centrifugal sudden approximations in chemical reaction dynamics

    International Journal of Quantum Chemistry

    Volume 115, Issue 13, July 5, 2015, Pages: 803–816, Tianshu Chu, Dongyue Liang, Jinmei Xu and Shunle Dong

    Version of Record online : 6 APR 2015, DOI: 10.1002/qua.24913

  15. On the van der Waals interactions and the stability of polypeptide chains in helical conformations

    International Journal of Quantum Chemistry

    Volume 115, Issue 22, November 15, 2015, Pages: 1613–1620, Jorge Nochebuena, Ana Ramírez and Joel Ireta

    Version of Record online : 19 AUG 2015, DOI: 10.1002/qua.24993

  16. You have free access to this content
    Improving approximate determination of the noninteracting electronic kinetic energy density from electron density

    International Journal of Quantum Chemistry

    Volume 116, Issue 3, February 5, 2016, Pages: 237–246, Andrey A. Astakhov, Adam I. Stash and Vladimir G. Tsirelson

    Version of Record online : 16 JUN 2015, DOI: 10.1002/qua.24957

  17. Optimal cloud use of quartic force fields: The first purely commercial cloud computing based study for rovibrational analysis of SiCH

    International Journal of Quantum Chemistry

    Volume 115, Issue 23, December 5, 2015, Pages: 1650–1657, Ryan C. Fortenberry and Russell Thackston

    Version of Record online : 27 AUG 2015, DOI: 10.1002/qua.24997

  18. A DFT study of reactions of methyldiazonium ion with DNA/RNA nucleosides: Investigating effect of sugar moiety on methylation pattern of bases

    International Journal of Quantum Chemistry

    Volume 114, Issue 24, December 15, 2014, Pages: 1637–1644, Kanika Bhattacharjee and Pradeep Kumar Shukla

    Version of Record online : 8 JUL 2014, DOI: 10.1002/qua.24733

  19. You have free access to this content
    Tensor product methods and entanglement optimization for ab initio quantum chemistry

    International Journal of Quantum Chemistry

    Volume 115, Issue 19, October 5, 2015, Pages: 1342–1391, Szilárd Szalay, Max Pfeffer, Valentin Murg, Gergely Barcza, Frank Verstraete, Reinhold Schneider and Örs Legeza

    Version of Record online : 25 MAY 2015, DOI: 10.1002/qua.24898

  20. Intermolecular interactions in uracil–nitrous acid complexes: structures, binding energy, topological properties, and nuclear magnetic resonance study

    International Journal of Quantum Chemistry

    Volume 113, Issue 21, 5 November 2013, Pages: 2361–2371, Batoul Makiabadi, Mohammad Zakarianejad, Sotoodeh Bagheri, Hamid Reza Masoodi and Raziyeh Sadaat Aghaie

    Version of Record online : 13 MAY 2013, DOI: 10.1002/qua.24461