Chemical Concepts from Theory and Computation

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this topical collection (26 articles)

previous disabled Page of 2

  1. No Access

    Regular Article

    Bond orders in metalloporphyrins

    Marcel Swart Article:160

  2. No Access

    Regular Article

    A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

    Bin Wang, Chunying Rong, Pratim K. Chattaraj, Shubin Liu Article:124

  3. No Access

    Regular Article

    Locality and strength of intermolecular interactions in organic crystals: using conceptual density functional theory (CDFT) to characterize a highly polymorphic system

    Rituparna Bhattacharjee, Kanupriya Verma, Mingtao Zhang… Article:121

  4. No Access

    Regular Article

    On the chemical potential of the hydrogen atom

    P. Fuentealba, C. Cárdenas Article:106

  5. No Access

    Regular Article

    Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study

    Congjie Zhang, Zhimin Wang, Jinshuai Song, Chunsen Li… Article:106

  6. No Access

    Regular Article

    On fractional charge in molecules and materials

    Haibin Su Article:84

  7. No Access

    Regular Article

    Structures and vertical detachment energies of water cluster anions (H2O) n − with n = 6–11

    Ruili Shi, Zhi Zhao, Xiaoqing Liang, Yan Su, Linwei Sai… Article:66

  8. No Access

    Regular Article

    Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method

    Dong-Xia Zhao, Jian Zhao, Xiao-Nan Liu, Jia-Ying Li… Article:61

  9. Regular Article

    Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization

    László von Szentpály Article:54
    Download PDF (1128KB) View Article

  10. No Access

    Regular Article

    Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution

    Andrés Cedillo, Sonata Kvedaravičiūtė, Kęstutis Aidas Article:52

  11. No Access

    Regular Article

    Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach

    Marco Franco-Pérez, Carlos A. Polanco-Ramírez… Article:44

  12. No Access

    Regular Article

    Transition-metal-free polycyclic indoline formation via a free radical pathway: a computational mechanistic study

    Chenguang Luo, Lin Lu, Lin Zhang, Zuoyin Yang, Min Pu… Article:43

  13. No Access

    Regular Article

    Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11−

    Osvaldo Yañez, Diego Inostroza, Brandon Usuga-Acevedo… Article:41

  14. No Access

    Regular Article

    Theoretical investigation on rotaxanes containing a pyridyl-acyl hydrazone moiety: chemical Z → E and photochemical E → Z isomerizations

    Zhongshuai Liang, Hailong Wang, Xin Zheng, Xueye Wang Article:39

  15. No Access

    Regular Article

    Conceptual density functional theory: status, prospects, issues

    Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj… Article:36

  16. No Access

    Regular Article

    The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

    Ekaterina V. Bartashevich, Yury V. Matveychuk… Article:26

  17. No Access

    Regular Article

    A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure

    Tian Lu, Qinxue Chen Article:25

  18. No Access

    Regular Article

    Charge reduction in ions in the ionic liquid 1-ethy-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide on the Au(111) surface

    Mingjie Liu, Yihan Shao, Qin Wu Article:24

  19. No Access

    Regular Article

    Concept of reaction coordinate for dynamics of optically controlled non-equilibrium processes in condensed phase

    Mitradip Das, Alok Samanta, Swapan K. Ghosh Article:22

  20. No Access

    Regular Article

    Adaptive aromaticity in ruthenacycles

    Dandan Chen, Rulin Qiu, Shicheng Dong, Jun Zhu Article:21
previous disabled Page of 2