Chemical Concepts from Theory and Computation

Articles (26 in this collection)

1. Trends of chemical ordering in Pt-based nanoalloys

   Authors

   • Alexis Front
   • Christine Mottet

   • Content type: Regular Article
   • Published: 27 December 2021

   • Article: 2

   

2. Bond orders in metalloporphyrins

   Authors

   • Marcel Swart

   • Content type: Regular Article
   • Published: 19 September 2020

   • Article: 160

   

3. On the chemical potential of the hydrogen atom

   Authors

   • P. Fuentealba
   • C. Cárdenas

   • Content type: Regular Article
   • Published: 08 June 2020

   • Article: 106

4. On fractional charge in molecules and materials

   Authors

   • Haibin Su

   • Content type: Regular Article
   • Published: 17 April 2020

   • Article: 84

   

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

   Authors (first, second and last of 6)

   • Ruili Shi
   • Zhi Zhao
   • Jijun Zhao

   • Content type: Regular Article
   • Published: 17 March 2020

   • Article: 66

   

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

   Authors (first, second and last of 5)

   • Dong-Xia Zhao
   • Jian Zhao
   • Zhong-Zhi Yang

   • Content type: Regular Article
   • Published: 09 March 2020

   • Article: 61

   

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

   Authors

   • László von Szentpály

   • Content type: Regular Article
   • Open Access
   • Published: 24 February 2020

   • Article: 54

   

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

   Authors

   • Andrés Cedillo
   • Sonata Kvedaravičiūtė
   • Kęstutis Aidas

   • Content type: Regular Article
   • Published: 18 February 2020

   • Article: 52

   

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

   Authors (first, second and last of 7)

   • Chenguang Luo
   • Lin Lu
   • Ming Lei

   • Content type: Regular Article
   • Published: 06 February 2020

   • Article: 43

   

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

    Authors (first, second and last of 10)

    • Osvaldo Yañez
    • Diego Inostroza
    • William Tiznado

    • Content type: Regular Article
    • Published: 06 February 2020

    • Article: 41

    

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

    Authors (first, second and last of 5)

    • Marco Franco-Pérez
    • Carlos A. Polanco-Ramírez
    • Alberto Vela

    • Content type: Regular Article
    • Published: 06 February 2020

    • Article: 44

    

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

    Authors (first, second and last of 4)

    • Zhongshuai Liang
    • Hailong Wang
    • Xueye Wang

    • Content type: Regular Article
    • Published: 31 January 2020

    • Article: 39

    

13. Conceptual density functional theory: status, prospects, issues

    Authors (first, second and last of 10)

    • Paul Geerlings
    • Eduardo Chamorro
    • Paul Ayers

    • Content type: Regular Article
    • Published: 31 January 2020

    • Article: 36

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

    Authors (first, second and last of 6)

    • Ekaterina V. Bartashevich
    • Yury V. Matveychuk
    • Vladimir G. Tsirelson

    • Content type: Regular Article
    • Published: 14 January 2020

    • Article: 26

    

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

    Authors

    • Tian Lu
    • Qinxue Chen

    • Content type: Regular Article
    • Published: 14 January 2020

    • Article: 25

    

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

    Authors

    • Mingjie Liu
    • Yihan Shao
    • Qin Wu

    • Content type: Regular Article
    • Published: 10 January 2020

    • Article: 24

    

17. Adaptive aromaticity in ruthenacycles

    Authors (first, second and last of 4)

    • Dandan Chen
    • Rulin Qiu
    • Jun Zhu

    • Content type: Regular Article
    • Published: 08 January 2020

    • Article: 21

    

18. Engineering the excited state of graphitic carbon nitride nanostructures by covalently bonding with graphene quantum dots

    Authors

    • Shunwei Chen
    • Naeem Ullah
    • Ruiqin Zhang

    • Content type: Regular Article
    • Published: 08 January 2020

    • Article: 20

    

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

    Authors

    • Mitradip Das
    • Alok Samanta
    • Swapan K. Ghosh

    • Content type: Regular Article
    • Published: 08 January 2020

    • Article: 22

    

20. Modular bonding picture for aromatic borometallic molecular wheels

    Authors

    • Fu Kit Sheong
    • Jing-Xuan Zhang
    • Zhenyang Lin

    • Content type: Regular Article
    • Published: 24 December 2019

    • Article: 14

    

21. Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au)

    Authors

    • Ranita Pal
    • Gourhari Jana
    • Pratim Kumar Chattaraj

    • Content type: Regular Article
    • Published: 24 December 2019

    • Article: 15

    

22. A valence bond perspective of the reaction force formalism

    Authors (first, second and last of 5)

    • Luis Rincon
    • F. Javier Torres
    • Vladimir Rodriguez

    • Content type: Regular Article
    • Published: 23 December 2019

    • Article: 13

    

23. Relaxation of Kohn–Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en]₂ Zn complexes

    Authors (first, second and last of 6)

    • Walid Lamine
    • Salima Boughdiri
    • Henry Chermette

    • Content type: Regular Article
    • Published: 28 November 2019

    • Article: 7

    

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

    Authors (first, second and last of 4)

    • Bin Wang
    • Chunying Rong
    • Shubin Liu

    • Content type: Regular Article
    • Published: 20 November 2019

    • Article: 124

    

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

    Authors (first, second and last of 4)

    • Rituparna Bhattacharjee
    • Kanupriya Verma
    • Tonglei Li

    • Content type: Regular Article
    • Published: 09 October 2019

    • Article: 121

    

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

    Authors (first, second and last of 5)

    • Congjie Zhang
    • Zhimin Wang
    • Yirong Mo

    • Content type: Regular Article
    • Published: 24 August 2019

    • Article: 106