1. Varadwaj A, Varadwaj, PR*, Jin BY (2015). Fluorines in tetrafluoromethane as halogen bond donors: revisiting address the nature of fluorine’s σ-hole (International Journal of Quantum Chemistry, 115, 453- 470, Cover article, IF: 1.306).

 

2. Varadwaj, PR*, Varadwaj A, Jin, BY (2015). Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving-Williams thermodynamical series (Physical Chemistry Chemical Physics (Communication) 17, 805–811, IF:4.198).

 

3. Varadwaj, PR*, Varadwaj A, Jin BY (2014). Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole (Physical Chemistry Chemical Physics 16, 19573–19589, IF: 4.198).

 

4. Varadwaj, PR*, Varadwaj A, Jin BY (2014). Significant evidence of C···O and C···C long-range contacts in

several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon- and dicarbon-bonds! (Physical Chemistry Chemical Physics 16, 17238–17252, emerged from my own project, IF: 4.198).

 

5. Varadwaj A, Varadwaj, PR* (2012). Can a single H2O molecule be completely isolated within the sub-nano space inside the fullerene C60 cage? A Quantum chemical prospective (Chemistry - A European Journal 18, 15345–15360, IF: 5.925).

 

6. Varadwaj, PR*, Varadwaj, A, Peslherbe, GH (2012). An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides (Journal of Computational Chemistry 33, 2073–82, Cover article, IF: 4.583).

 

7. Varadwaj, PR*, Varadwaj, A, Peslherbe, GH, Marques, HM (2011). Conformational analysis of 18-azacrown-6 and its bonding with late first transition series divalent metals: Insights from DFT-, NPA-, and QTAIM-based studies (Journal of Physical Chemistry A 115, 13180–13190. Invited article: Richard F. W. Bader Festschrift, IF: 2.946).

 

8. Varadwaj, PR, Fujimori, R, Kawaguchi, K (2011). High-resolution Fourier transform infrared absorption

spectroscopic study of the υ6 band of c-C3H2 (Journal of Physical Chemistry A 115, 8458–8463, IF: 2.946).

 

9. Varadwaj, PR; Cukrowski, I, Perry, CB, Marques, HM (2011). A density functional theory and quantum theory of atoms-in-molecules analysis of the stability of Ni (II) complexes of some amino alcohol ligands. (Journal of Physical Chemistry A 115, 6629–6640, IF: 2.946).

 

10. Varadwaj, PR*, Varadwaj, A, Marques, HM (2011). DFT-B3LYP, NPA-, and QTAIM-based study of the

physical properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) complexes (Journal of Physical

Chemistry A 115, 5592–5601, IF: 2.946).

 

11. Varadwaj, PR*, Marques, HM (2010). The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: Computational studies of their structure, energetics and the topological properties of the electron density (Theoretical Chemistry Accounts 127, 711–725, IF:2.162).

 

12. Reisinger, SA, de Sousa, AS, Fernandes, MA, Perry, CB, Varadwaj, PR, Marques, HM (2010). Crystallographic and computational investigation of nitrate salts of nickel(II) ethylenediamine complexes (Inorganic Chemistry Communications 13, 584–588, IF: 2.062).

 

13. Varadwaj, PR*, Marques, HM (2010). Physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density (Physical Chemistry Chemical Physics 12, 2126–2138, IF: 4.198).

 

14. Varadwaj, PR* (2010). Hydrogen bonding interactions in PN•••HX complexes: DFT and ab initio studies of structure, properties and topology (Journal of Molecular Modeling 16, 965–974, IF: 2.022).

 

15. Sousa, ASD, Reisinger, SA, Fernandes, MA, Perry, CB, Varadwaj, PR, Marques, HM (2009). The structure of

N,N′-bis(2-hydroxyethyl)ethane-1,2-diamine and its complexes with Zn(II) and Cd(II) (Dalton Transactions,

10208–10218, IF: 4.097).

 

16. Varadwaj, PR, Cukrowski, I, Marques, HM (2009). DFT RX3LYP and RPBEPBE studies on the structural,

electronic, and vibrational properties of some amino-alcohol ligands (Journal of Molecular Structure:

THEOCHEM 915, 20–32, IF: 1.368).

 

17. Varadwaj, PR, Jaman, AI. (2009). Millimeterwave spectrum of DC discharge produced ICN in excited vibrational states (Indian Journal of Physics 83, 1323–1331, emerged from my own innovation, IF: 1.785).

 

18. Varadwaj, PR, Cukrowski, I, Marques, HM (2009). Low-spin complexes of Ni2+ with six NH3 and H2O ligands: A DFT-RX3LYP study (Journal of Molecular Structure: THEOCHEM 902, 21–32, IF: 1.368).

 

19. Varadwaj, PR, Cukrowski, I, Marques, HM (2008). DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)6-n]2+ complexes (Journal of Physical Chemistry A 112, 10657–10666, IF: 2.946).

 

20. Husain, MM, Tandon, HC, Varadwaj, PR (2008). Singlet and doublet states UV-vis spectrum and electronic properties of 3-methylchrysene and 4-methylchrysene in glass matrix (Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 69, 693–700, IF: 2.129).

 

21. Varadwaj, PR* (2007). Quantum chemical investigation of linear hydrogen bonding in ONCCN…HX (X = F, Cl, Br) dimers (International Journal of Quantum Chemistry 107, 1194–1204, IF: 1.306).

 

22. Varadwaj, PR* (2006). Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN (Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 65, 874–881, IF: 2.129).

 

23. Varadwaj, PR, Jaman, AI. (2006). Millimeter-wave spectrum of 2,3-difluorobenzonitrile and ab initio DFT

calculations (Journal of Molecular Spectroscopy 239, 216-220, IF: 1.529).

 

24. Varadwaj, PR, Jaman, AI, Kisiel, Z, Pszczółkowski, L (2006). Assignment and analysis of the rotational spectrum of 3-chlorobenzonitrile (Journal of Molecular Spectroscopy 239, 88–93, IF: 1.529).

 

25. Varadwaj, PR*, Husain, MM (2006). Molecular electronic properties and vibrational characteristics of

PCCN...HX/DX (X = F, Cl, Br) inter-molecular complexes (Chemical Physics Letters 424, 227–232, IF: 2.337).

 

26. Varadwaj, PR, Jaman, AI (2006). Centrifugal distortion analysis of the millimeter-wave spectrum of 2-

fluorobenzonitrile and ab initio DFT calculations (Journal of Molecular Spectroscopy 236, 70–74, IF: 1.529).

 

27. Varadwaj, PR, Bangal, PR, Jaman, AI (2006). Millimeter-wave spectrum of ClCN observed in a DC glow

discharge and ab initio calculations (Journal of Molecular Structure 780-781, 17–21, IF: 1.611).

 

28. Varadwaj, PR, Bangal, PR (2005). An ab initio (RHF) and DFT-B3LYP level spectroscopic studies of BrCCCN and the analysis of atomic polar tensors (Journal of Molecular Structure: THEOCHEM 730, 23–32, IF: 1.386).

 

29. Varadwaj, PR, Jaman, AI (2004). Millimeter-wave spectrum of BrCN produced by dc discharge (Journal of

Molecular Spectroscopy 227, 23–27, IF: 1.529).