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1

Biosynthesised silver and copper nanoformulation as foliar spray to control bird's eye spot disease in tea plantations

Mythili Gnanamangai, Balasubramanian, Ponmurugan, Ponnusamy, Jeeva, Sengottaiyan Eashwari, Manjukarunambika, Kolandasamy, Elango, Vishwanathan, Hemalatha, Kolandaivel, Kakati, Jyoti Prasad, Mohanraj,

Journal:

IET Nanobiotechnology

Year:

2017

Language:

english

File:

PDF, 9.42 MB

english, 2017

2

Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment

Boopathi, Subramanian, Poma, Adolfo B., Kolandaivel, Ponmalai

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2020

File:

PDF, 1.20 MB

2020

3

Vibrational Studies of Bis(thiourea) Cadmium Chloride and Tris(thiourea) Zinc Sulphate Semiorganic Non-linear Optical Crystals

S. Selvasekarapandian, K. Vivekanandan, P. Kolandaivel, T. K. Gundurao

Journal:

Crystal Research and Technology

Year:

1997

Language:

english

File:

PDF, 497 KB

english, 1997

4

The reaction path of PH5 → PH3 + H2 using an SCF study

P. Kolandaivel, R. Kumaresan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 443 KB

english, 1995

5

Hydrogen-bonding studies of amino acid side-chains with DNA base pairs

Deepa, P., Kolandaivel, P., Senthilkumar, K.

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 946 KB

english, 2011

6

A theoretical perspective of the nature of hydrogen-bond types – the atoms in molecules approach

Vijaya Pandiyan, B., Kolandaivel, P., Deepa, P.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 736 KB

english, 2014

7

Opto-electronic properties of low band gap fused-ring thieno[3,4-b]pyrazine analogues – A theoretical study

Saranya, G., Kolandaivel, P., Senthilkumar, K.

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 505 KB

english, 2013

8

The nature of hydrogen bonding in R 22 (8) crystal motifs – a computational exploration

Deepa, P., Vijay Solomon, R., Angeline Vedha, S., Kolandaivel, P., Venuvanalingam, P.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

9

Understanding the absorption and emission spectra of borondipyrromethene dye and its substituted analogues

Nithya, R., Kolandaivel, P., Senthilkumar, K.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

10

Comparative study of stability and transport of molecules through cyclic peptide nanotube and aquaporin: A molecular dynamics simulation approach.

Maroli, Nikhil, Kolandaivel, Ponmalai

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2019

Language:

english

File:

PDF, 2.92 MB

english, 2019

11

The potential role of procyanidin as a therapeutic agent against SARS-CoV-2: a text mining, molecular docking and molecular dynamics simulation approach

Maroli, Nikhil, Bhasuran, Balu, Natarajan, Jeyakumar, Kolandaivel, Ponmalai

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2020

File:

PDF, 4.34 MB

2020

12

Studies of chemical hardness and chemical potential on isomers and hardness profiles of hydrogen-bonded systems

S. Arulmozhiraja, P. Kolandaivel

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 332 KB

english, 1997

13

Study of chemical bonding in H2 and HF molecules: Wave function and density functional theory (DFT) parameters approach

P. Kolandaivel, N. Suba, K. Senthilkumar

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 229 KB

english, 2000

14

Studies of isomer stability using the maximum hardness principle (MHP)

N. Jayakumar, P. Kolandaivel

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 267 KB

english, 2000

15

Vibrational Studies of Gel Grown Ferroelectric RbHC4H4O6 and SrC4H4O6 4H2O Crystals

S. Selvasekarapandian, K. Vivekanandan, P. Kolandaivel

Journal:

Crystal Research and Technology

Year:

1999

Language:

english

File:

PDF, 75 KB

english, 1999

16

Studies of chemical hardness and Fukui function using the exact solution of the density functional theory

K. Senthilkumar, M. Ramaswamy, P. Kolandaivel

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 184 KB

english, 2001

17

ChemInform Abstract: Measures of Aromaticity

G. Narahari Sastry, P. Venuvanalingam, P. Kolandaivel

Journal:

Year:

2011

File:

PDF, 18 KB

2011

18

FT-IR and Raman Spectra of Ammonium Hydrogen Tartrate and Potassium Hydrogen Tartrate Crystals

Dr. P. Kolandaivel, Dr. S. Selvasekarapandian

Journal:

Crystal Research and Technology

Year:

1993

Language:

english

File:

PDF, 259 KB

english, 1993

19

Vibrational Studies of Magnesium Hydrogen Phosphate- and Barium Hydrogen Phosphate Crystals

P. Kolandaivel, R. Parthipan, Dr. S. Selvasekarapandian

Journal:

Crystal Research and Technology

Year:

1993

Language:

english

File:

PDF, 306 KB

english, 1993

20

Hybridization effect on chemical potential and hardness — a quantum chemical study

P. Kolandaivel, S. Arulmozhiraja, R. Bhuvaneswari

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 294 KB

english, 1996

21

Structure and potential energy surface studies on 310 helices of hen egg white lysozyme and Phaseolus vulgaris arcelin-1 proteins

P. Kolandaivel, P. Selvarengan, K.V. Gunavathy

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2006

Language:

english

File:

PDF, 719 KB

english, 2006

22

Conformational study of palindromic tripeptides (GPG, IPI and KPK) in HIV-1 protease—A density functional theory study

A. Abiram, P. Kolandaivel

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2007

Language:

english

File:

PDF, 1.59 MB

english, 2007

23

Ultrasonic and computational study of intermolecular association through hydrogen bonding in aqueous solutions of d-mannitol

M. Sethu Raman, V. Ponnuswamy, P. Kolandaivel, K. Perumal

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 539 KB

english, 2007

24

Ultrasonic and DFT study of intermolecular association through hydrogen bonding in aqueous solutions of d(−)-arabinose

M. Sethu Raman, V. Ponnuswamy, P. Kolandaivel, K. Perumal

Journal:

Journal of Molecular Liquids

Year:

2010

Language:

english

File:

PDF, 1.08 MB

english, 2010

25

Study of proper and improper hydrogen bonding using Bader's atoms in molecules (AIM) theory and NBO analysis

Ponmalai Kolandaivel, V. Nirmala

Journal:

Journal of Molecular Structure

Year:

2004

Language:

english

File:

PDF, 102 KB

english, 2004

26

Red-shifted and improper blue-shifted hydrogen bonds in dimethyl ether (DME)n (n=1–4) and hydrated (DME)n (n=1–4) clusters. A theoretical study

S. Vijayakumar, P. Kolandaivel

Journal:

Journal of Molecular Structure

Year:

2005

Language:

english

File:

PDF, 301 KB

english, 2005

27

Microwave spectrum, barriers to internal rotation, molecular structure, and theoretical calculation of (E)- and (Z)-acetaldehyde oxime, CH3CHNOH

K. Hosoi, H. Izawa, M. Kida, Y. Suzuki, K. Takahashi, M. Sakuma, M. Matsumoto, A. Mizoguchi, N. Kuze, T. Sakaizumi, Ponmalai G. Kolandaivel, O. Ohashi

Journal:

Journal of Molecular Structure

Year:

2005

Language:

english

File:

PDF, 163 KB

english, 2005

28

Molecular interaction study of formohydroxamic acid (FHA) with water

L. Senthilkumar, P. Kolandaivel

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 260 KB

english, 2006

29

Study of nonplanarity of peptide bond using theoretical calculations

P. Selvarengan, P. Kolandaivel

Journal:

Bioorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

30

Interactions of anticancer drugs with usual and mismatch base pairs — Density functional theory studies

P. Deepa, P. Kolandaivel, K. Senthilkumar

Journal:

Biophysical Chemistry

Year:

2008

Language:

english

File:

PDF, 549 KB

english, 2008

31

Molecular dynamics and quantum chemical studies on incremental solvation of glycine

Balasubramaniam Yogeswari, Ramasamy Kanakaraju, Angamuthu Abiram, Ponmalai Kolandaivel

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

32

Theoretical investigation on intramolecular electron transfer in polypeptides

N. Santhanamoorthi, P. Kolandaivel, K. Senthilkumar

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 663 KB

english, 2007

33

Effect of conformational degrees of freedom on the charge transfer in model tripeptide

N. Santhanamoorthi, P. Kolandaivel, K. Senthilkumar

Journal:

Journal of Molecular Graphics and Modelling

Year:

2009

Language:

english

File:

PDF, 1.30 MB

english, 2009

34

Ultrasonic and DFT study of intermolecular association through hydrogen bonding in aqueous solutions of glycerol

M. Sethu Raman, V. Ponnuswamy, P. Kolandaivel, K. Perumal

Journal:

Journal of Molecular Liquids

Year:

2008

Language:

english

File:

PDF, 856 KB

english, 2008

35

Interaction of hydrogen halides and water molecules with the isomers of C20 fullerene – A theoretical study

G. Praveena, P. Kolandaivel

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 497 KB

english, 2007

36

First and second coordination spheres in 8-azaxanthinato salts of divalent metal aquacomplexes – Ab initio and DFT study

P. Deepa, P. Kolandaivel, K. Senthilkumar

Journal:

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

37

Ab initio and DFT studies on structure and stability of nitroso and nitro substituted furan molecules

K Anandan, P Kolandaivel, R Kumaresan, B.G Gowenlock

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 211 KB

english, 2003

38

Potential energy surface study on glycine, alanine and their zwitterionic forms

P. Selvarengan, P. Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 544 KB

english, 2004

39

Quantum chemical studies on structure, conformation and isomerization of nitroso, nitro substituted benzene and 1,3-cyclopentadiene

K. Anandan, P. Kolandaivel, R. Kumaresan, B.G. Gowenlock

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 278 KB

english, 2004

40

Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases

K. Anandan, P. Kolandaivel, R. Kumaresan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 208 KB

english, 2004

41

Molecular interaction of H2 and H2O molecules with the boron nitride (BN)n=3–5 clusters: A theoretical study

V. Nirmala, P. Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 359 KB

english, 2006

42

Effect of substitution of electron-donating and -withdrawing groups on the stability of flavin–diaminepyridine complexes—a density functional theory study

K. Senthilkumar, M. Sethu Raman, P. Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 115 KB

english, 2006

43

Study of static dipole polarizabilities, dipole moments, and chemical hardness for linear CH3–(CC)n–X (X=H, F, Cl, Br, and NO2 and n=1–4) molecules

S. Vijayakumar, P. Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 305 KB

english, 2006

44

Structure and electronic properties of armchair boron nitride nanotubes

V. Nirmala, P. Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 572 KB

english, 2007

45

Post Hartree–Fock and density functional theory studies on structure and conformational stability of nitrosoethylene and substituted compounds of nitrosoethylene

K Senthilkumar, P Kolandaivel

Journal:

Computers & Chemistry

Year:

2002

Language:

english

File:

PDF, 183 KB

english, 2002

46

Structure, conformation and NMR studies on 1,2-dioxane and halogen substituted 1,2-dioxane molecules

K. Senthilkumar, P. Kolandaivel

Journal:

Computational Biology and Chemistry

Year:

2003

Language:

english

File:

PDF, 309 KB

english, 2003

47

Origin of the cis effect—nonbonded intramolecular interactions: quantum chemical studies on 1,2-dihaloethylene molecules

R Kanakaraju, K Senthilkumar, P Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

48

Studies of solvent effects on conformers of glycine molecule

P. Selvarengan, P. Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

49

Ab initio and DFT studies on structure and stability of dimethylhalogenoethene molecules

R Kanakaraju, P Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

50

Post Hartree–Fock and density functional theory studies on tautomerism of 6-thioxanthine in gas phase and in solution

L Senthilkumar, P Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 156 KB

english, 2003