S. Sitha

发表

Enhanced molecular first hyperpolarizability in s-triazine derivatives: Combined experimental and computational studies

V. Rao, Ch. Prabhakar, K. Bhanuprakash, 2014 .

Second-order nonlinear response in mono- and di-substituted triazine derivatives : A combined experimental and theoretical analysis

V. Rao, K. Bhanuprakash, K. Srinivas, 2006 .

NLO Activity in some non-conjugated 3D triazine derivatives: a non-centrosymmetric crystal through conformational flexibility

V. Rao, K. Ravikumar, K. Bhanuprakash, 2006 .

First hyperpolarizability of some nonconjugated donor–acceptor 3D molecules: noncentrosymmetric crystal through conformational flexibility

T. Radhakrishnan, S. P. Anthony, V. Rao, 2005 .

Breaking the chiral mirror of alanine with dipole moment and oriented electric field: Violations of parity degeneracy and a possible answer to nature’s homochirality

S. Sitha, 2021, Computational and Theoretical Chemistry.

Electrical rectification through cumulenic bridge: a computational study ☆

B. M. Choudary, K. Bhanuprakash, S. Sitha, 2005 .

Potential application of compliance constants in predicting the mass spectral fragmentation of metabolites.

P. Steenkamp, N. Madala, S. Sitha, 2015, Rapid communications in mass spectrometry : RCM.

Possible interstellar formation of phosphorus analogue of hydrazoic acid: A computational study on the reaction between HN and PN

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2016 .

Reaction between HN and SN: a possible channel for the interstellar formation of N2 and SH in the cold interstellar clouds.

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2015, Physical chemistry chemical physics : PCCP.

Some possible channels for the N 2 formation and their probable effects on the interstellar elemental nitrogen partitioning: A computational study

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2017 .

Linear allenic linkage for nonlinear optics: A computational study of the role of mutually orthogonal π-orbitals in controlling the charge transfer, hyperpolarizability and absorption properties in some donor–acceptor substituted allenes

V. Rao, K. Bhanuprakash, P. Raghunath, 2005 .

A quantum chemical calculation of the potential energy surface in the formation of HOSO2 from OH + SO2

S. Piketh, L. Jewell, S. Sitha, 2011 .

Potential energy surface of the cation–neutral hydroamination reaction: a computational study on the role of an ion–molecule complex in the reaction pathway

L. Jewell, S. Sitha, V. M. Miriyala, 2014 .

Non-catalytic hydroamination of alkenes: a computational study

L. Jewell, S. Sitha, 2010 .

Tautomerism of bis(2,4-benzyloxy)-6-(5H)-one-1,3,5-triazine: A combined crystallographic and quantum-chemical investigation

B. Sridhar, K. Ravikumar, K. Bhanuprakash, 2006 .

Neutral-Neutral Direct Hydroamination Reactions of Substituted Alkenes: A Computational Study on the Markovnikov Selection Rule

L. Jewell, S. Sitha, 2012 .

Role of aromatic π-bridge on electron transport property in a donor–bridge–acceptor system: A computational study on frontier molecular orbitals

K. Bhanuprakash, S. Sitha, 2006 .

Formation of Formamide from HCN + H2O: A Computational Study on the Roles of 2ND H2O as a Catalyst, as a Spectator and as a Reactant.

D. Sharma, S. Sitha, Nagasuneetha Darla, 2019, The journal of physical chemistry. A.

Roles of Various Bridges on Intramolecular Charge Transfers, Dipole Moments and First Hyperpolarizabilities of Donor-Bridge-Acceptor Types of Organic Chromophores: Theoretical Assessment using Two-State Model

D. Pant, S. Sitha, Nagasuneetha Darla, 2021, Computational and Theoretical Chemistry.

Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor.

Dennis G. Thomas, F. Tugizimana, R. Renslow, 2018, Journal of photochemistry and photobiology. B, Biology.

Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation

D. Pant, S. Sitha, Nagasuneetha Darla, 2021, Theoretical Chemistry Accounts.

Tetrel bonding in the realm of transition states favors silicon over Carbon: Role of water as a tetrel spectator in the formation of silaformamide

S. Sitha, 2021, Computational and Theoretical Chemistry.

Formation of a pre-reaction hydrogen-bonded complex and its significance in the potential energy surface of the OH + SO2→ HOSO2 reaction: A computational study

S. Sitha, V. M. Miriyala, Priya Bhasi, 2017 .

Expanding the applicability of electrostatic potentials to the realm of transition states.

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2016, Physical chemistry chemical physics : PCCP.

Reaction between NH3 (X ̌ 1A1) and CO (X 1Ʃ+): A Computational Insight into the Reaction Mechanism of Formamide (H2N-CHO) Formation.

S. Sitha, Nagasuneetha Darla, 2019, The journal of physical chemistry. A.

Reactivity of phosphorus mononitride and interstellar formation of molecules containing phospazo linkage: A computational study on the reaction between HSi (X2Π) and PN (X1Σ+)

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2017 .

A computational study on the formations of formamide analogues: Interesting chemistry by silicon analogues

D. Pant, S. Sitha, Nagasuneetha Darla, 2021, Computational and Theoretical Chemistry.

Possible interstellar formation of glycine from the reaction of CH2=NH, CO and H2O: catalysis by extra water molecules through the hydrogen relay transport.

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2016, Physical chemistry chemical physics : PCCP.

Hemiaminal route for the formation of interstellar glycine: a computational study

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2019, Journal of Molecular Modeling.

Role of large thermal fluctuations and magnesium ions in t-RNA selectivity of the ribosome

Steven Chu, Udayan Mohanty, S. Chu, 2011, Proceedings of the National Academy of Sciences.

Possible interstellar formation of glycine through a concerted mechanism: a computational study on the reaction of CH2[double bond, length as m-dash]NH, CO2 and H2.

S. Sitha, Priya Bhasi, Zanele P. Nhlabatsi, 2016, Physical chemistry chemical physics : PCCP.

Change of magnetic behaviour of nitrogenated carbon nanotubes on chlorination/oxidation

P. Papakonstantinou, S. Ray, S. Sitha, 2017 .

Enhanced optoelectronic properties with aromatic bridges: A computational study on N‐methyl pyridinium and phenolate types of push‐pull zwitterions

S. Sitha, Divya Pant, 2024, International Journal of Quantum Chemistry.

Roles of Bridges on Electronic, Linear and Nonlinear Optical Properties: A Computational Study on Zwitterions with N-Methyl Pyridinium and p-Dicyanomethanide Phenylene

S. Sitha, Divya Pant, 2023, Computational and Theoretical Chemistry.

Enhanced molecular first hyperpolarizabilities with Reichardt’s type of zwitterions: a computational study on roles of various monocyclic aromatic bridges

S. Sitha, Divya Pant, 2024, Journal of molecular modeling.

Not fully twisted, not fully planar, but intermediate torsions for ideal chromophore design: A computational study on p‐phenylene bridged pyridinium phenolate betaines

S. Sitha, 2024, International Journal of Quantum Chemistry.

Better performances of benzene‐based over thiophene‐based aromatic anionic donors: Computational studies on metameric conformational selectivity and hyperpolarizability of organic inner salts

S. Sitha, 2024, Journal of Physical Organic Chemistry.

Metameric influences on conformational selectivity for zwitterionic pyridinium cyclopentadienide and its aza analogues. Quantum mechanical studies on linear and nonlinear optoelectronic properties

S. Sitha, 2023, International Journal of Quantum Chemistry.

Metameric Brooker's versus Reichardt's zwitterions: Conformational metamorphosis on optoelectronic properties, using coupled‐perturbed and finite field theories

S. Sitha, Divya Pant, 2023, Journal of Physical Organic Chemistry.

Ortho-para interconversion of nuclear states of H2O through replica transition state: prospect of quantum entanglement at homodromic Bjerrum defect site

S. Sitha, 2023, Journal of Molecular Modeling.

Efficient Chromophore Design with PICT Coupled TICT: Computational Studies on Hyperpolarizabilities of Pyridinium Benzimidazolates

S. Sitha, 2024, ChemistrySelect.