K. Bhanuprakash

发表

Bis(μ-iodo)bis((−)-sparteine)dicopper(I): versatile catalyst for direct N-arylation of diverse nitrogen heterocycles with haloarenes

G. Krishna, H. Maheswaran, K. L. Prasanth, 2008 .

Toward Designing Efficient Multifunctional Bipolar Molecules: DFT Study of Hole and Electron Mobilities of 1,3,4-Oxadiazole Derivatives

V. Anusha, B. Priyanka, K. Bhanuprakash, 2015 .

Structure and bonding differences in C3N4 and Si3N4 isomers – A comparative study of [Si3,N4] and [C3,N4] potential energy surfaces using DFT and MP2 methodologies

A. Puyad, G. K. Chaitanya, K. Bhanuprakash, 2007 .

Stepwise co-sensitization as a useful tool for enhancement of power conversion efficiency of dye-sensitized solar cells: The case of an unsymmetrical porphyrin dyad and a metal-free organic dye

K. S. Gupta, S. Singh, A. Coutsolelos, 2014 .

Fluorenylethynylpyrene derivatives with strong two-photon absorption: influence of substituents on optical properties

J. Perry, N. Makarov, V. Rao, 2015 .

Cyclometalated iridium(III) complexes containing hydroxide/chloride ligands: isolation of heterobridged dinuclear iridium(III) compounds containing μ-OH and μ-pyrazole ligands.

V. Chandrasekhar, K. Bhanuprakash, Bani Mahanti, 2012, Inorganic chemistry.

Cyclometalated Ir(III) complexes containing N-aryl picolinamide ancillary ligands

N. N. Nair, V. Chandrasekhar, K. Bhanuprakash, 2011 .

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 .

Panchromatic Ru (II) Dipyrrins as NCS Free Sensitizers Showing Highest Efficiency for DSSCs

S. Singh, T. Swetha, K. Bhanuprakash, 2015 .

Synthesis and antibacterial activity of various substituted s-triazines.

U. Murthy, V. Rao, K. Bhanuprakash, 2006, European journal of medicinal chemistry.

Theoretical study on the potential energy surface of [HNCS2]☆

R. Srinivas, K. Bhanuprakash, P. Raghunath, 2005 .

Stability of the tin analogues of isocyanic acid, [HNSnO], and its isomers: a computational study

Sutapa Ghosh, R. Srinivas, K. Bhanuprakash, 2005 .

Photophysical, electrochemical and photovoltaic properties of dye sensitized solar cells using a series of pyridyl functionalized porphyrin dyes

G. Sharma, S. Singh, D. Daphnomili, 2012 .

Funnel shaped molecules containing benzo/pyrido[1,2,5]thiadiazole functionalities as peripheral acceptors for organic photovoltaic applications

Sheshanath V. Bhosale, N. Babu, Akhil Gupta, 2016 .

White Organic Light‐Emitting Diodes Based on Quench‐Resistant Fluorescent Organophosphorus Dopants

M. Hissler, R. Réau, D. Tondelier, 2012 .

Role of acceptor strength on OFET properties of small molecular organic semiconducting materials with D-A-D architecture

K. Krishnamoorthy, V. Rao, K. Bhanuprakash, 2016 .

Enantiomeric differentiation of β-amino alcohols under electrospray ionization mass spectrometric conditions.

S. Prabhakar, Ramesh Kumar Chitumalla, M. Vairamani, 2014, Journal of mass spectrometry : JMS.

Electrical rectification through cumulenic bridge: a computational study ☆

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

Electronic properties of anthracene derivatives for blue light emitting electroluminescent layers in organic light emitting diodes: a density functional theory study.

C. Gouri, V. Rao, K. Bhanuprakash, 2006, The journal of physical chemistry. A.

Differentiation of isomeric para- and meta-substituted 2,5-diphenyl-1,3,4-oxadiazole derivatives of anthracene by electrospray ionization tandem mass spectrometry.

R. Srinivas, K. Bhanuprakash, A. Ramesh Babu, 2017, Rapid communications in mass spectrometry : RCM.

Chemical structure dependent electron transport in 9,10-bis(2-phenyl-1,3,4-oxadiazole) derivatives of anthracene

M. N. Kamalasanan, R. Srivastava, P. Tyagi, 2014 .

Charge transfer or biradicaloid character: assessing TD-DFT and SAC-CI for squarylium dye derivatives

A. Puyad, K. Bhanuprakash, G. KrishnaChaitanya, 2015 .

DFT studies of squarylium and core‐substituted squarylium dye derivatives: understanding the causes of the additional shorter wavelength absorption in the latter

A. Puyad, G. K. Chaitanya, K. Bhanuprakash, 2013 .

New ruthenium complexes (Ru[3+2+1]) bearing π-extended 4-methylstyryl terpyridine and unsymmetrical bipyridine ligands for DSSC applications

Liyuan Han, A. Islam, S. Singh, 2015 .

Interplay of Photoabsorption, Electronic Structure, and Recombination Rate of Charge Carriers on Visible Light Driven Photocatalytic Activity of Cu‐ and N‐Doped Ba3V2O8

M. Vithal, K. Bhanuprakash, G. Ravi, 2014 .

High-level computational studies of Rhodizonate derivatives: Molecules absorbing in near infrared region due to larger C–C–C angle of the oxyallyl ring

A. Puyad, V. Rao, Ch. Prabhakar, 2009 .

The extent of charge transfer: A qualitative computational study on electronic transitions of unsymmetrical squarylium dyes

A. Puyad, G. K. Chaitanya, K. Bhanuprakash, 2017 .

First Study on Phosphonite-Coordinated Ruthenium Sensitizers for Efficient Photocatalytic Hydrogen Evolution.

Ujjwal Pal, S. Singh, T. Swetha, 2015, ACS applied materials & interfaces.

Visible absorbing croconium dyes with intramolecular hydrogen bonding: A combined experimental and computational study

Promila, Chetti Prabhakar, A. Tripathi, 2017 .

Third Order Nonlinear Optical Properties of Squaraine Dyes Having Absorption below 500 nm: A Combined Experimental and Theoretical Investigation of Closed Shell Oxyallyl Derivatives

D. N. Rao, V. Rao, Ch. Prabhakar, 2010 .

Designing a non-centrosymmetric crystal: structure of 4′-cyano-2,6-dimethyl-4-hydroxyazobenzene

J. Sarma, K. Ravikumar, K. Bhanuprakash, 1993 .

Combined experimental and theoretical study of one- and two-photon absorption properties of D–π–A–π–D type bis(carbazolylfluorenylethynyl) arene derivatives: Influence of aromatic acceptor bridge

J. Perry, N. Makarov, V. Rao, 2015 .

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 .

Role of Intermolecular Hydrogen Bonding in Some Supramolecules: An AM1 Study of the Binding Energies and Hyperpolarizabilities

J. Sarma, K. Bhanuprakash, J. L. Rao, 1995 .

Ionic and neutral mercaptothiocarbonyl: A tandem mass spectrometry and computational study

R. Srinivas, S. Vivekananda, K. Bhanuprakash, 2007 .

Generation and Characterization of Ionic and Neutral [HS-P-OH] (cid:2) /· and S (cid:3) P(OH) 2 (cid:2) /· in the Gas Phase by Tandem Mass Spectrometry and Computational Chemistry

F. Tureček, R. Srinivas, K. Bhanuprakash, 2011 .

Generation and characterization of ionic and neutral chloro(hydroxy) phosphanyl [Cl-P-OH]+/ and chloro(thiohydroxy) phosphanyl [Cl-P-SH]+/ in the gas phase by tandem mass spectrometry and computational chemistry

R. Srinivas, K. Bhanuprakash, P. N. Reddy, 2006 .

C2H2S radical cations: Application of tandem mass spectrometry methodologies

R. Flammang, N. Dechamps, P. Gerbaux, 2007 .

Metal-free organic dyes containing thiadiazole unit for dye-sensitized solar cells: a combined experimental and theoretical study

Liyuan Han, A. Islam, S. Singh, 2014 .

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 .

Phosphine oxide functionalized pyrenes as efficient blue light emitting multifunctional materials for organic light emitting diodes

Arunandan Kumar, N. Babu, V. Rao, 2015 .

Tuning the Photovoltaic Performance of Benzocarbazole-Based Sensitizers for Dye-Sensitized Solar Cells: A Joint Experimental and Theoretical Study of the Influence of π-Spacers

Liyuan Han, A. Islam, Ramesh Kumar Chitumalla, 2015 .

One bipyridine and triple advantages: tailoring ancillary ligands in ruthenium complexes for efficient sensitization in dye solar cells

Liyuan Han, A. Islam, S. Singh, 2012 .

The ESI CAD fragmentations of protonated 2,4,6-tris(benzylamino)- and tris(benzyloxy)-1,3,5-triazines involve benzyl-benzyl interactions: a DFT study.

R. Srinivas, K. Bhanuprakash, B. Raju, 2012, Journal of mass spectrometry : JMS.

Synthesis and antibacterial activity of 2,4,6-tri substituted s-triazines.

U. Murty, V. Rao, K. Bhanuprakash, 2005, Bioorganic & medicinal chemistry letters.

Conformational analysis of 2-anthryl-ethylene derivatives: Photochemical and computational investigation

K. Bhanuprakash, K. Srinivas, U. Srinivas, 2012, Journal of Structural Chemistry.

Push-pull effect on the geometrical, optical and charge transfer properties of disubstituted derivatives of mer-tris(4-hydroxy-1,5-naphthyridinato) aluminum (mer-AlND3)

K. Bhanuprakash, J. L. Rao, 2016 .

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 .

Substituents destabilize the molecule by increasing biradicaloid character and stabilize by intramolecular charge transfer in the derivatives of benzobis(thiadiazole) and thiadiazolothienopyrazine: a computational study.

G. K. Chaitanya, K. Bhanuprakash, Anup Thomas, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Chiral discrimination of D- and L-amino acids using iodinated tyrosines as chiral references: Effect of iodine substituent

S. Prabhakar, S. Kumari, M. Vairamani, 2007, Journal of the American Society for Mass Spectrometry.

Beta-sugar aminoxy peptides as rigid secondary structural scaffolds.

S. Chandrasekhar, Gopal Sharma, B. Jagadeesh, 2008, The Journal of organic chemistry.

Small band gap D-π-A-π-D benzothiadiazole derivatives with low-lying HOMO levels as potential donors for applications in organic photovoltaics: a combined experimental and theoretical investigation

Akhil Gupta, V. Rao, A. Raynor, 2014 .

Estimation of gas-phase acidities of deoxyribonucleosides: An experimental and theoretical study

S. Prabhakar, S. Kumari, M. Vairamani, 2010, Journal of the American Society for Mass Spectrometry.

in the Gas Phase by Tandem Mass Spectrometry and Computational Chemistry

R. Srinivas, K. Bhanuprakash, Xiaohong Chen, 2005 .

Generation and characterization of ionic and neutral P(OH)2+/. in the gas phase by tandem mass spectrometry and computational chemistry

F. Tureček, R. Srinivas, S. Vivekananda, 2002, Journal of the American Society for Mass Spectrometry.

Highly conjugated electron rich thiophene antennas on phenothiazine and phenoxazine-based sensitizers for dye sensitized solar cells

Liyuan Han, A. Islam, S. Singh, 2014 .

Characterization of ammonia phosphorus oxide H3NPO+ ions and their neutral counterparts by mass spectrometry and computational chemistry

R. Srinivas, S. Vivekananda, K. Bhanuprakash, 2001 .

Pyrene-Oxadiazoles for Organic Light-Emitting Diodes: Triplet to Singlet Energy Transfer and Role of Hole-Injection/Hole-Blocking Materials.

M. Satyanarayan, G. Umesh, V. Rao, 2016, The Journal of organic chemistry.

Ferrocenyl pyrazoline based multichannel receptors for a simple and highly selective recognition of Hg2+ and Cu2+ ions

Rajiv Trivedi, L. Giribabu, B. Sridhar, 2015 .

Molecular and Crystal Engineering Studies of Two 2,4-Dinitroalkoxystilbenes: An Endeavor To Generate Efficient SHG Crystal

J. Sarma, K. Ravikumar, K. Bhanuprakash, 1994 .

A Computational Study of Ligand Interactions with Hafnium and Zirconium Metal Complexes in the Liquid−Liquid Extraction Process§

M. Kantam, B. M. Choudary, G. Krishna, 2004 .

New heteroleptic benzimidazole functionalized Ru-sensitizer showing the highest efficiency for dye-sensitized solar cells

Liyuan Han, A. Islam, S. Singh, 2015 .

Studies and Theoretical Optimization of CL‐20 : RDX Cocrystal

A. Venkataraman, S. Niranjana, K. Bhanuprakash, 2019, Propellants, Explosives, Pyrotechnics.

Adsorption of croconate dyes on TiO2 anatase (101) surface: A periodic DFT study to understand the binding of diketo groups#

A. Puyad, K. Bhanuprakash, C. Kumar, 2012, Journal of Chemical Sciences.

A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution

Chetti Prabhakar, A. Puyad, G. K. Chaitanya, 2012, Journal of Molecular Modeling.

Linear and Nonlinear Optical Properties of Mesoionic Oxyallyl Derivatives: Enhanced Non-Resonant Third Order Optical Nonlinearity in Croconate Dyes

D. N. Rao, R. S. S. Kumar, V. Rao, 2008 .

Electronic structures and absorption spectra of linkage isomers of trithiocyanato (4,4',4' '-tricarboxy-2,2':6,2' '-terpyridine) ruthenium(II) complexes: a DFT study.

Sutapa Ghosh, M. Grätzel, Md. K. Nazeeruddin, 2006, Inorganic chemistry.

Protonated silanoic acid HSi(OH)2+ and its neutral counterpart: a tandem mass spectrometric and CBS‐QB3 computational study

Cathy Y. Wong, J. K. Terlouw, R. Srinivas, 2004 .

Selenoketene (H2CCSe)+∙ and selenoketyl cumulene (HCCSe)+ ions and their neutral counterparts: a tandem mass spectrometric and computational study

R. Srinivas, K. Bhanuprakash, P. N. Reddy, 2005 .

Generation and characterization of ionic and neutral silicon dihydroxide Si(OH)2+/0 and silanoic acid HSi(O)OH+/0 in the gas phase by tandem mass spectrometry and computational chemistry

R. Srinivas, K. Bhanuprakash, R. Srikanth, 2002 .

Gas-phase basicity and proton affinity measurements of Alzheimer's disease drugs by the extended kinetic method and a theoretical investigation

S. Prabhakar, Ramesh Kumar Chitumalla, M. Vairamani, 2020, European journal of mass spectrometry.

Generation and characterization of ionic and neutral selenocumulene HC3Se+/ by tandem mass spectrometry and computational study

R. Srinivas, K. Bhanuprakash, N. Swamy, 2004 .

Synthesis and characterization of novel 2,5-diphenyl-1,3,4-oxadiazole derivatives of anthracene and its application as electron transporting blue emitters in OLEDs

M. N. Kamalasanan, R. Srivastava, L. Giribabu, 2011 .

Near infrared absorbing benzobis(thiadiazole) derivatives: computational studies point to biradical nature of the ground states

K. Bhanuprakash, Anup Thomas, K. K. Prasad, 2011 .

Comparative study of the semiconducting properties of benzothiadiazole and benzobis(thiadiazole) derivatives using computational techniques.

K. Bhanuprakash, Anup Thomas, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Estimation of the first excitation energy in diradicaloid croconate dyes having absorption in the near infra red (NIR) : A DFT and SF-TDDFT study

V. Rao, Ch. Prabhakar, K. Bhanuprakash, 2008 .

Origin of near-infrared absorption and large second hyperpolarizability in oxyallyl diradicaloids: a three-state model approach.

K. Bhanuprakash, K. Yesudas, 2007, The journal of physical chemistry. A.

Ketocyanine dyes: impact of conjugation length on optical absorption and third-order polarizabilities.

E. Jemmis, K. Bhanuprakash, K. Yesudas, 2015, Physical chemistry chemical physics : PCCP.

Design and synthesis of novel anthracene derivatives as n-type emitters for electroluminescent devices: a combined experimental and DFT study

R. Srivastava, V. Rao, K. Bhanuprakash, 2014, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Structure and electronic properties of tris(4-hydroxy-1,5-naphthyridinato) aluminum (AlND3) and its methyl derivatives: a theoretical study

K. Bhanuprakash, J. Laxmikanth Rao, 2011 .

Influence of thermal and solvent annealing on the morphology and photovoltaic performance of solution processed, D–A–D type small molecule-based bulk heterojunction solar cells

G. Sharma, Abhishek Sharma, M. Chandrasekharam, 2015 .

Adsorption of TCNQ and F4-TCNQ molecules on hydrogen-terminated Si(1 1 1) surface: van der Waals interactions included DFT study of the molecular orientations

Ramesh Kumar Chitumalla, K. Bhanuprakash, Balaiah Shanigaram, 2016 .

A Computational Study of Semiconducting Benzobisthiazoles: Analysis of the Substituent Effects on the Electronic Structure, Solid-State Interactions, and Charge Transport Properties Using DFT Methods

B. Priyanka, K. Bhanuprakash, Anup Thomas, 2012 .

Synthesis and characterization of 9,10-bis(2-phenyl-1,3,4-oxadiazole) derivatives of anthracene: Efficient n-type emitter for organic light-emitting diodes

M. N. Kamalasanan, R. Srivastava, B. Sridhar, 2009 .

Application of solution processable squaraine dyes as electron donors for organic bulk-heterojunction solar cells

S. Singh, V. Rao, K. Bhanuprakash, 2013, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Effect of Incorporation of Squaraine Dye on the Photovoltaic Response of Bulk Heterojunction Solar Cells Based on P3HT:PC70BM Blend

S. Singh, V. Rao, K. Bhanuprakash, 2014 .

New Triphenylamine-Based Organic Dyes with Different Numbers of Anchoring Groups for Dye-Sensitized Solar Cells

S. Singh, K. Thomas, Gopal Sharma, 2012 .

Synthesis and Antibacterial Activity of 2,4,6-Tri-substituted s-Triazines.

U. Murty, V. Rao, K. Bhanuprakash, 2005 .

4,4′-Unsymmetrically substituted-2,2′-bipyridines: novel bidentate ligands on ruthenium(II) [3 + 2 + 1] mixed ligand complexes for efficient sensitization of nanocrystalline TiO2 in dye solar cells

Liyuan Han, A. Islam, S. Singh, 2013 .

Novel 1,3,4-oxadiazole derivatives as efficient sensitizers for dye-sensitized solar cells: A combined experimental and computational study

Jiann T. Lin, Ying-Chan Hsu, V. Rao, 2011 .

Functionalized styryl bipyridine as a superior chelate for a ruthenium sensitizer in dye sensitized solar cells.

A. Islam, S. Singh, B. Priyanka, 2012, Dalton transactions.

Structure and electronic properties of Alq3 derivatives with electron acceptor/donor groups at the C4 positions of the quinolate ligands: a theoretical study

K. Bhanuprakash, J. L. Rao, 2011, Journal of molecular modeling.

A detailed study on the thermal, photo-physical and electrochemical properties and OFET applications of D–π–A–π–D structured unsymmetrical diketopyrrolopyrrole materials

K. Krishnamoorthy, V. Rao, K. Bhanuprakash, 2015 .

Dithiafulvalene functionalized diketopyrrolopyrrole based sensitizers for efficient hydrogen production.

Ujjwal Pal, S. Singh, K. Narayanaswamy, 2015, Physical chemistry chemical physics : PCCP.

A Combined Experimental and Computational Investigation of Anthracene Based Sensitizers for DSSC: Comparison of Cyanoacrylic and Malonic Acid Electron Withdrawing Groups Binding onto the TiO2 Anatase (101) Surface

Lingamallu Giribabu, L. Giribabu, V. Rao, 2009 .

Density-functional study of Au–Cu binary clusters of small size (n = 6): Effect of structure on electronic properties

S. Basavaraja, G. K. Chaitanya, K. Bhanuprakash, 2007 .

Computational studies of the non-linear optical properties of some three-dimensional molecules: effect of π–σ–π through bond interaction on the first hyperpolarizability ☆

K. Bhanuprakash, J. L. Rao, 2003 .

Theoretical studies on the non-linear optical properties of some organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarisability

K. Bhanuprakash, J. L. Rao, 1999 .

Field, temperature and thickness dependent electron transport in 5,5 -(2,6-di-tert-butylanthracene-9,10-diyl)bis(2-p-tolyl-1,3,4-oxadiazole)

M. N. Kamalasanan, R. Srivastava, P. Tyagi, 2010 .

Synthesis of novel twisted carbazole–quinoxaline derivatives with 1,3,5-benzene core: bipolar molecules as hosts for phosphorescent OLEDs

V. Rao, V. Jayathirtha Rao, K. Bhanuprakash, 2011 .

D-π-A organic dyes with carbazole as donor for dye-sensitized solar cells

L. Giribabu, V. Rao, K. Bhanuprakash, 2011 .

Enhanced diradical nature in oxyallyl derivatives leads to near infra red absorption: a comparative study of the squaraine and croconate dyes using computational techniques.

V. Rao, Ch. Prabhakar, K. Bhanuprakash, 2007, The journal of physical chemistry. A.

Study of Donor–Acceptor–π–Acceptor Architecture Sensitizers with Benzothiazole Acceptor for Dye‐Sensitized Solar Cells

Liyuan Han, A. Islam, Ravi Gupta, 2016 .

SH2′ reaction in organocobaloximes: synthesis and 1,3-rearrangement of exo-methylene alicyclic allyl sulfones

Sujit Roy, K. Bhanuprakash, I. Das, 1994 .

Unusual regioselective electrophilic substitutions in quinoline foldamers: conceptual DFT and frontier molecular orbital analysis reveal the crucial role of folding and substituents.

I. Huc, K. Bhanuprakash, K. Bhanuprakash, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Dithiafulvalene functionalized diketopyrrolopyrrole based sensitizers for efficient hydrogen production.

K. Narayanaswamy, K. Bhanuprakash, S. Niveditha, 2015, Physical chemistry chemical physics : PCCP.