| Year |
Citation |
Score |
| 2022 |
Muniyandi S, Sundaram R, Roy AK, Kar T. N/O→B dative bonds supplemented by N-HN/HC hydrogen bonds make BN-cages an attractive candidate for DNA-nucleobase adsorption - an MP2 prediction. Physical Chemistry Chemical Physics : Pccp. 24: 16862-16875. PMID 35789353 DOI: 10.1039/d2cp01355j |
0.33 |
|
| 2019 |
Gajda M, Gajda Ł, Kupka T, Kar T. Local aromaticity in polyacenes manifested by individual proton and carbon shieldings: DFT mapping of aromaticity. Magnetic Resonance in Chemistry : Mrc. PMID 31713900 DOI: 10.1002/Mrc.4967 |
0.373 |
|
| 2019 |
Kupka T, Buczek A, Broda MA, Mnich A, Kar T. Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy. Journal of Molecular Modeling. 25: 313. PMID 31515612 DOI: 10.1007/S00894-019-4200-7 |
0.35 |
|
| 2019 |
Seif A, Rashidi A, Scheiner S, Azizi K, Kar T. Theoretical insight into a feasible strategy of capturing, storing and releasing toxic HCN at the surface of doped BN-sheets by charge modulation Applied Surface Science. 496: 143714. DOI: 10.1016/J.Apsusc.2019.143714 |
0.444 |
|
| 2018 |
Muniyandi S, Sundaram R, Kar T. Aluminum doping makes boron nitride nanotubes (BNNTs) an attractive adsorbent of hydrazine (N 2 H 4 ) Structural Chemistry. 29: 375-382. DOI: 10.1007/S11224-017-1034-8 |
0.355 |
|
| 2017 |
Ortolan AO, Caramori GF, Matthias Bickelhaupt F, Parreira RLT, Muñoz-Castro A, Kar T. How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computation. Physical Chemistry Chemical Physics : Pccp. PMID 28861567 DOI: 10.1039/C7Cp03925E |
0.43 |
|
| 2017 |
Kar T, Grüninger P, Scheiner S, Bettinger HF, Roy AK. Can HCCH/HBNH Break B═N/C═C Bonds of Single-Wall BN/Carbon Nanotubes at Their Surface? The Journal of Physical Chemistry C. 121: 26044-26053. DOI: 10.1021/Acs.Jpcc.7B06210 |
0.396 |
|
| 2017 |
Kar T, Adhikari U, Scheiner S, Roy AK, Parreira RLT, de S. Bergamo PA, Caramori GF, Schneider FSS. Solvation Enhances the Distinction between Carboxylated Armchair and Zigzag Single-Wall Carbon Nanotubes (SWNT-COOH) The Journal of Physical Chemistry C. 121: 9516-9527. DOI: 10.1021/Acs.Jpcc.6B10676 |
0.327 |
|
| 2017 |
Parreira RL, Nassar EJ, da Silva EH, Rocha LA, de S. Bergamo PA, Ferreira CM, Kar T, Fonseca DE, Coimbra DF, Caramori GF. Electronic properties and metal-ligand bonding situation in Eu(III) complexes containing tris(pyrazolyl)borate and phenantroline ligands Journal of Luminescence. 182: 137-145. DOI: 10.1016/J.Jlumin.2016.10.023 |
0.321 |
|
| 2016 |
Torres AM, Scheiner S, Roy AK, Garay-Tapia AM, Bustamante J, Kar T. Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubes. Journal of Computational Chemistry. PMID 27241227 DOI: 10.1002/Jcc.24414 |
0.33 |
|
| 2016 |
Ivanov AS, Kar T, Boldyrev AI. Nanoscale stabilization of zintl compounds: 1D ionic Li-P double helix confined inside a carbon nanotube. Nanoscale. PMID 26796784 DOI: 10.1039/C5Nr07713C |
0.325 |
|
| 2016 |
Medeiros TCT, Dias HJ, Silva EO, Fukui MJ, Soares ACF, Kar T, Heleno VCG, Donate PM, Parreira RLT, Crotti AEM. Detailed 1H and 13C NMR spectral data assignment for two dihydrobenzofuran neolignans Journal of the Brazilian Chemical Society. 27: 136-143. DOI: 10.5935/0103-5053.20150262 |
0.325 |
|
| 2015 |
Sundaram R, Scheiner S, Roy AK, Kar T. Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis acid-base interactions. Physical Chemistry Chemical Physics : Pccp. 17: 3850-66. PMID 25559141 DOI: 10.1039/C4Cp04790G |
0.421 |
|
| 2015 |
Sundaram R, Scheiner S, Roy AK, Kar T. B=N bond cleavage and BN ring expansion at the surface of boron nitride nanotubes by iminoborane Journal of Physical Chemistry C. 119: 3253-3259. DOI: 10.1021/Jp512753N |
0.435 |
|
| 2015 |
Kar T, Scheiner S, Roy AK. Structure and Properties of [8]BN-Circulenes: Inorganic Analogues of [8]Circulenes Journal of Physical Chemistry C. 119: 15541-15546. DOI: 10.1021/Acs.Jpcc.5B03929 |
0.32 |
|
| 2014 |
Xie JC, Kar T, Xie RH. Pauli-Rydberg-London potential: an accurate pair potential function for diatomic systems. Journal of Nanoscience and Nanotechnology. 14: 3993-4001. PMID 24734679 DOI: 10.1166/Jnn.2014.8880 |
0.372 |
|
| 2014 |
Xie JC, Mishra SK, Kar T, Xie R. Generalized interatomic pair-potential function Chemical Physics Letters. 605: 137-146. DOI: 10.1016/J.Cplett.2014.05.021 |
0.591 |
|
| 2014 |
Xie JC, Kar T, Mishra SK, Xie R. Improved pair-potential function for diatomic systems Chemical Physics Letters. 593: 77-82. DOI: 10.1016/J.Cplett.2013.12.072 |
0.566 |
|
| 2014 |
Xie JC, Kar T, Xie R. An accurate pair potential function for diatomic systems Chemical Physics Letters. 591: 69-77. DOI: 10.1016/J.Cplett.2013.11.004 |
0.367 |
|
| 2014 |
Lone B, Scheiner S, Kar T. Competition between carboxylic and phenolic groups for the preferred sites at the periphery of graphene - A DFT study Carbon. 80: 405-418. DOI: 10.1016/J.Carbon.2014.08.080 |
0.339 |
|
| 2014 |
Adhikari U, Scheiner S, Roy AK, Kar T. Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes (o-SWNTs)? Carbon. 73: 194-205. DOI: 10.1016/J.Carbon.2014.02.055 |
0.405 |
|
| 2013 |
Kar T, Scheiner S, Adhikari U, Roy AK. Site preferences of carboyxl groups on the periphery of graphene and their characteristic IR spectra Journal of Physical Chemistry C. 117: 18206-18215. DOI: 10.1021/Jp403728B |
0.317 |
|
| 2012 |
Tönshoff C, Müller M, Kar T, Latteyer F, Chassé T, Eichele K, Bettinger HF. B3N3 borazine substitution in hexa-peri-hexabenzocoronene: computational analysis and Scholl reaction of hexaphenylborazine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1173-81. PMID 22407775 DOI: 10.1002/Cphc.201101025 |
0.347 |
|
| 2012 |
Kar T, Scheiner S, Roy AK, Bettinger HF. Unusual low-vibrational C=O mode of COOH can distinguish between carboxylated zigzag and armchair single-wall carbon nanotubes Journal of Physical Chemistry C. 116: 26072-26083. DOI: 10.1021/Jp309699Z |
0.347 |
|
| 2012 |
Kar T, Scheiner S, Roy AK. Reliability of approximate methods to study tip-functionalized single-wall carbon nanotubes Journal of Physical Chemistry C. 116: 25401-25406. DOI: 10.1021/Jp3089947 |
0.305 |
|
| 2011 |
Machado M, Kar T, Piquini P. The influence of the stacking orientation of C and BN stripes in the structure, energetics, and electronic properties of BC2N nanotubes Nanotechnology. 22: 205706. PMID 21444960 DOI: 10.1088/0957-4484/22/20/205706 |
0.38 |
|
| 2010 |
Scheiner S, Kar T. Analysis of the reactivities of protein C-H bonds to H atom abstraction by OH radical. Journal of the American Chemical Society. 132: 16450-9. PMID 21047072 DOI: 10.1021/Ja105204V |
0.38 |
|
| 2010 |
Kar T, Scheiner S, Patnaik SS, Bettinger HF, Roy AK. IR characterization of tip-functionalized single-wall carbon nanotubes Journal of Physical Chemistry C. 114: 20955-20961. DOI: 10.1021/Jp104883E |
0.303 |
|
| 2009 |
Bettinger HF, Kar T, Sánchez-García E. Borazine and benzene homo- and heterodimers. The Journal of Physical Chemistry. A. 113: 3353-9. PMID 19338358 DOI: 10.1021/Jp808173H |
0.301 |
|
| 2009 |
Nandi PK, Panja N, Ghanty TK, Kar T. Theoretical study of the effect of structural modifications on the hyperpolarizabilities of indigo derivatives. The Journal of Physical Chemistry. A. 113: 2623-31. PMID 19226126 DOI: 10.1021/Jp807663K |
0.729 |
|
| 2008 |
Scheiner S, Kar T. Spectroscopic and structural signature of the CH-O hydrogen bond. The Journal of Physical Chemistry. A. 112: 11854-60. PMID 18942813 DOI: 10.1021/Jp806984G |
0.373 |
|
| 2008 |
Kar T, Bettinger HF, Scheiner S, Roy AK. Noncovalent π-π stacking and CH-π interactions of aromatics on the surface of single-wall carbon nanotubes: An MP2 study Journal of Physical Chemistry C. 112: 20070-20075. DOI: 10.1021/Jp807809U |
0.392 |
|
| 2008 |
Kar T, Scheiner S, Li L. Theoretical investigation on the mechanism of LiH + NH3 → LiNH2 + H2 reaction Journal of Molecular Structure: Theochem. 857: 111-114. DOI: 10.1016/J.Theochem.2008.02.010 |
0.377 |
|
| 2008 |
Kar T, Scheiner S, Roy AK. The effect on acidity of size and shape of carboxylated single-wall carbon nanotubes. A DFT-SLDB study Chemical Physics Letters. 460: 225-229. DOI: 10.1016/J.Cplett.2008.06.007 |
0.333 |
|
| 2008 |
Isaev A, Kar T, Scheiner S. Periodicity in proton conduction along a H-bonded chain. Application to biomolecules International Journal of Quantum Chemistry. 108: 607-616. DOI: 10.1002/Qua.21532 |
0.382 |
|
| 2007 |
Scheiner S, Kar T. Underlying source of the relation between polypeptide conformation and strength of NH···O hydrogen bonds Journal of Molecular Structure. 844: 166-172. DOI: 10.1016/J.Molstruc.2007.03.039 |
0.456 |
|
| 2007 |
Akdim B, Kar T, Duan X, Pachter R. Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects Chemical Physics Letters. 445: 281-287. DOI: 10.1016/J.Cplett.2007.08.001 |
0.318 |
|
| 2007 |
Nandi PK, Panja N, Kar T. Hyperpolarizabilities of hetero-cycle based chromophores: A semi-quantitative SOS scheme Chemical Physics Letters. 444: 366-374. DOI: 10.1016/J.Cplett.2007.07.025 |
0.363 |
|
| 2006 |
Thesing LA, Piquini P, Kar T. Theoretical investigation on the stability and properties of a (10,0) BN–AlN nanotube junction Nanotechnology. 17: 1637-1641. PMID 26558570 DOI: 10.1088/0957-4484/17/6/016 |
0.337 |
|
| 2006 |
Kar T, Panja N, Nandi PK. Electronic structure and spectroscopic properties of the two structural isomers of donor-acceptor substituted sesquifulvalene in the gas and solution phases-a case study of sudden polarization. The Journal of Physical Chemistry. A. 110: 12684-92. PMID 17107121 DOI: 10.1021/Jp0640124 |
0.729 |
|
| 2006 |
Kar T, Liao MS, Biswas S, Sarkar S, Dey K, Yap GP, Kreisel K. Spectroscopy, crystal structure, valance molecular orbital energy level diagram and DFT study of cis-[Cr(2,2'-bipy)2Cl2](Cl)0.38(PF6)0.62. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 65: 882-6. PMID 16677852 DOI: 10.1016/J.Saa.2006.01.023 |
0.321 |
|
| 2006 |
Nandi PK, Mandal K, Kar T. Theoretical study of static second-order nonlinear optical properties of push-pull heteroquinonoid dimers Journal of Molecular Structure: Theochem. 760: 235-244. DOI: 10.1016/J.Theochem.2005.12.022 |
0.322 |
|
| 2006 |
Kar T, Akdim B, Duan X, Pachter R. Open-ended modified single-wall carbon nanotubes: A theoretical study of the effects of purification Chemical Physics Letters. 423: 126-130. DOI: 10.1016/J.Cplett.2006.02.089 |
0.327 |
|
| 2006 |
Kar T, Scheiner S. Cooperativity of conventional and unconventional hydrogen bonds involving imidazole International Journal of Quantum Chemistry. 106: 843-851. DOI: 10.1002/Qua.20854 |
0.462 |
|
| 2005 |
Scheiner S, Kar T. Effect of solvent upon CH...O hydrogen bonds with implications for protein folding. The Journal of Physical Chemistry. B. 109: 3681-9. PMID 16851407 DOI: 10.1021/Jp0446736 |
0.408 |
|
| 2005 |
Nandi PK, Mandal K, Kar T. Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules Theoretical Chemistry Accounts. 114: 200-207. DOI: 10.1007/S00214-005-0661-0 |
0.382 |
|
| 2004 |
Liao MS, Kar T, Gorun SM, Scheiner S. Effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanine. Inorganic Chemistry. 43: 7151-61. PMID 15500354 DOI: 10.1021/Ic035263J |
0.326 |
|
| 2004 |
Xie RH, Bryant GW, Sun G, Kar T, Chen Z, Smith VH, Araki Y, Tagmatarchis N, Shinohara H, Ito O. Tuning spectral properties of fullerenes by substitutional doping Physical Review B - Condensed Matter and Materials Physics. 69: 201403-1-201403-4. DOI: 10.1103/Physrevb.69.201403 |
0.306 |
|
| 2004 |
Kar T, Scheiner S. Comparison of Cooperativity in CH···O and OH···O Hydrogen Bonds The Journal of Physical Chemistry A. 108: 9161-9168. DOI: 10.1021/Jp048546L |
0.45 |
|
| 2004 |
Pattanayak J, Kar T, Scheiner S. Substitution Patterns in Mono-BN-Fullerenes: Cn(n= 20, 24, 28, 32, 36, and 40) The Journal of Physical Chemistry A. 108: 7681-7685. DOI: 10.1021/Jp047833M |
0.432 |
|
| 2004 |
Liao MS, Kar T, Scheiner S. Actinyls in Expanded Porphyrin: A Relativistic Density-Functional Study Journal of Physical Chemistry A. 108: 3056-3063. DOI: 10.1021/Jp036927D |
0.389 |
|
| 2004 |
Kar T, Akdim B, Duan X, Pachter R. A theoretical study of functionalized single-wall carbon nanotubes: ONIOM calculations Chemical Physics Letters. 392: 176-180. DOI: 10.1016/J.Cplett.2004.05.015 |
0.382 |
|
| 2003 |
Kar T, Scheiner S. Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3 The Journal of Chemical Physics. 119: 1473-1482. DOI: 10.1063/1.1580093 |
0.457 |
|
| 2003 |
Kar T, Pattanayak J, Scheiner S. Rules for BN-Substitution in BCN−Fullerenes. Separation of BN and C Domains The Journal of Physical Chemistry A. 107: 8630-8637. DOI: 10.1021/Jp035744O |
0.377 |
|
| 2003 |
Pattanayak J, Kar T, Scheiner S. Comparison of BN and AlN Substitution on the Structure and Electronic and Chemical Properties of C60Fullerene The Journal of Physical Chemistry A. 107: 4056-4065. DOI: 10.1021/Jp026547C |
0.31 |
|
| 2003 |
Mandal K, Kar T, Nandi PK, Bhattacharyya SP. Theoretical study of the nonlinear polarizabilities in H2N and NO2 substituted chromophores containing two hetero aromatic rings Chemical Physics Letters. 376: 116-124. DOI: 10.1016/S0009-2614(03)00970-9 |
0.354 |
|
| 2003 |
Nandi PK, Mandal K, Kar T. Effect of structural changes in sesquifulvalene on the intramolecular charge transfer and nonlinear polarizations - A theoretical study Chemical Physics Letters. 381: 230-238. DOI: 10.1016/J.Cplett.2003.09.135 |
0.38 |
|
| 2002 |
Scheiner S, Kar T, Pattanayak J. Comparison of various types of hydrogen bonds involving aromatic amino acids. Journal of the American Chemical Society. 124: 13257-64. PMID 12405854 DOI: 10.1021/Ja027200Q |
0.45 |
|
| 2002 |
Pattanayak J, Kar T, Scheiner S. Boron−Nitrogen (BN) Substitution of Fullerenes: C60to C12B24N24CBN Ball The Journal of Physical Chemistry A. 106: 2970-2978. DOI: 10.1021/Jp013904V |
0.32 |
|
| 2002 |
Scheiner S, Kar T. Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions? The Journal of Physical Chemistry A. 106: 1784-1789. DOI: 10.1021/Jp013702Z |
0.46 |
|
| 2002 |
Scheiner S, Kar T. Substituent Effects upon Protonation-Induced Red Shift of Phenyl−Pyridine Copolymers The Journal of Physical Chemistry B. 106: 534-539. DOI: 10.1021/Jp012049C |
0.408 |
|
| 2001 |
Scheiner S, Kar T, Gu Y. Strength of the Calpha H..O hydrogen bond of amino acid residues. The Journal of Biological Chemistry. 276: 9832-7. PMID 11152477 DOI: 10.1074/Jbc.M010770200 |
0.44 |
|
| 2001 |
Scheiner S, Grabowski SJ, Kar T. Influence of Hybridization and Substitution on the Properties of the CH···O Hydrogen Bond The Journal of Physical Chemistry A. 105: 10607-10612. DOI: 10.1021/Jp0131267 |
0.423 |
|
| 2001 |
Kar T, Pattanayak J, Scheiner S. Insertion of Lithium Ions into Carbon Nanotubes: An ab Initio Study The Journal of Physical Chemistry A. 105: 10397-10403. DOI: 10.1021/Jp011698L |
0.306 |
|
| 2001 |
Kar T, Ponec R, Sannigrahi AB. Electronic Structure, Stability, and Nature of Bonding of the Complexes of C2H2and C2H4with H+, Li+, and Na+Ions. Extensive ab Initio and Density Functional Study Journal of Physical Chemistry A. 105: 7737-7744. DOI: 10.1021/Jp011513A |
0.458 |
|
| 2001 |
Pattanayak J, Kar T, Scheiner S. Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x(x= 1−7) The Journal of Physical Chemistry A. 105: 8376-8384. DOI: 10.1021/Jp011391M |
0.363 |
|
| 2001 |
Tyrrell J, Kar T, Bartolotti LJ. A Study of the Mechanism of the Reaction between Ozone and the Chlorine Atom Using Density Functional Theory Journal of Physical Chemistry A. 105: 4065-4070. DOI: 10.1021/Jp001868E |
0.325 |
|
| 2000 |
Kar T, Ángyán JG, Sannigrahi AB. Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and Valence Journal of Physical Chemistry A. 104: 9953-9963. DOI: 10.1021/Jp0008694 |
0.469 |
|
| 2000 |
Sannigrahi AB, Kar T. Ab initio theoretical study of three-centre bonding on the basis of bond index Journal of Molecular Structure-Theochem. 496: 1-17. DOI: 10.1016/S0166-1280(99)00339-5 |
0.438 |
|
| 2000 |
Scheiner S, Gu Y, Kar T. Evaluation of the H-bonding properties of CH⋯O interactions based upon NMR spectra Journal of Molecular Structure: Theochem. 500: 441-452. DOI: 10.1016/S0166-1280(00)00375-4 |
0.421 |
|
| 2000 |
Kar T, Cuma M, Scheiner S. Structure, stability and bonding of (BC 2 N) n , n =2,3: an ab initio study Journal of Molecular Structure. 556: 275-281. DOI: 10.1016/S0022-2860(00)00644-X |
0.444 |
|
| 2000 |
Gu Y, Kar T, Scheiner S. Comparison of the CH⋯N and CH⋯O interactions involving substituted alkanes Journal of Molecular Structure. 552: 17-31. DOI: 10.1016/S0022-2860(00)00455-5 |
0.417 |
|
| 1999 |
Kar T, Scheiner S, C̆uma M. Comparison of methods for calculating the properties of intramolecular hydrogen bonds. Excited state proton transfer The Journal of Chemical Physics. 111: 849-858. DOI: 10.1063/1.479371 |
0.441 |
|
| 1999 |
Orlova G, Scheiner S, Kar T. Activation and Cleavage of H−R Bonds through Intermolecular H...H Bonding upon Reaction of Proton Donors HR with 18-Electron Transition Metal Hydrides The Journal of Physical Chemistry A. 103: 514-520. DOI: 10.1021/Jp9827779 |
0.356 |
|
| 1999 |
Gu Y, Kar T, Scheiner S. Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond? Journal of the American Chemical Society. 121: 9411-9422. DOI: 10.1021/Ja991795G |
0.467 |
|
| 1999 |
Cuma M, Scheiner S, Kar T. Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde Journal of Molecular Structure: Theochem. 467: 37-49. DOI: 10.1016/S0166-1280(98)00477-1 |
0.427 |
|
| 1999 |
Sannigrahi AB, Kar T. Some remarks on multi-center bond index Chemical Physics Letters. 299: 518-526. DOI: 10.1016/S0009-2614(98)01267-6 |
0.413 |
|
| 1998 |
Kar T, Čuma M, Scheiner S. Structure, Stability, and Bonding of BC2N: An ab Initio Study The Journal of Physical Chemistry A. 102: 10134-10141. DOI: 10.1021/Jp982424+ |
0.401 |
|
| 1998 |
Kar T, Scheiner S, Sannigrahi AB. Hardness and Chemical Potential Profiles for Some Open-Shell HAB → HBA Type Reactions. Ab Initio and Density Functional Study The Journal of Physical Chemistry A. 102: 5967-5973. DOI: 10.1021/Jp9809888 |
0.384 |
|
| 1998 |
Čuma M, Scheiner S, Kar T. Competition between Rotamerization and Proton Transfer ino-Hydroxybenzaldehyde Journal of the American Chemical Society. 120: 10497-10503. DOI: 10.1021/Ja982161X |
0.432 |
|
| 1998 |
Kar T, Scheiner S, Sannigrahi A. Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods Journal of Molecular Structure: Theochem. 427: 79-85. DOI: 10.1016/S0166-1280(97)00172-3 |
0.368 |
|
| 1997 |
Scheiner S, Kar T, Čuma M. Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde The Journal of Physical Chemistry A. 101: 5901-5909. DOI: 10.1021/Jp9713874 |
0.447 |
|
| 1997 |
Kar T, Elmore DE, Scheiner S. BN-naphthalene and carbon-containing derivatives: an ab initio study Journal of Molecular Structure: Theochem. 392: 65-74. DOI: 10.1016/S0166-1280(97)90375-4 |
0.394 |
|
| 1996 |
Kar T, Scheiner S. Three-center bond index profiles Journal of Molecular Structure: Theochem. 370: 45-49. DOI: 10.1016/S0166-1280(96)04662-3 |
0.455 |
|
| 1996 |
Kar T, Jug K. Origin of the bridge bond in [1,1,1]propellane Chemical Physics Letters. 256: 201-206. DOI: 10.1016/0009-2614(96)00415-0 |
0.414 |
|
| 1995 |
Scheiner S, Kar T. The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes Journal of the American Chemical Society. 117: 6970-6975. DOI: 10.1021/Ja00131A020 |
0.356 |
|
| 1995 |
Kar T, Scheiner S. Hardness Profiles of Some 1,2-Hydrogen Shift Reactions The Journal of Physical Chemistry. 99: 8121-8124. DOI: 10.1021/J100020A039 |
0.31 |
|
| 1995 |
Kar T, Scheiner S. Proton transfer in H5O2+ and H3O2? with an external restraining force International Journal of Quantum Chemistry. 56: 567-575. DOI: 10.1002/Qua.560560860 |
0.456 |
|
| 1995 |
Kar T, Jug K. Is there any three‐center CBC bond in 1, 5‐C2B3H5 and 1,5‐C2B3H3? International Journal of Quantum Chemistry. 53: 407-412. DOI: 10.1002/Qua.560530406 |
0.439 |
|
| 1994 |
Sannigrahi AB, Nandi PK, Kar T. Natural populations and charge transfer in hydrogen and alkali bihalide ions Journal of Molecular Structure-Theochem. 306: 83-85. DOI: 10.1016/0166-1280(94)80206-8 |
0.355 |
|
| 1994 |
Kar T, Nandi PK, Sannigrahi AB. Bonding in beryllium carbonyls Chemical Physics Letters. 220: 133-137. DOI: 10.1016/0009-2614(94)00145-6 |
0.437 |
|
| 1993 |
Kar T. Role of the central atom in three-centre bonding Journal of Molecular Structure-Theochem. 283: 313-315. DOI: 10.1016/0166-1280(93)87142-Z |
0.435 |
|
| 1993 |
Kar T, Jug K. Three-center bonding in LiXHn, HBeXHn, and H2BXHn, dimers with first-row substituents: a comparative study Journal of Molecular Structure-Theochem. 283: 177-183. DOI: 10.1016/0166-1280(93)87127-Y |
0.431 |
|
| 1993 |
Kar T, Jug K. The remarkable stability of the LiBH2 and HBeBH2 dimers. BB double bond or multi-center bonds? Chemical Physics Letters. 214: 615-620. DOI: 10.1016/0009-2614(93)85692-H |
0.446 |
|
| 1992 |
Sannigrahi AB, Nandi PK, Behera L, Kar T. Theoretical study of multi-centre bonding using a delocalised MO approach Journal of Molecular Structure-Theochem. 276: 259-278. DOI: 10.1016/0166-1280(92)80036-L |
0.473 |
|
| 1992 |
Sannigrahi AB, Kar T, Nandi PK. Ab initio theoretical study of the electronic structure, stability and bonding of MXY− ions (M = H, Li, Na; X, Y= F, C1) Chemical Physics Letters. 198: 67-73. DOI: 10.1016/0009-2614(92)90050-W |
0.443 |
|
| 1992 |
Kar T, Marcos ES. Three-center four-electron bonds and their indices Chemical Physics Letters. 192: 14-20. DOI: 10.1016/0009-2614(92)85420-F |
0.473 |
|
| 1990 |
Sannigrahi AB, Kar T, Niyogi BG, Hobza P, Schleyer PvR. The lithium bond reexamined Chemical Reviews. 90: 1061-1076. DOI: 10.1021/Cr00104A007 |
0.394 |
|
| 1990 |
Behera L, Kar T, Sannigrahi AB. Ab initio SCF study of the ground state electronic structure of SN2+2, SN2, SN2−2, S2N+ and S2N− Journal of Molecular Structure-Theochem. 209: 111-124. DOI: 10.1016/0166-1280(90)85050-W |
0.481 |
|
| 1990 |
Kar T, Behera L, Sannigrahi AB. Molecular orbital calculations of valency within the framework of a general non-singular transformation of the atomic orbital basis sets Journal of Molecular Structure-Theochem. 209: 45-60. DOI: 10.1016/0166-1280(90)85044-N |
0.359 |
|
| 1990 |
Sannigrahi AB, Kar T. Three-center bond index Chemical Physics Letters. 173: 569-572. DOI: 10.1016/0009-2614(90)87254-O |
0.446 |
|
| 1990 |
Behera L, Kar T, Sannigrahi AB. Effect of basis-set superposition on the atomic charges and valencies in hydrogen- and lithium-bonded complexes Chemical Physics Letters. 172: 487-493. DOI: 10.1016/0009-2614(90)80144-3 |
0.417 |
|
| 1989 |
Kar T, Behera L, Sannigrahi AB. Effect of a general nonsingular transformation of the AO basis set on MO calculations of valency Chemical Physics Letters. 163: 157-164. DOI: 10.1016/0009-2614(89)80028-4 |
0.315 |
|
| 1988 |
Sannigrahi AB, Kar T. Molecular orbital theory of bond order and valency Journal of Chemical Education. 65: 674. DOI: 10.1021/Ed065P674 |
0.433 |
|
| 1988 |
Kar T, Sannigrahi AB. Effect of basis set on Mulliken and Löwdin atomic charges, bond orders and valencies of some polar molecules Journal of Molecular Structure-Theochem. 165: 47-54. DOI: 10.1016/0166-1280(88)87005-2 |
0.441 |
|
| 1988 |
Sannigrahi AB, Kar T. Ab initio investigation of the nature of bonding in LiX dimers with first row substituents Journal of Molecular Structure-Theochem. 180: 149-160. DOI: 10.1016/0166-1280(88)80086-1 |
0.452 |
|
| 1988 |
KAR T, SANNIGRAHI AB, NIYOGI BG. ChemInform Abstract: Ab Initio Study of Hydrogen, Lithium and Sodium Bonding on the Basis of Atomic Charges, Valencies, Bond Orders and Overlap Populations Cheminform. 19. DOI: 10.1002/CHIN.198821004 |
0.324 |
|
| 1987 |
Kar T, Sannigrahi AB, Mukherjee DC. Comparison of atomic charges, valencies and bond orders in some hydrogen-bonded complexes calculated from Mulliken and Löwdin SCF density matrices Journal of Molecular Structure-Theochem. 153: 93-101. DOI: 10.1016/0166-1280(87)85007-8 |
0.484 |
|
| 1986 |
Kar T, Sannigrahi AB. Hydrogen bonding in polyfluoride ions. Bulletin of the Chemical Society of Japan. 59: 1283-1284. DOI: 10.1246/Bcsj.59.1283 |
0.41 |
|
| 1986 |
Sannigrahi AB, Kar T, Niyogi BG. Ab initio calculations on lithium-bonded dimers: a brief review Journal of Chemical Sciences. 96: 253-262. DOI: 10.1007/Bf02974158 |
0.441 |
|
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