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Sailaja Krishnamurty
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Local softness and hardness based reactivity descriptors for predicting intra-and intermolecular reactivity sequences: carbonyl compounds
RK Roy, S Krishnamurti, P Geerlings, S Pal
The Journal of Physical Chemistry A 102 (21), 3746-3755, 1998
3761998
Metal-free boron-doped graphene for selective electroreduction of carbon dioxide to formic acid/formate
N Sreekanth, MA Nazrulla, TV Vineesh, K Sailaja, KL Phani
Chemical Communications 51 (89), 16061-16064, 2015
2182015
A Methanol-Tolerant Carbon-Supported Pt−Au Alloy Cathode Catalyst for Direct Methanol Fuel Cells and Its Evaluation by DFT
AKS G. Selvarani, S. Vinod Selvaganesh, S
The Journal of Physical Chemistry C 113 (17), 7461-7468, 2009
1672009
Molecular modeling of interactions of diphosphonic acid based surfactants with calcium minerals
Pradip,*, B Rai, TK Rao, S Krishnamurthy, R Vetrivel, J Mielczarski, ...
Langmuir 18 (3), 932-940, 2002
1272002
Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge
R Kinkar Roy, K Hirao, S Krishnamurty, S Pal
The Journal of Chemical Physics 115 (7), 2901-2907, 2001
1072001
Molecular modeling of interactions of alkyl hydroxamates with calcium minerals
B Rai, TK Rao, S Krishnamurthy, R Vetrivel, J Mielczarski, JM Cases
Journal of colloid and interface science 256 (1), 106-113, 2002
1032002
“Magic melters” have geometrical origin
K Joshi, S Krishnamurty, DG Kanhere
Physical review letters 96 (13), 135703, 2006
712006
Density functional investigation of the interaction of acetone with small gold clusters
GS Shafai, S Shetty, S Krishnamurty, V Shah, DG Kanhere
The Journal of chemical physics 126 (1), 014704, 2007
692007
The local hard− soft acid− base principle: a critical study
S Krishnamurty, RK Roy, R Vetrivel, S Iwata, S Pal
The Journal of Physical Chemistry A 101 (39), 7253-7257, 1997
621997
Synergistic effects of dopants on the spin density of catalytic active centres of N-doped fluorinated graphene for oxygen reduction reaction
SA Thazhe Veettil Vineesh, Mohammad Azeezulla Nazrulla, Sailaja ...
Applied Materials Today 1 (2), 74-79, 2015
612015
Understanding the Reactivity Properties of Aun (6 ≤ n ≤ 13) Clusters Using Density Functional Theory Based Reactivity Descriptors
H Sekhar De, S Krishnamurty, S Pal
The Journal of Physical Chemistry C 114 (14), 6690-6703, 2010
562010
Intermolecular reactivity trends using the concept of group softness
S Krishnamurty, S Pal
The Journal of Physical Chemistry A 104 (32), 7639-7645, 2000
552000
Electro-oxidation of borohydride on rhodium, iridium, and rhodium–iridium bimetallic nanoparticles with implications to direct borohydride fuel cells
V Kiran, T Ravikumar, NT Kalyanasundaram, S Krishnamurty, AK Shukla, ...
Journal of The Electrochemical Society 157 (8), B1201, 2010
532010
Theoretical Modeling of a Copper Site in a Cu (II)− Y Zeolite
D Berthomieu, S Krishnamurty, B Coq, G Delahay, A Goursot
The Journal of Physical Chemistry B 105 (6), 1149-1156, 2001
502001
Density functional theory-based conformational analysis of a phospholipid molecule (dimyristoyl phosphatidylcholine)
S Krishnamurty, M Stefanov, T Mineva, S Bégu, JM Devoisselle, ...
The Journal of Physical Chemistry B 112 (42), 13433-13442, 2008
472008
Probing Lewis acidity and reactivity of Sn-and Ti-beta zeolite using industrially important moieties: A periodic density functional study
BS Kulkarni, S Krishnamurty, S Pal
Journal of Molecular Catalysis A: Chemical 329 (1-2), 36-43, 2010
462010
Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes
MR Maliyappa, J Keshavayya, NM Mallikarjuna, PM Krishna, ...
Journal of Molecular Structure 1179, 630-641, 2019
442019
Size-sensitive melting characteristics of gallium clusters: Comparison of experiment and theory for and
S Krishnamurty, S Chacko, DG Kanhere, GA Breaux, CM Neal, MF Jarrold
Physical Review B 73 (4), 045406, 2006
442006
Effect of silicon doping on the reactivity and catalytic activity of gold clusters
D Manzoor, S Krishnamurty, S Pal
The Journal of Physical Chemistry C 118 (14), 7501-7507, 2014
422014
Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19 and Au20 Clusters
S Krishnamurty, GS Shafai, DG Kanhere, B Soule de Bas, MJ Ford
The Journal of Physical Chemistry A 111 (42), 10769-10775, 2007
422007
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