| Year |
Citation |
Score |
| 2024 |
Gogoi A, Dixit M, Pal S. Mechanistic Insight of High-Valent First-Row Transition Metal Complexes for Dehydrogenation of Ammonia Borane. The Journal of Physical Chemistry. A. PMID 39213523 DOI: 10.1021/acs.jpca.4c04069 |
0.749 |
|
| 2022 |
Gogoi A, Singh P, Pal S, Dixit M. Unraveling the Mechanistic Details of Ru-Bis(pyridyl)borate Complex Catalyst for the Dehydrogenation of Ammonia Borane. Inorganic Chemistry. PMID 35770787 DOI: 10.1021/acs.inorgchem.2c00339 |
0.744 |
|
| 2020 |
Basumallick S, Pal S, Putz MV. Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism. International Journal of Molecular Sciences. 21. PMID 32867298 DOI: 10.3390/Ijms21176199 |
0.396 |
|
| 2020 |
Pathak H, Sasmal S, Talukdar K, Nayak MK, Vaval N, Pal S. Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states. The Journal of Chemical Physics. 152: 104302. PMID 32171231 DOI: 10.1063/1.5140988 |
0.387 |
|
| 2020 |
Talukdar K, Nayak MK, Vaval N, Pal S. Role of electron correlation in the P,T-odd effects of CdH: A relativistic coupled-cluster investigation Physical Review A. 101: 32505. DOI: 10.1103/Physreva.101.032505 |
0.356 |
|
| 2020 |
Talukdar K, Nayak MK, Vaval N, Pal S. Relativistic coupled-cluster study of BaF in search of $\boldsymbol{\mathcal{CP}}$ violation Journal of Physics B. 53: 135102. DOI: 10.1088/1361-6455/Ab84C8 |
0.365 |
|
| 2020 |
Basumallick S, Bhattacharya S, Jana I, Vaval N, Pal S. Shape resonance of sulphur dioxide anion excited states using the CAP-CIP-FSMRCCSD method Molecular Physics. 118. DOI: 10.1080/00268976.2020.1726521 |
0.339 |
|
| 2019 |
Pandey M, Chowdhury PS, Dutta AK, Kumar P, Pal S. Retraction: A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine indium mediated allylation of α-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction. Rsc Advances. 9: 3336. PMID 35560871 DOI: 10.1039/c9ra90005e |
0.486 |
|
| 2019 |
Talukdar K, Nayak MK, Vaval N, Pal S. Relativistic coupled-cluster investigation of parity (P) and time-reversal (T ) symmetry violations in HgF. The Journal of Chemical Physics. 150: 084304. PMID 30823771 DOI: 10.1063/1.5083000 |
0.408 |
|
| 2019 |
Vaval N, Roy R, Pal S. Stationary multideterminantal coupled-cluster response. Physical Review. a, Atomic, Molecular, and Optical Physics. 49: 1623-1628. PMID 9910410 DOI: 10.1103/Physreva.49.1623 |
0.629 |
|
| 2018 |
Samanta B, Sengupta T, Pal S. Aluminum cluster for CO and O adsorption. Journal of Molecular Modeling. 25: 2. PMID 30523420 DOI: 10.1007/S00894-018-3869-3 |
0.361 |
|
| 2018 |
Kumar D, Govindaraja T, Krishnamurty S, Kaliaperumal S, Pal S. Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study. Physical Chemistry Chemical Physics : Pccp. PMID 30306991 DOI: 10.1039/C8Cp05711G |
0.328 |
|
| 2018 |
Das D, Khan MS, Barik G, Avasare V, Pal S. Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI-A with DNA Nucleobases and Nucleotides. The Journal of Physical Chemistry. A. PMID 30114366 DOI: 10.1021/Acs.Jpca.7B12617 |
0.303 |
|
| 2018 |
Khan MS, Pal S. Quantum mechanical studies on dioxin-imprinted polymer precursor composites: Fundamental insights to enhance the binding strength and selectivity of biomarkers. Journal of Molecular Recognition : Jmr. e2736. PMID 29962036 DOI: 10.1002/Jmr.2736 |
0.37 |
|
| 2018 |
Talukdar K, Sasmal S, Nayak MK, Vaval N, Pal S. Correlation trends in the magnetic hyperfine structure of atoms: A relativistic coupled-cluster case study Physical Review A. 98. DOI: 10.1103/Physreva.98.022507 |
0.345 |
|
| 2018 |
Jain P, Pal S, Avasare V. Ni(COD)2-Catalyzed ipso-Silylation of 2-Methoxynaphthalene: A Density Functional Theory Study Organometallics. 37: 1141-1149. DOI: 10.1021/Acs.Organomet.8B00046 |
0.305 |
|
| 2018 |
Samanta B, Sengupta T, Pal S. Specificity of Amino Acid–Aluminum Cluster Interaction and Subsequent Oxygen Activation by the above Complex The Journal of Physical Chemistry C. 122: 28310-28323. DOI: 10.1021/Acs.Jpcc.8B08396 |
0.387 |
|
| 2018 |
Dutta AK, Vaval N, Pal S. Lower scaling approximation to EOM-CCSD: A critical assessment of the ionization problem International Journal of Quantum Chemistry. 118: e25594. DOI: 10.1002/Qua.25594 |
0.527 |
|
| 2017 |
Sadhukhan T, Das D, Kalekar P, Avasare V, Pal S. Fenton's Reagent Catalysed Release of Carbon Monooxide from 1,3-Dihydroxy Acetone. The Journal of Physical Chemistry. A. PMID 28541673 DOI: 10.1021/Acs.Jpca.7B03676 |
0.71 |
|
| 2017 |
Sasmal S, Talukdar K, Nayak MK, Vaval N, Pal S. Electron–nucleus scalar–pseudoscalar interaction in PbF: Z-vector study in the relativistic coupled-cluster framework Molecular Physics. 115: 2807-2812. DOI: 10.1080/00268976.2017.1332396 |
0.405 |
|
| 2017 |
Kumar D, Krishnamurty S, Pal S. Dissociative Adsorption of Molecular Hydrogen on BN-Doped Graphene-Supported Aluminum Clusters The Journal of Physical Chemistry C. 121: 26493-26498. DOI: 10.1021/Acs.Jpcc.7B07789 |
0.349 |
|
| 2017 |
Sengupta T, Samanta B, Pal S. Effect of Ligand Attachment on the C–I Bond Dissociation Process on Aluminum Nanoclusters: A DFT Investigation The Journal of Physical Chemistry C. 121: 17354-17364. DOI: 10.1021/Acs.Jpcc.7B05470 |
0.409 |
|
| 2017 |
Ghosh A, Vaval N, Pal S. Auger decay rates of core hole states using equation of motion coupled cluster method Chemical Physics. 482: 160-164. DOI: 10.1016/J.Chemphys.2016.09.038 |
0.372 |
|
| 2016 |
Kumar D, Pal S, Krishnamurty S. N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support. Physical Chemistry Chemical Physics : Pccp. PMID 27711411 DOI: 10.1039/C6Cp03342C |
0.353 |
|
| 2016 |
Pathak H, Sasmal S, Nayak MK, Vaval N, Pal S. Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential. The Journal of Chemical Physics. 145: 074110. PMID 27544090 DOI: 10.1063/1.4960954 |
0.413 |
|
| 2016 |
Sengupta T, Pal S. Radical attached aluminum nanoclusters: an alternative way of cluster stabilization. Physical Chemistry Chemical Physics : Pccp. PMID 27435912 DOI: 10.1039/C6Cp03601E |
0.408 |
|
| 2016 |
Sasmal S, Pathak H, Nayak MK, Vaval N, Pal S. Search for parity and time reversal violating effects in HgH: Relativistic coupled-cluster study. The Journal of Chemical Physics. 144: 124307. PMID 27036448 DOI: 10.1063/1.4944673 |
0.415 |
|
| 2016 |
Das S, Sengupta T, Dutta AK, Pal S. Electron Detachment and Subsequent Structural Changes of Water Clusters. The Journal of Physical Chemistry. A. PMID 26835702 DOI: 10.1021/Acs.Jpca.5B09389 |
0.65 |
|
| 2016 |
Sasmal S, Pathak H, Nayak MK, Vaval N, Pal S. Relativistic coupled-cluster study of RaF as a candidate for the parity- and time-reversal-violating interaction Physical Review a - Atomic, Molecular, and Optical Physics. 93. DOI: 10.1103/Physreva.93.062506 |
0.406 |
|
| 2016 |
Das M, Sahoo BK, Pal S. Plasma screening effects on the electronic structure of multiply charged Al ions using Debye and ion-sphere models Physical Review A. 93: 52513. DOI: 10.1103/Physreva.93.052513 |
0.306 |
|
| 2016 |
Manzoor D, Krishnamurty S, Pal S. Contriving a Catalytically Active Structure from an Inert Conformation: A Density Functional Investigation of Al, Hf, and Ge Doping of Au20 Tetrahedral Clusters The Journal of Physical Chemistry C. 120: 19636-19641. DOI: 10.1021/Acs.Jpcc.6B04305 |
0.376 |
|
| 2016 |
Sengupta T, Das S, Pal S. Transition metal doped aluminum clusters: An account of spin Journal of Physical Chemistry C. 120: 10027-10040. DOI: 10.1021/Acs.Jpcc.6B00510 |
0.381 |
|
| 2016 |
Dixit M, Major DT, Pal S. Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study Chemical Physics Letters. 651: 178-182. DOI: 10.1016/J.Cplett.2016.03.030 |
0.707 |
|
| 2016 |
Pathak H, Sasmal S, Nayak MK, Vaval N, Pal S. Relativistic equation-of-motion coupled-cluster method for the electron attachment problem Computational and Theoretical Chemistry. 1076: 94-100. DOI: 10.1016/J.Comptc.2015.12.015 |
0.396 |
|
| 2016 |
Sasmal S, Talukdar K, Nayak MK, Nayana Vaval N, Pal S. Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework Journal of Chemical Sciences. 128: 1671-1675. DOI: 10.1007/S12039-016-1174-1 |
0.413 |
|
| 2016 |
Sadhukhan T, Samanta B, Ansari SA, Pal S. Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1990-X |
0.758 |
|
| 2016 |
Singh SK, Kumar D, Dhavale VM, Pal S, Kurungot S. Strategic Preparation of Efficient and Durable NiCo Alloy Supported N-Doped Porous Graphene as an Oxygen Evolution Electrocatalyst: A Theoretical and Experimental Investigation Advanced Materials Interfaces. 3. DOI: 10.1002/Admi.201600532 |
0.307 |
|
| 2015 |
Manzoor D, Krishnamurty S, Pal S. Endohedrally doped gold nanocages: efficient catalysts for O2 activation and CO oxidation. Physical Chemistry Chemical Physics : Pccp. PMID 26628077 DOI: 10.1039/C5Cp05624A |
0.304 |
|
| 2015 |
Dutta AK, Vaval N, Pal S. EOMIP-CCSD(2)*: An Efficient Method for the Calculation of Ionization Potentials. Journal of Chemical Theory and Computation. 11: 2461-72. PMID 26575546 DOI: 10.1021/Ct500927H |
0.593 |
|
| 2015 |
Sasmal S, Pathak H, Nayak MK, Vaval N, Pal S. Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework. The Journal of Chemical Physics. 143: 084119. PMID 26328830 DOI: 10.1063/1.4929591 |
0.417 |
|
| 2015 |
Ghosh A, Pal S, Vaval N. Lifetime of inner-shell hole states of Ar (2p) and Kr (3d) using equation-of-motion coupled cluster method. The Journal of Chemical Physics. 143: 024305. PMID 26178103 DOI: 10.1063/1.4926396 |
0.353 |
|
| 2015 |
Sengupta T, Das S, Pal S. Oxidative addition of the C-I bond on aluminum nanoclusters. Nanoscale. 7: 12109-25. PMID 26123032 DOI: 10.1039/C5Nr02278A |
0.433 |
|
| 2015 |
Manzoor D, Pal S. Reactivity and Catalytic Activity of Hydrogen Atom Chemisorbed Silver Clusters. The Journal of Physical Chemistry. A. 119: 6162-70. PMID 25988294 DOI: 10.1021/Acs.Jpca.5B01987 |
0.431 |
|
| 2015 |
Khan MS, Pal S, Krupadam RJ. Computational strategies for understanding the nature of interaction in dioxin imprinted nanoporous trappers. Journal of Molecular Recognition : Jmr. 28: 427-37. PMID 25703338 DOI: 10.1002/Jmr.2459 |
0.357 |
|
| 2015 |
Dutta AK, Vaval N, Pal S. A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: theory, implementation, and examples. The Journal of Chemical Physics. 142: 044113. PMID 25637975 DOI: 10.1063/1.4906233 |
0.646 |
|
| 2015 |
Sasmal S, Pathak H, Nayak MK, Vaval N, Pal S. Implementation of the Z -vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.030503 |
0.442 |
|
| 2015 |
Sasmal S, Pathak H, Nayak MK, Vaval N, Pal S. Relativistic extended-coupled-cluster method for the magnetic hyperfine structure constant Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.022512 |
0.409 |
|
| 2015 |
Pathak H, Sahoo BK, Sengupta T, Das BP, Vaval N, Pal S. A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems Journal of Physics B: Atomic, Molecular and Optical Physics. 48. DOI: 10.1088/0953-4075/48/11/115009 |
0.393 |
|
| 2015 |
Bhattacharya D, Dutta AK, Gupta J, Pal S. Perturbative order analysis of the similarity transformed Hamiltonian in Fock-space coupled cluster theory: Difference energy and electric response properties Molecular Physics. 113: 2046-2060. DOI: 10.1080/00268976.2015.1059509 |
0.665 |
|
| 2015 |
Karne AS, Vaval N, Pal S, Vásquez-Pérez JM, Köster AM, Calaminici P. Corrigendum to “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities” [Chem. Phys. Lett. 635 (2015) 168–173] Chemical Physics Letters. 636: 228-229. DOI: 10.1016/J.Cplett.2015.08.034 |
0.336 |
|
| 2015 |
Karne AS, Vaval N, Pal S, Vásquez-Pérez JM, Köster AM, Calaminici P. Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities Chemical Physics Letters. 635: 168-173. DOI: 10.1016/J.Cplett.2015.06.046 |
0.439 |
|
| 2015 |
Ghatak K, Sengupta T, Krishnamurty S, Pal S. Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-014-1597-Z |
0.431 |
|
| 2015 |
Dutta AK, Sengupta T, Vaval N, Pal S. Electron attachment to DNA and RNA nucleobases: An EOMCC investigation International Journal of Quantum Chemistry. 115: 753-764. DOI: 10.1002/Qua.24892 |
0.592 |
|
| 2014 |
Dutta AK, Gupta J, Vaval N, Pal S. Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra. Journal of Chemical Theory and Computation. 10: 3656-68. PMID 26588511 DOI: 10.1021/Ct500285E |
0.644 |
|
| 2014 |
Dutta AK, Gupta J, Pathak H, Vaval N, Pal S. Partitioned EOMEA-MBPT(2): An Efficient N(5) Scaling Method for Calculation of Electron Affinities. Journal of Chemical Theory and Computation. 10: 1923-33. PMID 26580522 DOI: 10.1021/Ct4009409 |
0.615 |
|
| 2014 |
Ghosh A, Vaval N, Pal S, Bartlett RJ. Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO₂⁻ anion. The Journal of Chemical Physics. 141: 164113. PMID 25362278 DOI: 10.1063/1.4899280 |
0.534 |
|
| 2014 |
Dutta AK, Manohar PU, Vaval N, Pal S. Ground state of naphthyl cation: singlet or triplet? The Journal of Chemical Physics. 140: 114312. PMID 24655185 DOI: 10.1063/1.4868485 |
0.619 |
|
| 2014 |
Dutta AK, Dar M, Vaval N, Pal S. Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation. The Journal of Physical Chemistry. A. 118: 1350-62. PMID 24502288 DOI: 10.1021/Jp409218C |
0.642 |
|
| 2014 |
Pathak H, Sasmal S, Nayak MK, Vaval N, Pal S. Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules Physical Review a - Atomic, Molecular, and Optical Physics. 90. DOI: 10.1103/Physreva.90.062501 |
0.41 |
|
| 2014 |
Pathak H, Ghosh A, Sahoo BK, Das BP, Vaval N, Pal S. Relativistic equation-of-motion coupled-cluster method for the double-ionization potentials of closed-shell atoms Physical Review a - Atomic, Molecular, and Optical Physics. 90. DOI: 10.1103/Physreva.90.010501 |
0.399 |
|
| 2014 |
Pathak H, Sahoo BK, Das BP, Vaval N, Pal S. Relativistic equation-of-motion coupled-cluster method: Application to closed-shell atomic systems Physical Review a - Atomic, Molecular, and Optical Physics. 89. DOI: 10.1103/Physreva.89.042510 |
0.393 |
|
| 2014 |
Das M, Sahoo BK, Pal S. Relativistic spectroscopy of plasma-embedded Li-like systems with screening effects in two-body Debye potentials Journal of Physics B: Atomic, Molecular and Optical Physics. 47. DOI: 10.1088/0953-4075/47/17/175701 |
0.317 |
|
| 2014 |
Sajeev Y, Ghosh A, Vaval N, Pal S. Coupled cluster methods for autoionisation resonances International Reviews in Physical Chemistry. 33: 397-425. DOI: 10.1080/0144235X.2014.935585 |
0.42 |
|
| 2014 |
Manzoor D, Pal S. Hydrogen Atom Chemisorbed Gold Clusters as Highly Active Catalysts for Oxygen Activation and CO Oxidation The Journal of Physical Chemistry C. 118: 30057-30062. DOI: 10.1021/Jp510488V |
0.384 |
|
| 2014 |
Das S, Pal S, Krishnamurty S. Dinitrogen activation by silicon and phosphorus doped aluminum clusters Journal of Physical Chemistry C. 118: 19869-19878. DOI: 10.1021/Jp505700A |
0.42 |
|
| 2014 |
Manzoor D, Krishnamurty S, Pal S. Effect of silicon doping on the reactivity and catalytic activity of gold clusters Journal of Physical Chemistry C. 118: 7501-7507. DOI: 10.1021/Jp501611T |
0.369 |
|
| 2014 |
Dutta AK, Gupta J, Vaval N, Pal S. Intermediate Hamiltonian Fock space multireference coupled cluster approach to core excitation spectra Journal of Chemical Theory and Computation. 10: 3656-3668. DOI: 10.1021/ct500285e |
0.583 |
|
| 2014 |
Dutta AK, Gupta J, Pathak H, Vaval N, Pal S. Partitioned EOMEA-MBPT(2): An efficient N 5 scaling method for calculation of electron affinities Journal of Chemical Theory and Computation. 10: 1923-1933. DOI: 10.1021/ct4009409 |
0.539 |
|
| 2014 |
Sharma V, Dixit M, Satsangi VR, Dass S, Pal S, Shrivastav R. Photoelectrochemical splitting of water with nanocrystalline Zn 1-xMnxO thin films: First-principle DFT computations supporting the systematic experimental endeavor International Journal of Hydrogen Energy. 39: 3637-3648. DOI: 10.1016/J.Ijhydene.2013.12.150 |
0.585 |
|
| 2014 |
Bhattacharya D, Vaval N, Pal S. Electronic transition dipole moment: A semi-biorthogonal approach within valence universal coupled cluster framework International Journal of Quantum Chemistry. 114: 1212-1219. DOI: 10.1002/Qua.24691 |
0.383 |
|
| 2013 |
Dutta AK, Vaval N, Pal S. Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation. Journal of Chemical Theory and Computation. 9: 4313-31. PMID 26589151 DOI: 10.1021/Ct400316M |
0.626 |
|
| 2013 |
Kumar K, Dixit M, Khire J, Pal S. Atomistic details of effect of disulfide bond reduction on active site of Phytase B from Aspergillus niger: A MD Study. Bioinformation. 9: 963-7. PMID 24391358 DOI: 10.6026/97320630009963 |
0.579 |
|
| 2013 |
Dutta AK, Pal S, Ghosh D. Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods. The Journal of Chemical Physics. 139: 124116. PMID 24089759 DOI: 10.1063/1.4821936 |
0.607 |
|
| 2013 |
Das S, Shedge SV, Pal S. Critical study of the charge transfer parameter for the calculation of interaction energy using the local hard-soft acid-base principle. The Journal of Physical Chemistry. A. 117: 10933-43. PMID 24066610 DOI: 10.1021/Jp407070H |
0.32 |
|
| 2013 |
Ghosh A, Karne A, Pal S, Vaval N. CAP/EOM-CCSD method for the study of potential curves of resonant states. Physical Chemistry Chemical Physics : Pccp. 15: 17915-21. PMID 24045722 DOI: 10.1039/C3Cp52552J |
0.342 |
|
| 2013 |
Gupta J, Vaval N, Pal S. A Lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory. The Journal of Chemical Physics. 139: 074108. PMID 23968073 DOI: 10.1063/1.4817943 |
0.407 |
|
| 2013 |
Ghosh A, Pal S, Vaval N. Study of interatomic Coulombic decay of Ne(H2O)n (n = 1,3) clusters using equation-of-motion coupled-cluster method. The Journal of Chemical Physics. 139: 064112. PMID 23947848 DOI: 10.1063/1.4817966 |
0.42 |
|
| 2013 |
Das S, Pal S, Krishnamurty S. Understanding the site selectivity in small-sized neutral and charged Al(n) (4 ≤ N ≤ 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption. The Journal of Physical Chemistry. A. 117: 8691-702. PMID 23672406 DOI: 10.1021/Jp403109S |
0.394 |
|
| 2013 |
Bhattacharya D, Vaval N, Pal S. Electronic transition dipole moments and dipole oscillator strengths within Fock-space multi-reference coupled cluster framework: an efficient and novel approach. The Journal of Chemical Physics. 138: 094108. PMID 23485278 DOI: 10.1063/1.4793277 |
0.409 |
|
| 2013 |
Ghosh A, Pal S, Vaval N. Interatomic Coulombic decay in (n= 2–3) clusters using CAP/EOM-CCSD method Molecular Physics. 112: 669-673. DOI: 10.1080/00268976.2013.852263 |
0.417 |
|
| 2013 |
Pandey M, Chowdhury PS, Dutta AK, Kumar P, Pal S. A highly concise and practical route to clavaminols, sphinganine and (+)-spisulosine via indium mediated allylation of α-hydrazino aldehyde and a theoretical insight into the stereochemical aspects of the reaction Rsc Advances. 3: 15442-15448. DOI: 10.1039/C3Ra43048K |
0.553 |
|
| 2013 |
Manzoor D, Pal S, Krishnamurty S. Influence of charge and ligand on the finite temperature behavior of gold clusters: A BOMD study on Au6 cluster Journal of Physical Chemistry C. 117: 20982-20990. DOI: 10.1021/Jp407081M |
0.395 |
|
| 2013 |
Heidari I, Vaval N, Pal S, Kanhere D. Polarizability of few electron quantum dots: Extended coupled-cluster response approach Chemical Physics Letters. 555: 263-267. DOI: 10.1016/J.Cplett.2012.10.071 |
0.365 |
|
| 2013 |
Gupta J, Manohar P, Ghosh A, Vaval N, Pal S. Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study Chemical Physics. 417: 45-51. DOI: 10.1016/J.Chemphys.2013.03.012 |
0.437 |
|
| 2013 |
KULKARNI BS, MISHRA D, PAL S. Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study Journal of Chemical Sciences. 125: 1247-1258. DOI: 10.1007/S12039-013-0469-8 |
0.325 |
|
| 2013 |
Bhattacharya S, Vaval N, Pal S. Fock space multireference coupled cluster theory: Study of shape resonance International Journal of Quantum Chemistry. 113: 1690-1695. DOI: 10.1002/Qua.24387 |
0.369 |
|
| 2013 |
Chavan SP, Garai S, Dutta AK, Pal S. ChemInform Abstract: Friedel-Crafts Acylation Reactions Using Esters. Cheminform. 44: no-no. DOI: 10.1002/CHIN.201317059 |
0.472 |
|
| 2012 |
Dutta AK, Vaval N, Pal S. NOx Catalyzed Pathway of Stratospheric Ozone Depletion: A Coupled Cluster Investigation. Journal of Chemical Theory and Computation. 8: 1895-901. PMID 26593823 DOI: 10.1021/Ct300209S |
0.657 |
|
| 2012 |
Kale SS, Kotmale AS, Dutta AK, Pal S, Rajamohanan PR, Sanjayan GJ. Conformational modulation of Ant-Pro oligomers using chirality alteration of proline residues. Organic & Biomolecular Chemistry. 10: 8426-33. PMID 23001178 DOI: 10.1039/C2Ob26132D |
0.542 |
|
| 2012 |
Banik S, Pal S, Prasad MD. Vibrational multi-reference coupled cluster theory in bosonic representation. The Journal of Chemical Physics. 137: 114108. PMID 22998250 DOI: 10.1063/1.4753422 |
0.699 |
|
| 2012 |
Ghosh A, Vaval N, Pal S. Equation-of-motion coupled-cluster method for the study of shape resonance. The Journal of Chemical Physics. 136: 234110. PMID 22779584 DOI: 10.1063/1.4729464 |
0.38 |
|
| 2012 |
Dixit M, Adit Maark T, Ghatak K, Ahuja R, Pal S. Scandium-Decorated MOF-5 as Potential Candidates for Room-Temperature Hydrogen Storage: A Solution for the Clustering Problem in MOFs The Journal of Physical Chemistry C. 116: 17336-17342. DOI: 10.1021/Jp302852H |
0.637 |
|
| 2012 |
Shedge SV, Pal S, Köster AM. Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P 4 and adamantane Chemical Physics Letters. 552: 146-150. DOI: 10.1016/J.Cplett.2012.09.045 |
0.344 |
|
| 2012 |
Joshi SP, Dutta AK, Pal S, Vaval N. Extended coupled cluster for Raman and infrared spectra of small molecules Chemical Physics. 403: 25-32. DOI: 10.1016/J.Chemphys.2012.04.017 |
0.64 |
|
| 2012 |
Ghosh A, Gupta J, Pal S, Vaval N. Constrained variational approach for energy derivatives in Intermediate Hamiltonian Fock-space coupled-cluster theory Chemical Physics. 401: 45-49. DOI: 10.1016/J.Chemphys.2011.10.018 |
0.435 |
|
| 2012 |
De HS, Krishnamurty S, Pal S. A first principle investigation on the thermal stability of a golden fullerene: A case study of Au32 Catalysis Today. 198: 106-109. DOI: 10.1016/J.Cattod.2012.04.072 |
0.39 |
|
| 2012 |
RAVICHANDRAN L, BHATTACHARYA D, VAVAL N, PAL S. Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals# Journal of Chemical Sciences. 124: 223-232. DOI: 10.1007/S12039-012-0220-X |
0.432 |
|
| 2012 |
Shedge SV, Joshi SP, Pal S. Behaviour of density functional theory for electric response properties at distorted geometries of molecules Theoretical Chemistry Accounts. 131: 1-10. DOI: 10.1007/S00214-012-1094-1 |
0.392 |
|
| 2012 |
Chavan SP, Garai S, Dutta AK, Pal S. Friedel-Crafts Acylation Reactions Using Esters European Journal of Organic Chemistry. 2012: 6841-6845. DOI: 10.1002/Ejoc.201201181 |
0.57 |
|
| 2011 |
Ravichandran L, Vaval N, Pal S. Effect of Triples to Dipole Moments in Fock-Space Multireference Coupled Cluster Method. Journal of Chemical Theory and Computation. 7: 876-83. PMID 26606338 DOI: 10.1021/Ct1007263 |
0.396 |
|
| 2011 |
Mishra D, Pal S, Krishnamurty S. Understanding the molecular conformations of Na- dimyristoylphosphatidylglycerol (DMPG) using DFT-based method Molecular Simulation. 37: 953-963. DOI: 10.1080/08927022.2011.582105 |
0.315 |
|
| 2011 |
Kulkarni BS, Krishnamurty S, Pal S. Size- and shape-sensitive reactivity behavior of Al n (n = 2-5, 13, 30, and 100) clusters toward the N 2 molecule: A first-principles investigation Journal of Physical Chemistry C. 115: 14615-14623. DOI: 10.1021/Jp203452A |
0.4 |
|
| 2011 |
De HS, Krishnamurty S, Mishra D, Pal S. Finite temperature behavior of gas phase neutral Au n (3 ≤ n ≤ 10) Clusters: A First Principles Investigation Journal of Physical Chemistry C. 115: 17278-17285. DOI: 10.1021/Jp2023605 |
0.379 |
|
| 2011 |
Dixit M, Maark TA, Pal S. Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5 International Journal of Hydrogen Energy. 36: 10816-10827. DOI: 10.1016/J.Ijhydene.2011.05.165 |
0.618 |
|
| 2011 |
Shedge SV, Pal S, Köster AM. Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability Chemical Physics Letters. 510: 185-190. DOI: 10.1016/J.Cplett.2011.05.032 |
0.372 |
|
| 2010 |
Banik S, Pal S, Prasad MD. Calculation of Dipole Transition Matrix Elements and Expectation Values by Vibrational Coupled Cluster Method. Journal of Chemical Theory and Computation. 6: 3198-204. PMID 26616781 DOI: 10.1021/Ct1003669 |
0.713 |
|
| 2010 |
Saha S, Roy RK, Pal S. CDASE--a reliable scheme to explain the reactivity sequence between Diels-Alder pairs. Physical Chemistry Chemical Physics : Pccp. 12: 9328-38. PMID 20601981 DOI: 10.1039/B925441B |
0.596 |
|
| 2010 |
Shedge SV, Carmona-Espíndola J, Pal S, Köster AM. Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed Kohn-Sham method: case study of the polarizabilities of disubstituted azoarene molecules. The Journal of Physical Chemistry. A. 114: 2357-64. PMID 20088563 DOI: 10.1021/Jp909966F |
0.391 |
|
| 2010 |
Pal S. Fock space multi-reference coupled-cluster method for energies and energy derivatives Molecular Physics. 108: 3033-3042. DOI: 10.1080/00268976.2010.522205 |
0.413 |
|
| 2010 |
Sekhar De H, Krishnamurty S, Pal S. Understanding the reactivity properties of Aun (6 ≤ n ≤ 13) Clusters using density functional theory based reactivity descriptors Journal of Physical Chemistry C. 114: 6690-6703. DOI: 10.1021/Jp1004852 |
0.431 |
|
| 2010 |
Kulkarni BS, Krishnamurty S, Pal S. Probing Lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: A periodic density functional study Journal of Molecular Catalysis a: Chemical. 329: 36-43. DOI: 10.1016/J.Molcata.2010.06.014 |
0.347 |
|
| 2010 |
Theis D, Khait YG, Pal S, Hoffmann MR. Molecular electric dipole moments using the GVVPT2 variant of multireference perturbation theory Chemical Physics Letters. 487: 116-121. DOI: 10.1016/J.Cplett.2010.01.003 |
0.387 |
|
| 2010 |
Kulkarni BS, Krishnamurty S, Pal S. Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction Chemical Physics Letters. 484: 374-379. DOI: 10.1016/J.Cplett.2009.11.041 |
0.304 |
|
| 2009 |
Bag A, Manohar PU, Vaval N, Pal S. First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach. The Journal of Chemical Physics. 131: 024102. PMID 19603965 DOI: 10.1063/1.3167796 |
0.377 |
|
| 2009 |
De HS, Krishnamurty S, Pal S. Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters Journal of Physical Chemistry C. 113: 7101-7106. DOI: 10.1021/Jp9001884 |
0.377 |
|
| 2009 |
Mishra D, Pal S. Ionization potential and structure relaxation of adenine, thymine, guanine and cytosine bases and their base pairs: A quantification of reactive sites Journal of Molecular Structure: Theochem. 902: 96-102. DOI: 10.1016/J.Theochem.2009.02.018 |
0.348 |
|
| 2009 |
Eliav E, Borschevsky A, Shamasundar KR, Pal S, Kaldor U. Intermediate Hamiltonian Hilbert space coupled cluster method: Theory and pilot application International Journal of Quantum Chemistry. 109: 2909-2915. DOI: 10.1002/Qua.22155 |
0.426 |
|
| 2009 |
Ravichandran L, Vaval N, Pal S. Magnetizability of doublet radicals using fock space multi-reference coupled cluster method International Journal of Quantum Chemistry. 109: 2191-2198. DOI: 10.1002/Qua.22093 |
0.4 |
|
| 2008 |
Banik S, Pal S, Prasad MD. Calculation of vibrational energy of molecule using coupled cluster linear response theory in bosonic representation: convergence studies. The Journal of Chemical Physics. 129: 134111. PMID 19045082 DOI: 10.1063/1.2982502 |
0.717 |
|
| 2008 |
Sophy KB, Shedge SV, Pal S. Noniterative density functional response approach: application to nonlinear optical properties of p-nitroaniline and its methyl-substituted derivatives. The Journal of Physical Chemistry. A. 112: 11266-72. PMID 18844334 DOI: 10.1021/Jp806204Q |
0.354 |
|
| 2007 |
Sophy KB, Calaminici P, Pal S. Density Functional Static Dipole Polarizability and First-Hyperpolarizability Calculations of Nan (n = 2, 4, 6, 8) Clusters Using an Approximate CPKS Method and its Comparison with MP2 Calculations. Journal of Chemical Theory and Computation. 3: 716-27. PMID 26627389 DOI: 10.1021/Ct6003627 |
0.409 |
|
| 2007 |
Heidari I, Pal S, Pujari BS, Kanhere DG. Electronic structure of spherical quantum dots using coupled cluster method. The Journal of Chemical Physics. 127: 114708. PMID 17887871 DOI: 10.1063/1.2768523 |
0.412 |
|
| 2007 |
Gupta N, Garg R, Shah KK, Tanwar A, Pal S. Deprotonation of 1,2-dialkylpyridinium ions: a DFT study of reactivity and site selectivity. The Journal of Physical Chemistry. A. 111: 8823-8. PMID 17705354 DOI: 10.1021/Jp072812O |
0.312 |
|
| 2007 |
Kar R, Chandrakumar KR, Pal S. The influence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes. The Journal of Physical Chemistry. A. 111: 375-83. PMID 17214475 DOI: 10.1021/Jp065580M |
0.3 |
|
| 2007 |
Bag A, Pal S, Manohar PU. Analytical Dipole Moments and Dipole Polarizabilities of Oxygen Mono-Fluoride and Nitrogen Dioxide: A Constrained Variational Response to Fock-Space Multi-Reference Coupled-Cluster Method Computing Letters. 3: 351-358. DOI: 10.1163/157404007782913381 |
0.4 |
|
| 2007 |
Manohar PU, Pal S. Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory Chemical Physics Letters. 438: 321-325. DOI: 10.1016/J.Cplett.2007.02.075 |
0.411 |
|
| 2007 |
Kulkarni BS, Tanwar A, Pal S. Reactivity descriptors and electron density analysis for ligand chemistry: A case study of 2,2′-bipyridine and its analogues Journal of Chemical Sciences. 119: 489-499. DOI: 10.1007/S12039-007-0062-0 |
0.323 |
|
| 2006 |
Tanwar A, Bagchi B, Pal S. Interaction induced shifts in O-H stretching frequency of water in halide-ion water clusters: a microscopic approach with a bond descriptor. The Journal of Chemical Physics. 125: 214304. PMID 17166018 DOI: 10.1063/1.2400225 |
0.352 |
|
| 2006 |
Tanwar A, Pal S, Ranjan Roy D, Kumar Chattaraj P. Minimum magnetizability principle. The Journal of Chemical Physics. 125: 056101. PMID 16942262 DOI: 10.1063/1.2227381 |
0.362 |
|
| 2006 |
Fischer G, Goursot A, Coq B, Delahay G, Pal S. Theoretical study of N2O reduction by CO in Fe-BEA Zeolite. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1795-801. PMID 16847843 DOI: 10.1002/Cphc.200600228 |
0.336 |
|
| 2006 |
Shetty S, Kar R, Kanhere DG, Pal S. Intercluster reactivity of metalloaromatic and antiaromatic compounds and their applications in molecular electronics: a theoretical investigation. The Journal of Physical Chemistry. A. 110: 252-6. PMID 16392862 DOI: 10.1021/Jp053818L |
0.368 |
|
| 2006 |
Manohar PU, Vaval N, Pal S. Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications Journal of Molecular Structure: Theochem. 768: 91-96. DOI: 10.1016/J.Theochem.2006.05.022 |
0.426 |
|
| 2006 |
Pal S, Sajeev Y, Vaval N. Analytically continued Fock space multi-reference coupled-cluster theory: Application to the shape resonance Chemical Physics. 329: 283-289. DOI: 10.1016/J.Chemphys.2006.07.002 |
0.399 |
|
| 2005 |
Davis D, Sreekumar K, Sajeev Y, Pal S. Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: An ab initio study. The Journal of Physical Chemistry. B. 109: 14093-101. PMID 16852770 DOI: 10.1021/Jp051355D |
0.33 |
|
| 2005 |
Sajeev Y, Santra R, Pal S. Correlated complex independent particle potential for calculating electronic resonances. The Journal of Chemical Physics. 123: 204110. PMID 16351243 DOI: 10.1063/1.2130338 |
0.378 |
|
| 2005 |
Shetty S, Pal S, Kanhere DG, Goursot A. Structural, electronic, and bonding properties of zeolite Sn-beta: a periodic density functional theory study. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 518-23. PMID 16187377 DOI: 10.1002/Chem.200500487 |
0.343 |
|
| 2005 |
Sajeev Y, Santra R, Pal S. Analytically continued Fock space multireference coupled-cluster theory: application to the 2Pi(g) shape resonance in e-N2 scattering. The Journal of Chemical Physics. 122: 234320. PMID 16008454 DOI: 10.1063/1.1938887 |
0.424 |
|
| 2005 |
Vaval N, Manohar P, Pal S. Electronic Spectra and Ionization Potentials of Halogen Oxides Using the Fock Space Coupled-Cluster Method Collection of Czechoslovak Chemical Communications. 70: 851-863. DOI: 10.1135/Cccc20050851 |
0.368 |
|
| 2005 |
Sajeev Y, Pal S. A general formalism of the Fock space multireference coupled cluster method for investigating molecular electronic resonances Molecular Physics. 103: 2267-2275. DOI: 10.1080/00268970500084158 |
0.412 |
|
| 2005 |
Datta A, Pal S. Effects of conjugation length and donor–acceptor functionalization on the non-linear optical properties of organic push–pull molecules using density functional theory Journal of Molecular Structure: Theochem. 715: 59-64. DOI: 10.1016/J.Theochem.2004.10.054 |
0.343 |
|
| 2005 |
Horný Ľ, Schaefer HF, Hubač I, Pal S. On the single-root approach within the framework of coupled-cluster theory in Fock space Chemical Physics. 315: 240-250. DOI: 10.1016/J.Chemphys.2005.03.020 |
0.386 |
|
| 2005 |
Tanwar A, Pal S. Separability of local reactivity descriptors Journal of Chemical Sciences. 117: 497-505. DOI: 10.1007/Bf02708355 |
0.306 |
|
| 2004 |
Shamasundar KR, Asokan S, Pal S. A constrained variational approach for energy derivatives in Fock-space multireference coupled-cluster theory. The Journal of Chemical Physics. 120: 6381-98. PMID 15267527 DOI: 10.1063/1.1652436 |
0.374 |
|
| 2004 |
Sajeev Y, Mishra MK, Vaval N, Pal S. Fock space multireference coupled cluster calculations based on an underlying bivariational self-consistent field on Auger and shape resonances. The Journal of Chemical Physics. 120: 67-72. PMID 15267262 DOI: 10.1063/1.1630025 |
0.382 |
|
| 2004 |
Pal S, Vaval N. Electric properties of molecules using stationary coupled-cluster method Journal of Computational Methods in Sciences and Engineering. 4: 721-736. DOI: 10.3233/Jcm-2004-4412 |
0.398 |
|
| 2004 |
Havenith RWA, Fowler PW, Steiner E, Shetty S, Kanhere D, Pal S. Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron counting Physical Chemistry Chemical Physics. 6: 285-288. DOI: 10.1039/B311559N |
0.346 |
|
| 2004 |
Shetty S, Kanhere DG, Pal S. Metallo-Antiaromatic Al4Na4 and Al4Na-3 Compounds: A Theoretical Investigation. Cheminform. 35. DOI: 10.1021/Jp0370122 |
0.378 |
|
| 2004 |
Sophy K, Pal S. Electric properties of BH, CO and H2O molecules by density functional response approach Journal of Molecular Structure: Theochem. 676: 89-95. DOI: 10.1016/J.Theochem.2004.03.002 |
0.373 |
|
| 2004 |
Vaval N, Pal S. A fully relaxed extended coupled-cluster approach for molecular properties Chemical Physics Letters. 398: 194-200. DOI: 10.1016/J.Cplett.2004.09.054 |
0.414 |
|
| 2004 |
Manohar PU, Vaval N, Pal S. Extended coupled-cluster approach for magnetizabilities of small molecules Chemical Physics Letters. 387: 442-447. DOI: 10.1016/J.Cplett.2004.02.050 |
0.426 |
|
| 2003 |
Ajitha D, Hirao K, Pal S. Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach Collection of Czechoslovak Chemical Communications. 68: 47-60. DOI: 10.1135/Cccc20030047 |
0.564 |
|
| 2003 |
Sophy KB, Pal S. Density functional response approach for the linear and nonlinear electric properties of molecules The Journal of Chemical Physics. 118: 10861-10866. DOI: 10.1063/1.1576213 |
0.362 |
|
| 2003 |
Shetty S, Pal S, Kanhere DG. A study of electronic and bonding properties of Sn doped Li[sub n] clusters and aluminum based binary clusters through electron localization function The Journal of Chemical Physics. 118: 7288. DOI: 10.1063/1.1562944 |
0.403 |
|
| 2003 |
Chandrakumar KRS, Pal S. Study of Local Hard−Soft Acid−Base Principle: Effects of Basis Set, Electron Correlation, and the Electron Partitioning Method The Journal of Physical Chemistry A. 107: 5755-5762. DOI: 10.1021/Jp027819E |
0.356 |
|
| 2002 |
Sudrik SG, Chavan SP, Chandrakumar KR, Pal S, Date SK, Chavan SP, Sonawane HR. Microwave specific Wolff rearrangement of alpha-diazoketones and its relevance to the nonthermal and thermal effect. The Journal of Organic Chemistry. 67: 1574-9. PMID 11871889 DOI: 10.1021/Jo010951A |
0.307 |
|
| 2002 |
Shamasundar K, Pal S. Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach International Journal of Molecular Sciences. 3: 710-732. DOI: 10.3390/I3060710 |
0.399 |
|
| 2002 |
Pal S. Special Issue on Recent Advances in Coupled Cluster Theory International Journal of Molecular Sciences. 3: 445-446. DOI: 10.3390/I3050445 |
0.407 |
|
| 2002 |
Chandrakumar K, Pal S. The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study International Journal of Molecular Sciences. 3: 324-337. DOI: 10.3390/I3040324 |
0.356 |
|
| 2002 |
Chandrakumar KRS, Pal S. A Systematic Study on the Reactivity of Lewis Acid−Base Complexes through the Local Hard−Soft Acid−Base Principle The Journal of Physical Chemistry A. 106: 11775-11781. DOI: 10.1021/Jp026062O |
0.324 |
|
| 2002 |
Chandrakumar K, Pal S. DFT and local reactivity descriptor studies on the nitrogen sorption selectivity from air by sodium and calcium exchanged zeolite-A Colloids and Surfaces a: Physicochemical and Engineering Aspects. 205: 127-138. DOI: 10.1016/S0927-7757(01)01145-1 |
0.333 |
|
| 2001 |
Vaval N, Kumar A, Pal S. Extended Coupled Cluster Approach for Molecular Properties: Study of H2O and HF Complexes International Journal of Molecular Sciences. 2: 89-102. DOI: 10.3390/I2020089 |
0.436 |
|
| 2001 |
Roy RK, Hirao K, Krishnamurty S, Pal S. Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge Journal of Chemical Physics. 115: 2901-2907. DOI: 10.1063/1.1386699 |
0.643 |
|
| 2001 |
Shamasundar KR, Pal S. Erratum: “Development of an efficient linear response approach to the Hilbert space multireference coupled-cluster theory” [J. Chem. Phys. 114, 1981 (2001)] The Journal of Chemical Physics. 115: 1979-1979. DOI: 10.1063/1.1383588 |
0.364 |
|
| 2001 |
Ajitha D, Pal S. Dipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach The Journal of Chemical Physics. 114: 3380-3384. DOI: 10.1063/1.1343901 |
0.396 |
|
| 2001 |
Shamasundar KR, Pal S. Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory The Journal of Chemical Physics. 114: 1981-1988. DOI: 10.1063/1.1336565 |
0.407 |
|
| 2001 |
Chandrakumar KRS, Pal S. A Novel Theoretical Model for Molecular Recognition of Multiple-Site Interacting Systems Using Density Response Functions The Journal of Physical Chemistry B. 105: 4541-4544. DOI: 10.1021/Jp010128I |
0.312 |
|
| 2001 |
Vaval N, Pal S. Study of constant term for electron–molecule scattering: F2, H2CO and H2O target examples Chemical Physics Letters. 345: 319-324. DOI: 10.1016/S0009-2614(01)00894-6 |
0.323 |
|
| 2000 |
Krishnamurty S, Pal S. Intermolecular Reactivity Trends Using the Concept of Group Softness The Journal of Physical Chemistry A. 104: 7639-7645. DOI: 10.1021/Jp0010280 |
0.31 |
|
| 2000 |
Hazra AB, Pal S. Weak interaction between HCHY (Y = O, S) and LiCl: A theoretical study Journal of Molecular Structure: Theochem. 497: 157-163. DOI: 10.1016/S0166-1280(99)00266-3 |
0.34 |
|
| 1999 |
Ajitha D, Pal S. Erratum: “Z-vector formalism for the Fock space multireference couple cluster method: Elimination of the response of the highest valence sector amplitudes” [J. Chem. Phys. 111, 3832 (1999)] The Journal of Chemical Physics. 111: 9892-9892. DOI: 10.1063/1.480330 |
0.389 |
|
| 1999 |
Vaval N, Pal S. Adiabatic states of ozone using Fock space multireference coupled cluster method The Journal of Chemical Physics. 111: 4051-4055. DOI: 10.1063/1.479706 |
0.44 |
|
| 1999 |
Ajitha D, Pal S. Z-vector formalism for the Fock space multireference coupled cluster method: Elimination of the response of the highest valence sector amplitudes The Journal of Chemical Physics. 111: 3832-3836. DOI: 10.1063/1.479686 |
0.388 |
|
| 1999 |
Watanabe N, Ten-no S, Pal S, Iwata S, Udagawa Y. Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model The Journal of Chemical Physics. 111: 827-832. DOI: 10.1063/1.479369 |
0.364 |
|
| 1999 |
Roy RK, Pal S, Hirao K. On non-negativity of Fukui function indices The Journal of Chemical Physics. 110: 8236-8245. DOI: 10.1063/1.478792 |
0.639 |
|
| 1999 |
Ajitha D, Vaval N, Pal S. Multireference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results The Journal of Chemical Physics. 110: 2316-2322. DOI: 10.1063/1.477967 |
0.387 |
|
| 1999 |
Deka RC, Vetrivel R, Pal S. Application of Hard−Soft Acid−Base Principle To Study Brönsted Acid Sites in Zeolite Clusters: A Quantum Chemical Study The Journal of Physical Chemistry A. 103: 5978-5982. DOI: 10.1021/Jp984267K |
0.367 |
|
| 1999 |
Ajitha D, Pal S. Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method Chemical Physics Letters. 309: 457-462. DOI: 10.1016/S0009-2614(99)00702-2 |
0.429 |
|
| 1999 |
Vaval N, Pal S. Molecular property calculations for excited states using a multireference coupled-cluster approach Chemical Physics Letters. 300: 125-130. DOI: 10.1016/S0009-2614(98)01331-1 |
0.386 |
|
| 1999 |
Ten-no S, Iwata S, Pal S, Mukherjee D. Generalization of coupled-cluster response theory to multireference expansion spaces: application of the coupled-cluster singles and doubles effective Hamiltonian Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 102: 252-261. DOI: 10.1007/S002140050496 |
0.597 |
|
| 1998 |
Roy RK, Krishnamurti S, Geerlings P, Pal S. Local Softness and Hardness Based Reactivity Descriptors for Predicting Intra- and Intermolecular Reactivity Sequences: Carbonyl Compounds The Journal of Physical Chemistry A. 102: 3746-3755. DOI: 10.1021/Jp973450V |
0.663 |
|
| 1998 |
Krishnamurty S, Pal S, Vetrivel R, Chandra AK, Goursot A, Fajula F. The influence of the geometric parameters on the electronic properties of faujasite cluster models as derived from density functional theory and Hartree Fock-self consistent field methods Journal of Molecular Catalysis a: Chemical. 129: 287-295. DOI: 10.1016/S1381-1169(97)00191-X |
0.324 |
|
| 1998 |
Krishnamurty S, Pal S, Vetrivel R. The influence of the nature and size of the cluster models on the electronic properties of zeolites in molecular modelling studies Studies in Surface Science and Catalysis. 113: 321-327. DOI: 10.1016/S0167-2991(98)80303-0 |
0.398 |
|
| 1998 |
Basu Kumar A, Vaval N, Pal S. An extended coupled-cluster functional for molecular properties: study of an analytical and numerical approach Chemical Physics Letters. 295: 189-194. DOI: 10.1016/S0009-2614(98)00957-9 |
0.414 |
|
| 1998 |
Vaval N, Pal S, Mukherjee D. Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 100-105. DOI: 10.1007/S002140050310 |
0.597 |
|
| 1997 |
Ajitha D, Pal S. Time-dependent multireference coupled-cluster-based response approach for evaluating dynamic properties Physical Review A. 56: 2658-2664. DOI: 10.1103/Physreva.56.2658 |
0.378 |
|
| 1997 |
Krishnamurty S, Roy RK, Vetrivel R, Iwata S, Pal S. The Local Hard−Soft Acid−Base Principle: A Critical Study The Journal of Physical Chemistry A. 101: 7253-7257. DOI: 10.1021/Jp970431C |
0.627 |
|
| 1996 |
Vaval N, Pal S. Stationary coupled-cluster approaches to molecular properties: A comparative study Physical Review A. 54: 250-258. PMID 9913475 DOI: 10.1103/Physreva.54.250 |
0.383 |
|
| 1996 |
Pal S, Sabane SC. Correlated static‐exchange interaction for electron–molecule scattering: Case study for LiH and H2 The Journal of Chemical Physics. 104: 9779-9782. DOI: 10.1063/1.471739 |
0.351 |
|
| 1996 |
Ghose KB, Piecuch P, Pal S, Adamowicz L. State-selective multireference coupled-cluster theory: In pursuit of property calculation Journal of Chemical Physics. 104: 6582-6589. DOI: 10.1063/1.471378 |
0.62 |
|
| 1996 |
Pal S, Chandra A, Roy R. Behaviour of operational hardness: a critical study Journal of Molecular Structure: Theochem. 361: 57-61. DOI: 10.1016/0166-1280(95)04302-0 |
0.57 |
|
| 1995 |
Roy RK, Pal S. Chemical Potential and Hardness for Open Shell Radicals: Model for the Corresponding Anions The Journal of Physical Chemistry. 99: 17822-17824. DOI: 10.1021/J100051A004 |
0.589 |
|
| 1995 |
Roy RK, Chandra A, Pal S. Hardness as a function of polarizability in a reaction profile Journal of Molecular Structure: Theochem. 331: 261-265. DOI: 10.1016/0166-1280(94)03880-T |
0.574 |
|
| 1995 |
Chandra A, Pal S, Limaye AC, Gadre SR. Structure, energetics and bonding of diacetylene complexes with hydrogen fluoride. A theoretical investigation Chemical Physics Letters. 247: 95-100. DOI: 10.1016/0009-2614(95)01175-4 |
0.368 |
|
| 1995 |
Chandra A, Pal S. Studies on diacetylene complexes with water and ammonia Chemical Physics Letters. 241: 399-403. DOI: 10.1016/0009-2614(95)00667-S |
0.327 |
|
| 1995 |
Pal S, Ghose KB, Meyer H. Electron correlation effects in target molecule in low-energye? + N2 scattering International Journal of Quantum Chemistry. 55: 291-297. DOI: 10.1002/Qua.560550311 |
0.314 |
|
| 1994 |
Vaval N, Ghose KB, Pal S. Nonlinear molecular properties using biorthogonal response approach The Journal of Chemical Physics. 101: 4914-4919. DOI: 10.1063/1.467413 |
0.344 |
|
| 1994 |
Ghose KB, Pal S. Influence of bond length variation on correlated static exchange potential: A case study in e−–N2 scattering The Journal of Chemical Physics. 100: 4712-4713. DOI: 10.1063/1.466260 |
0.346 |
|
| 1994 |
Roy R, Chandra AK, Pal S. Correlation of Polarizability, Hardness, and Electronegativity: Polyatomic Molecules The Journal of Physical Chemistry. 98: 10447-10450. DOI: 10.1021/J100092A011 |
0.579 |
|
| 1994 |
Pal S, Roy R, Chandra AK. Change of Hardness and Chemical Potential in Chemical Binding: A Quantitative Model The Journal of Physical Chemistry. 98: 2314-2317. DOI: 10.1021/J100060A018 |
0.594 |
|
| 1993 |
Ghose KB, Pal S, Meyer H. Correlated static–exchange interaction calculation for e−+N2 scattering using the coupled cluster techniquea) The Journal of Chemical Physics. 99: 945-949. DOI: 10.1063/1.465359 |
0.425 |
|
| 1993 |
Pal S, Vaval N, Roy R. Principle of maximum hardness: an accurate ab initio study The Journal of Physical Chemistry. 97: 4404-4406. DOI: 10.1021/J100119A025 |
0.608 |
|
| 1993 |
Chakrabarti P, Pal S. Difference in the energies of interactions at the binding sites in protein structures Chemical Physics Letters. 201: 24-26. DOI: 10.1016/0009-2614(93)85027-L |
0.319 |
|
| 1993 |
Vaval N, Ghose KB, Pal S, Mukherjee D. Fock-space multireference coupled-cluster theory. fourth-order corrections to the ionization potential Chemical Physics Letters. 209: 292-298. DOI: 10.1016/0009-2614(93)80110-B |
0.573 |
|
| 1993 |
Ghose KB, Nair PG, Pal S. Implementation of a stationary coupled-cluster response method Chemical Physics Letters. 211: 15-19. DOI: 10.1016/0009-2614(93)80044-P |
0.394 |
|
| 1992 |
Ghose KB, Pal S. Multireference coupled cluster calculations on CH2+ The Journal of Chemical Physics. 97: 3863-3864. DOI: 10.1063/1.462919 |
0.387 |
|
| 1990 |
Pal S. Coupled-cluster response approach: Improved variational strategy Physical Review A. 42: 4385-4387. DOI: 10.1103/Physreva.42.4385 |
0.376 |
|
| 1989 |
Pal S. Multireference coupled-cluster response approach for the calculation of static properties Physical Review A. 39: 39-42. DOI: 10.1103/Physreva.39.39 |
0.4 |
|
| 1989 |
Pal S. Linearized bivariational coupled-cluster approach: General scheme for derivation of static properties Physical Review A. 39: 2712-2714. DOI: 10.1103/Physreva.39.2712 |
0.363 |
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| 1989 |
Rittby M, Pal S, Bartlett RJ. Multireference coupled‐cluster method: Ionization potentials and excitation energies for ketene and diazomethane The Journal of Chemical Physics. 90: 3214-3220. DOI: 10.1063/1.455873 |
0.504 |
|
| 1989 |
Mukherjee D, Pal S. Use of Cluster Expansion Methods in the Open-Shell Correlation Problem Advances in Quantum Chemistry. 20: 291-373. DOI: 10.1016/S0065-3276(08)60629-2 |
0.585 |
|
| 1989 |
Pal S, Rittby M, Bartlett RJ. Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations Chemical Physics Letters. 160: 212-218. DOI: 10.1016/0009-2614(89)87584-0 |
0.473 |
|
| 1988 |
Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D. Molecular applications of multireference coupled‐cluster methods using an incomplete model space: Direct calculation of excitation energies The Journal of Chemical Physics. 88: 4357-4366. DOI: 10.1063/1.453795 |
0.628 |
|
| 1987 |
Basu-Ghose K, Pal S. Bivariational coupled-cluster method: equations for first-order property Physical Review A. 36: 1539-1543. PMID 9899034 DOI: 10.1103/Physreva.36.1539 |
0.387 |
|
| 1987 |
Pal S, Rittby M, Bartlett RJ, Sinha D, Mukherjee D. Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde Chemical Physics Letters. 137: 273-278. DOI: 10.1016/0009-2614(87)80218-X |
0.62 |
|
| 1986 |
Pal S. Bivariational coupled-cluster approach for the study of static electronic properties/emph> Physical Review A. 34: 2682-2686. DOI: 10.1103/Physreva.34.2682 |
0.415 |
|
| 1986 |
Pal S. Analysis of coupled-cluster methods for first-order static properties Physical Review A. 33: 2240-2244. DOI: 10.1103/Physreva.33.2240 |
0.401 |
|
| 1985 |
Prasad MD, Pal S, Mukherjee D. Some aspects of self-consistent propagator theories. Physical Review A. 31: 1287-1298. PMID 9895626 DOI: 10.1103/Physreva.31.1287 |
0.71 |
|
| 1985 |
Pal S. Study of approximate coupled cluster methods for first-order static properties Theoretica Chimica Acta. 68: 379-388. DOI: 10.1007/Bf00529058 |
0.358 |
|
| 1985 |
Pal S, Durga Prasad M, Mukherjee D. A variational coupled cluster theory for closed shells using a propagator modification procedure Theoretica Chimica Acta. 68: 125-138. DOI: 10.1007/Bf00527528 |
0.56 |
|
| 1984 |
Pal S, Durga Prasad M, Mukherjee D. Development of a size-consistent energy functional for open shell states Theoretica Chimica Acta. 66: 311-332. DOI: 10.1007/Bf00554787 |
0.465 |
|
| 1984 |
Pal S. Use of a unitary wavefunction in the calculation of static electronic properties Theoretica Chimica Acta. 66: 207-215. DOI: 10.1007/Bf00549670 |
0.434 |
|
| 1984 |
Pal S. A variational method to calculate static electronic properties Theoretica Chimica Acta. 66: 151-159. DOI: 10.1007/Bf00549665 |
0.385 |
|
| 1983 |
Pal S, Durga Prasad M, Mukherjee D. Use of a size-consistent energy functional in many electron theory for closed shells Theoretica Chimica Acta. 62: 523-536. DOI: 10.1007/Bf00557928 |
0.598 |
|
| 1982 |
Prasad MD, Pal S, Mukherjee D. Use of modified propagators in many-body perturbation theory Journal of the Chemical Society, Faraday Transactions 2. 78: 1743. DOI: 10.1039/F29827801743 |
0.704 |
|
| 1982 |
Pal S, Prasad MD, Mukherjee D. On certain correspondences among various coupled-cluster theories for closed-shell systems Pramana. 18: 261-270. DOI: 10.1007/Bf02847816 |
0.751 |
|
| 1980 |
Prasad MD, Pal S, Mukherjee D. An alternative definition of the electron propagator in the superoperator form and its relation to linear response theory in a coupled-cluster framework Pramana. 15: 531-543. DOI: 10.1007/Bf02848325 |
0.76 |
|
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