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Top Articles

#TitleJournalYearCitations
1A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)Chemical Physics Letters200411,492
2Electronic structure calculations on workstation computers: The program system turbomoleChemical Physics Letters19897,917
3A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters19897,448
4Results obtained with the correlation energy density functionals of becke and Lee, Yang and ParrChemical Physics Letters19896,521
5Raman spectra of pyridine adsorbed at a silver electrodeChemical Physics Letters19746,200
6Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theoryChemical Physics Letters19965,263
7Replica-exchange molecular dynamics method for protein foldingChemical Physics Letters19993,978
8Molecular rectifiersChemical Physics Letters19743,474
9Ab initio study of solvated molecules: a new implementation of the polarizable continuum modelChemical Physics Letters19963,086
10Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densitiesChemical Physics Letters19982,887
11The Grotthuss mechanismChemical Physics Letters19952,781
12Auxiliary basis sets to approximate Coulomb potentialsChemical Physics Letters19952,581
13MP2 energy evaluation by direct methodsChemical Physics Letters19882,552
14An efficient method for the evaluation of coupling coefficients in configuration interaction calculationsChemical Physics Letters19882,534
15RI-MP2: optimized auxiliary basis sets and demonstration of efficiencyChemical Physics Letters19982,469
16Natural abundance nitrogen-15 NMR by enhanced heteronuclear spectroscopyChemical Physics Letters19802,457
17An efficient second-order MC SCF method for long configuration expansionsChemical Physics Letters19852,454
18Convergence acceleration of iterative sequences. the case of scf iterationChemical Physics Letters19802,116
19Nanoengineering of optical resonancesChemical Physics Letters19982,114
20A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAuChemical Physics Letters19932,063
21Basis-set convergence in correlated calculations on Ne, N2, and H2OChemical Physics Letters19981,989
22Charge, bond order and valence in the AB initio SCF theoryChemical Physics Letters19831,904
23Theoretical studies of icosahedral C60 and some related speciesChemical Physics Letters19861,789
24Time-dependent density functional theory within the Tamm–Dancoff approximationChemical Physics Letters19991,724
25Gas-phase catalytic growth of single-walled carbon nanotubes from carbon monoxideChemical Physics Letters19991,718
26The synchronous-transit method for determining reaction pathways and locating molecular transition statesChemical Physics Letters19771,715
27The isomers of silacyclopropaneChemical Physics Letters19801,701
28The multi-configurational time-dependent Hartree approachChemical Physics Letters19901,678
29Reversible water-solubilization of single-walled carbon nanotubes by polymer wrappingChemical Physics Letters20011,659
30A direct MP2 gradient methodChemical Physics Letters19901,633
31Catalytic growth of single-walled manotubes by laser vaporizationChemical Physics Letters19951,585
32Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)Chemical Physics Letters19951,567
33The second-order approximate coupled cluster singles and doubles model CC2Chemical Physics Letters19951,564
34A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methodsChemical Physics Letters19921,561
35Ab initio study of ionic solutions by a polarizable continuum dielectric modelChemical Physics Letters19981,493
36Integral approximations for LCAO-SCF calculationsChemical Physics Letters19931,481
37Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbonsChemical Physics Letters19721,425
38Nanoscale chemical analysis by tip-enhanced Raman spectroscopyChemical Physics Letters20001,418
39Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis setsChemical Physics Letters19971,335
40Quadrupolar echo deuteron magnetic resonance spectroscopy in ordered hydrocarbon chainsChemical Physics Letters19761,323
41A new structural model for graphite oxideChemical Physics Letters19981,311
42The multi-state CASPT2 methodChemical Physics Letters19981,309
43Semi-direct algorithms for the MP2 energy and gradientChemical Physics Letters19901,228
44Fragment molecular orbital method: an approximate computational method for large moleculesChemical Physics Letters19991,189
45Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluidChemical Physics Letters19741,173
46Nano-aggregates of single-walled graphitic carbon nano-hornsChemical Physics Letters19991,144
47Vibrational frequency prediction using density functional theoryChemical Physics Letters19961,141
48Single-wall nanotubes produced by metal-catalyzed disproportionation of carbon monoxideChemical Physics Letters19961,141
49Use of approximate integrals in ab initio theory. An application in MP2 energy calculationsChemical Physics Letters19931,116
50The effect of d-functions on molecular orbital energies for hydrocarbonsChemical Physics Letters19721,042