# | Title | Journal | Year | Citations |
---|
1 | A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) | Chemical Physics Letters | 2004 | 11,492 |
2 | Electronic structure calculations on workstation computers: The program system turbomole | Chemical Physics Letters | 1989 | 7,917 |
3 | A fifth-order perturbation comparison of electron correlation theories | Chemical Physics Letters | 1989 | 7,448 |
4 | Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr | Chemical Physics Letters | 1989 | 6,521 |
5 | Raman spectra of pyridine adsorbed at a silver electrode | Chemical Physics Letters | 1974 | 6,200 |
6 | Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory | Chemical Physics Letters | 1996 | 5,263 |
7 | Replica-exchange molecular dynamics method for protein folding | Chemical Physics Letters | 1999 | 3,978 |
8 | Molecular rectifiers | Chemical Physics Letters | 1974 | 3,474 |
9 | Ab initio study of solvated molecules: a new implementation of the polarizable continuum model | Chemical Physics Letters | 1996 | 3,086 |
10 | Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities | Chemical Physics Letters | 1998 | 2,887 |
11 | The Grotthuss mechanism | Chemical Physics Letters | 1995 | 2,781 |
12 | Auxiliary basis sets to approximate Coulomb potentials | Chemical Physics Letters | 1995 | 2,581 |
13 | MP2 energy evaluation by direct methods | Chemical Physics Letters | 1988 | 2,552 |
14 | An efficient method for the evaluation of coupling coefficients in configuration interaction calculations | Chemical Physics Letters | 1988 | 2,534 |
15 | RI-MP2: optimized auxiliary basis sets and demonstration of efficiency | Chemical Physics Letters | 1998 | 2,469 |
16 | Natural abundance nitrogen-15 NMR by enhanced heteronuclear spectroscopy | Chemical Physics Letters | 1980 | 2,457 |
17 | An efficient second-order MC SCF method for long configuration expansions | Chemical Physics Letters | 1985 | 2,454 |
18 | Convergence acceleration of iterative sequences. the case of scf iteration | Chemical Physics Letters | 1980 | 2,116 |
19 | Nanoengineering of optical resonances | Chemical Physics Letters | 1998 | 2,114 |
20 | A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu | Chemical Physics Letters | 1993 | 2,063 |
21 | Basis-set convergence in correlated calculations on Ne, N2, and H2O | Chemical Physics Letters | 1998 | 1,989 |
22 | Charge, bond order and valence in the AB initio SCF theory | Chemical Physics Letters | 1983 | 1,904 |
23 | Theoretical studies of icosahedral C60 and some related species | Chemical Physics Letters | 1986 | 1,789 |
24 | Time-dependent density functional theory within the Tamm–Dancoff approximation | Chemical Physics Letters | 1999 | 1,724 |
25 | Gas-phase catalytic growth of single-walled carbon nanotubes from carbon monoxide | Chemical Physics Letters | 1999 | 1,718 |
26 | The synchronous-transit method for determining reaction pathways and locating molecular transition states | Chemical Physics Letters | 1977 | 1,715 |
27 | The isomers of silacyclopropane | Chemical Physics Letters | 1980 | 1,701 |
28 | The multi-configurational time-dependent Hartree approach | Chemical Physics Letters | 1990 | 1,678 |
29 | Reversible water-solubilization of single-walled carbon nanotubes by polymer wrapping | Chemical Physics Letters | 2001 | 1,659 |
30 | A direct MP2 gradient method | Chemical Physics Letters | 1990 | 1,633 |
31 | Catalytic growth of single-walled manotubes by laser vaporization | Chemical Physics Letters | 1995 | 1,585 |
32 | Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290) | Chemical Physics Letters | 1995 | 1,567 |
33 | The second-order approximate coupled cluster singles and doubles model CC2 | Chemical Physics Letters | 1995 | 1,564 |
34 | A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods | Chemical Physics Letters | 1992 | 1,561 |
35 | Ab initio study of ionic solutions by a polarizable continuum dielectric model | Chemical Physics Letters | 1998 | 1,493 |
36 | Integral approximations for LCAO-SCF calculations | Chemical Physics Letters | 1993 | 1,481 |
37 | Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons | Chemical Physics Letters | 1972 | 1,425 |
38 | Nanoscale chemical analysis by tip-enhanced Raman spectroscopy | Chemical Physics Letters | 2000 | 1,418 |
39 | Fast evaluation of density functional exchange-correlation terms using the expansion of the electron density in auxiliary basis sets | Chemical Physics Letters | 1997 | 1,335 |
40 | Quadrupolar echo deuteron magnetic resonance spectroscopy in ordered hydrocarbon chains | Chemical Physics Letters | 1976 | 1,323 |
41 | A new structural model for graphite oxide | Chemical Physics Letters | 1998 | 1,311 |
42 | The multi-state CASPT2 method | Chemical Physics Letters | 1998 | 1,309 |
43 | Semi-direct algorithms for the MP2 energy and gradient | Chemical Physics Letters | 1990 | 1,228 |
44 | Fragment molecular orbital method: an approximate computational method for large molecules | Chemical Physics Letters | 1999 | 1,189 |
45 | Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid | Chemical Physics Letters | 1974 | 1,173 |
46 | Nano-aggregates of single-walled graphitic carbon nano-horns | Chemical Physics Letters | 1999 | 1,144 |
47 | Vibrational frequency prediction using density functional theory | Chemical Physics Letters | 1996 | 1,141 |
48 | Single-wall nanotubes produced by metal-catalyzed disproportionation of carbon monoxide | Chemical Physics Letters | 1996 | 1,141 |
49 | Use of approximate integrals in ab initio theory. An application in MP2 energy calculations | Chemical Physics Letters | 1993 | 1,116 |
50 | The effect of d-functions on molecular orbital energies for hydrocarbons | Chemical Physics Letters | 1972 | 1,042 |