Density‐functional thermochemistry. III. The role of exact exchange | Journal of Chemical Physics | 1993 | 81.1K |
Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 27.8K |
Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 25.2K |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 24.4K |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Journal of Chemical Physics | 2010 | 23.8K |
Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 21.3K |
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 19.3K |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals | Theoretical Chemistry Accounts | 2008 | 19.1K |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors | Molecular Physics | 1970 | 18.2K |
van der Waals Volumes and Radii | The Journal of Physical Chemistry | 1964 | 16.3K |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields | The Journal of Physical Chemistry | 1994 | 15.9K |
A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 14.5K |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy | Physical Chemistry Chemical Physics | 2005 | 14.3K |
A modified single solution method for the determination of phosphate in natural waters | Analytica Chimica Acta | 1962 | 13.8K |
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals | Journal of Chemical Physics | 1985 | 13K |
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions | Journal of Chemical Physics | 1980 | 12.8K |
A new mixing of Hartree–Fock and local density‐functional theories | Journal of Chemical Physics | 1993 | 12.3K |
NMRPipe: a multidimensional spectral processing system based on UNIX pipes | Journal of Biomolecular NMR | 1995 | 12.2K |
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules | Journal of Chemical Physics | 1972 | 11.9K |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions | Journal of Chemical Physics | 1992 | 11.9K |
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation | Journal of Chemical Theory and Computation | 2008 | 11.7K |
All-atom empirical potential for molecular modeling and dynamics studies of proteins | Journal of Physical Chemistry B | 1998 | 11.4K |
A unified formulation of the constant temperature molecular dynamics methods | Journal of Chemical Physics | 1984 | 11.3K |
Toward reliable density functional methods without adjustable parameters: The PBE0 model | Journal of Chemical Physics | 1999 | 11.2K |
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg | Journal of Chemical Physics | 1985 | 11.2K |