Ab Initio Computational Theory

This area focuses on ab initio methods in computational chemistry, exploring their applications in calculating molecular properties and reaction energies. Research investigates theoretical frameworks and optimization techniques.

ab initio methods
density functional theory
computational chemistry
molecular properties
theoretical frameworks

147,031 papers

Parent topic: Advanced Catalysis and Material Science

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Papers Over Time

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Top Papers

Efficient Iterative Schemes Forab Initiototal-Energy Calculations Using A Plane-Wave Basis Set

1996 · 98,407 citations

Density‐functional Thermochemistry. III. The Role Of Exact Exchange

1993 · 90,865 citations

Efficiency Of Ab-Initio Total Energy Calculations For Metals And Semiconductors Using A Plane-Wave Basis Set

1996 · 60,847 citations

A Consistent And Accurate Ab Initio Parametrization Of Density Functional Dispersion Correction (DFT-D) For The 94 Elements H-Pu

2010 · 43,178 citations

VMD: Visual Molecular Dynamics.

1996 · 37,745 citations

Coot: Model-Building Tools For Molecular Graphics

2004 · 28,578 citations

Gaussian Basis Sets For Use In Correlated Molecular Calculations. I. The Atoms Boron Through Neon And Hydrogen

1989 · 28,122 citations

Semiempirical GGA-type Density Functional Constructed With A Long-Range Dispersion Correction

2006 · 25,942 citations

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

2007 · 25,342 citations

Balanced Basis Sets Of Split Valence, Triple Zeta Valence And Quadruple Zeta Valence Quality For H To Rn: Design And Assessment Of Accuracy

2005 · 22,955 citations

The Calculation Of Small Molecular Interactions By The Differences Of Separate Total Energies. Some Procedures With Reduced Errors

1970 · 20,075 citations

Effect Of The Damping Function In Dispersion Corrected Density Functional Theory

2011 · 19,600 citations

Self-interaction Correction To Density-Functional Approximations For Many-Electron Systems

1981 · 18,614 citations

GROMACS: High Performance Molecular Simulations Through Multi-Level Parallelism From Laptops To Supercomputers

2015 · 17,771 citations

Hybrid Functionals Based On A Screened Coulomb Potential

2003 · 15,517 citations

A Unified Formulation Of The Constant Temperature Molecular Dynamics Methods

1984 · 15,314 citations

Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model

1999 · 15,280 citations

Self‐consistent Molecular Orbital Methods. XX. A Basis Set For Correlated Wave Functions

1980 · 15,238 citations

Scalable Molecular Dynamics With NAMD

2005 · 15,147 citations

WinGXsuite For Small-Molecule Single-Crystal Crystallography

1999 · 14,864 citations