4.4 Article

Effective fragment potential method in Q-CHEM: A guide for users and developers

Related references

Note: Only part of the references are listed.
Review Chemistry, Multidisciplinary

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

Mark S. Gordon et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

The dispersion interaction between quantum mechanics and effective fragment potential molecules

Quentin A. Smith et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Review Chemistry, Multidisciplinary

Excited state coupled cluster methods

Kristian Sneskov et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Article Chemistry, Physical

The polarizable embedding coupled cluster method

Kristian Sneskov et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Effective Fragment Potential Study of the Interaction of DNA Bases

Quentin A. Smith et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Benzene-Pyridine Interactions Predicted by the Effective Fragment Potential Method

Quentin A. Smith et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Solvent Effects on the Electronic Transitions of p-Nitroaniline: A QM/EFP Study

Dmytro Kosenkov et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Solvent-Induced Shifts in Electronic Spectra of Uracil

Albert DeFusco et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Effect of Solvation on the Vertical Ionization Energy of Thymine: From Microhydration to Bulk

Debashree Ghosh et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Modeling Solvent Effects on Electronic Excited States

Albert DeFusco et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)

Article Chemistry, Physical

Scrutinizing the effects of polarization in QM/MM excited state calculations

Kristian Sneskov et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Review Chemistry, Physical

Tuned Range-Separated Hybrids in Density Functional Theory

Roi Baer et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

Article Chemistry, Physical

Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization

Lyudmila V. Slipchenko

JOURNAL OF PHYSICAL CHEMISTRY A (2010)

Article Chemistry, Physical

The coupled-cluster revolution

Rodney J. Bartlett

MOLECULAR PHYSICS (2010)

Article Chemistry, Physical

Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study

Lyudmila V. Slipchenko et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

Water and Alanine: From Puddles(32) to Ponds(49)

Jonathan M. Mullin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Alanine: Then There Was Water

Jonathan M. Mullin et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Review Chemistry, Physical

Accurate Methods for Large Molecular Systems

Mark S. Gordon et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Damping functions in the effective fragment potential method

Lyudmila V. Slipchenko et al.

MOLECULAR PHYSICS (2009)

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Modeling π-π interactions with the effective fragment potential method:: The benzene dimer and substituents

Toni Smith et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer

Lyudmila V. Slipchenko et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Physical

Methanol-water mixtures: A microsolvation study using the effective fragment potential method

Ivana Adamovic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Physical

Charge transfer interaction in the effective fragment potential method

Hui Li et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Modeling styrene-styrene interactions

I Adamovic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Review Chemistry, Physical

Advances in methods and algorithms in a modern quantum chemistry program package

Yihan Shao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Multidisciplinary

Accurate description of van der Waals complexes by density functional theory including empirical corrections

S Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)