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

The dispersion interaction between quantum mechanics and effective fragment potential molecules

(2012) Quentin A. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water–tert-Butanol Mixtures

(2012) Michael D. Hands et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references

(2011) Tomasz Kuś et al.   JOURNAL OF CHEMICAL PHYSICS

The polarizable embedding coupled cluster method

(2011) Kristian Sneskov et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of the analytic energy gradient for the combined time-dependent density functional theory/effective fragment potential method: Application to excited-state molecular dynamics simulations

(2011) Nuwan De Silva et al.   JOURNAL OF CHEMICAL PHYSICS

Effective Fragment Potential Study of the Interaction of DNA Bases

(2011) Quentin A. Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benzene−Pyridine Interactions Predicted by the Effective Fragment Potential Method

(2011) Quentin A. Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State ofp-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method

(2011) Sarom Sok et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Shifts in Electronic Spectra of Uracil

(2011) Albert DeFusco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modeling Solvent Effects on Electronic Excited States

(2011) Albert DeFusco et al.   Journal of Physical Chemistry Letters

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

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach

(2010) Adrian W. Lange et al.   JOURNAL OF CHEMICAL PHYSICS

Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

(2010) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2010) Lyudmila V. Slipchenko   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

(2010) Pooja Arora et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2010) Dmytro Kosenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The coupled-cluster revolution

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples

(2009) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Alanine: Then There Was Water

(2009) Jonathan M. Mullin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Damping functions in the effective fragment potential method

(2009) Lyudmila V. Slipchenko† et al.   MOLECULAR PHYSICS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

(2008) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

(2008) Toni Smith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Lyudmila V. Slipchenko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS