4.6 Article

Energy decomposition analysis methods for intermolecular interactions with excited states

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Dispersion Interactions in Exciton-Localized States. Theory and Applications to ?-?* and n-?* Excited States

Mohammad Reza Jangrouei et al.

Summary: This study focuses on the correct representation of the dispersion energy in molecular complexes with localized excitons. A new parametrization of the VV10 nonlocal correlation density functional is proposed to correct the CASSCF energy for the dispersion contribution. Numerical investigation is conducted for benzene, pyridine, and peptide complexes with localized excitons, and the results suggest that the creation of a localized exciton mainly affects the electrostatic component of the interaction energy in the complexes.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Multidisciplinary

XEDA, a fast and multipurpose energy decomposition analysis program

Zhen Tang et al.

Summary: XEDA is a fast and multipurpose energy decomposition analysis program for quantitative analysis of intermolecular interactions. It is highly efficient and universally applicable, as demonstrated by a series of test examples including van der Waals interactions, hydrogen bonds, radical-radical interactions, and strong covalent bonds.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Article Chemistry, Physical

Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods

Yuan Xu et al.

Summary: DFTB-EDA is a novel energy decomposition analysis scheme based on the DFTB/TD-DFTB method, capable of analyzing interactions in large molecular systems with high efficiency, including intermolecular interactions and non-covalent bonding. Test calculations have demonstrated the efficiency, usefulness, and capabilities of DFTB-EDA.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

Charge transfer excitation energies from ground state density functional theory calculations

Yuncai Mei et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals

Qinghui Ge et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Femtosecond excited-state dynamics of fullerene-C60 nanoparticles in water

Yukihide Ishibashi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes

Sherif Abdulkader Tawfik et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Review Chemistry, Multidisciplinary

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns

Maximillian J. S. Phipps et al.

CHEMICAL SOCIETY REVIEWS (2015)

Article Chemistry, Physical

Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme

Peifeng Su et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2014)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory of intermolecular forces

Krzysztof Szalewicz

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

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

Energy decomposition analysis of covalent bonds and intermolecular interactions

Peifeng Su et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Tamar Stein et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Review Chemistry, Multidisciplinary

Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

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

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)