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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
The Electrical Double Layer01:30

The Electrical Double Layer

In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
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Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
Continuous Charge Distributions01:17

Continuous Charge Distributions

Imagine a bucket of water. It contains many molecules, of the order of 1026 molecules. Thus, although it contains discrete elements (molecules) at the microscopic level, macroscopically, it can be considered continuous. Small volume elements of water, infinitesimal compared to the bulk of the bucket's volume, still contain many molecules. Under this framework, quantized matter is approximated as continuous for practical purposes.
The electric charge can also be subjected to an analogical...
Energy Associated With a Charge Distribution01:21

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The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Extended Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Charge-Transfer State.

Minseok Oh1, Nakhyun Kim1, YounJoon Jung1

  • 1Department of Chemistry, Seoul National University, Seoul 08826, South Korea.

Journal of Chemical Theory and Computation
|June 9, 2026
PubMed
Summary
This summary is machine-generated.

We introduce an enhanced computational method, extended mixed-reference spin-flip time-dependent density functional theory (EMRSF-TDDFT), for more accurate molecular modeling. This new approach improves calculations for ground and excited states, particularly for charge transfer processes.

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Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
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Spin Saturation Transfer Difference NMR (SSTD NMR): A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) is a method for calculating electronic excited states.
  • Conventional MRSF-TDDFT has limitations in capturing certain electronic configurations crucial for accurate excited-state descriptions.

Purpose of the Study:

  • To introduce a novel computational method, extended MRSF-TDDFT (EMRSF-TDDFT).
  • To incorporate electronic configurations from linear-response TDDFT into the MRSF-TDDFT framework.
  • To improve the description of orbital relaxation effects in excited-state calculations.

Main Methods:

  • The formulation of EMRSF-TDDFT is based on the theoretical connection between linear-response and MRSF time-dependent Hartree-Fock theories.
  • The method is extended to the time-dependent density functional theory (TDDFT) level.
  • Benchmark calculations were performed on representative molecular systems.

Main Results:

  • The newly introduced electronic configurations significantly contribute to orbital relaxation effects.
  • EMRSF-TDDFT stabilizes both ground and excited states described in the triplet-reference orbital basis.
  • The improved stabilization leads to better agreement with high-level theoretical reference data.

Conclusions:

  • The developed EMRSF-TDDFT model offers enhanced accuracy for excited-state calculations.
  • The method effectively captures crucial orbital relaxation effects.
  • EMRSF-TDDFT is expected to be particularly applicable to photochemical processes involving charge transfer.