Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Dynamic Equilibrium02:20

Dynamic Equilibrium

62.7K
A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
62.7K
Frustration and Conflict: Approach-Approach, Approach-Avoidance01:20

Frustration and Conflict: Approach-Approach, Approach-Avoidance

533
Frustration occurs when people are obstructed or prevented from achieving a desired goal or fulfilling a perceived need. For example, when someone's input is ignored in a discussion, it can lead to feelings of frustration. Conflict, however, arises from opposing interests, goals, or actions. Conflicts can take various forms based on the nature of these opposing desires or goals.
One common type of conflict is the Approach–Approach Conflict. In this case, a person faces two desirable...
533
Actuarial Approach01:20

Actuarial Approach

310
The actuarial approach, a statistical method originally developed for life insurance risk assessment, is widely used to calculate survival rates in clinical and population studies. This method accounts for participants lost to follow-up or those who die from causes unrelated to the study, ensuring a more accurate representation of survival probabilities.
Consider the example of a high-risk surgical procedure with significant early-stage mortality. A two-year clinical study is conducted,...
310
Information Processing Approach01:30

Information Processing Approach

579
The information-processing theory of cognitive development centers on fundamental mental processes, including attention, memory, and problem-solving skills. Researchers in this field examine how cognitive abilities, such as working memory, evolve and influence children's overall development. Studies indicate that children with stronger working memory tend to excel in reading comprehension, math, and problem-solving compared to peers with less efficient memory skills. Low working memory is...
579
The Nativist Approach01:21

The Nativist Approach

449
The nativist approach to infant cognitive development proposes that infants are born with inherent knowledge structures that allow them to interpret the world almost immediately. This perspective contrasts with earlier developmental theories, such as those proposed by Jean Piaget, which emphasized a more gradual acquisition of cognitive abilities through interaction with the environment. One key concept in this approach is object permanence — the understanding that objects continue to...
449
Equation of Rotational Dynamics01:08

Equation of Rotational Dynamics

14.8K
Angular variables are introduced in rotational dynamics. Comparing the definitions of angular variables with the definitions of linear kinematic variables, it is seen that there is a mapping of the linear variables to the rotational ones. Linear displacement, velocity, and acceleration have their equivalents in rotational motion, which are angular displacement, angular velocity, and angular acceleration. Similar to the rotational variables, a mapping exists from Newton's second law of motion...
14.8K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Umbrella Sampling for Excited States Using a Semiempirical Method.

JACS Au·2026
Same author

The entropic barrier around the conical intersection seam.

The Journal of chemical physics·2026
Same author

NATPS: Nonadiabatic Transition Path Sampling Using the Time-Reversible Mapping Approach to Surface Hopping.

The journal of physical chemistry letters·2026
Same author

Mimicking a Light-Harvesting Complex to Accelerate Photooxidation in Asymmetric Lipid Membrane Nanoreactors.

Angewandte Chemie (International ed. in English)·2026
Same author

Oxidation State Determines Solvent Structure Around a Manganese-Vanadium Polyoxometalate Water-Oxidation Catalyst.

Angewandte Chemie (International ed. in English)·2026
Same author

Elucidating the Transition Kernel and Anharmonic Coupling in the Spin-crossover Process of a [Fe<sup>III</sup>(qsal)<sub>2</sub>] CH<sub>3</sub>OSO<sub>3</sub> Complex.

Angewandte Chemie (International ed. in English)·2026
Same journal

eMap 2.0: A Web-Based Platform for Identifying electron Transfer Pathways in Proteins and Protein Families.

Wiley interdisciplinary reviews. Computational molecular science·2026
Same journal

Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution.

Wiley interdisciplinary reviews. Computational molecular science·2026
Same journal

Transformer technology in molecular science.

Wiley interdisciplinary reviews. Computational molecular science·2025
Same journal

Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation.

Wiley interdisciplinary reviews. Computational molecular science·2025
Same journal

Weighted Ensemble Simulation: Advances in methods, software, and applications.

Wiley interdisciplinary reviews. Computational molecular science·2025
Same journal

Multistate Density Functional Theory: Theory, Methods, and Applications.

Wiley interdisciplinary reviews. Computational molecular science·2025
See all related articles

Related Experiment Video

Updated: Feb 2, 2026

Evaluation of the Efficacy of Organic Peroxyacids for Eradicating Dairy Biofilms Using an Approach Combining Static and Dynamic Methods
11:47

Evaluation of the Efficacy of Organic Peroxyacids for Eradicating Dairy Biofilms Using an Approach Combining Static and Dynamic Methods

Published on: December 9, 2022

2.1K

Nonadiabatic dynamics: The SHARC approach.

Sebastian Mai1, Philipp Marquetand1, Leticia González1

  • 1Institute of Theoretical Chemistry, Faculty of Chemistry University of Vienna Vienna Austria.

Wiley Interdisciplinary Reviews. Computational Molecular Science
|November 20, 2018
PubMed
Summary
This summary is machine-generated.

The Surface Hopping including ARbitrary Couplings (SHARC) method simulates molecular dynamics beyond nonadiabatic couplings. SHARC enables accurate simulations of ultrafast processes like internal conversion and intersystem crossing.

Keywords:
Ab initio molecular dynamicsSHARCexcited statesnonadiabatic dynamicssurface hopping

More Related Videos

Author Spotlight: Developing a Tool for Using Inverted Confocal Microscopes for In Vivo Intravital Imaging
04:11

Author Spotlight: Developing a Tool for Using Inverted Confocal Microscopes for In Vivo Intravital Imaging

Published on: June 30, 2023

2.2K
A Fluorescent Intravital Imaging Approach to Study Load-Induced Calcium Signaling Dynamics in Mouse Osteocytes
05:03

A Fluorescent Intravital Imaging Approach to Study Load-Induced Calcium Signaling Dynamics in Mouse Osteocytes

Published on: February 24, 2023

1.1K

Related Experiment Videos

Last Updated: Feb 2, 2026

Evaluation of the Efficacy of Organic Peroxyacids for Eradicating Dairy Biofilms Using an Approach Combining Static and Dynamic Methods
11:47

Evaluation of the Efficacy of Organic Peroxyacids for Eradicating Dairy Biofilms Using an Approach Combining Static and Dynamic Methods

Published on: December 9, 2022

2.1K
Author Spotlight: Developing a Tool for Using Inverted Confocal Microscopes for In Vivo Intravital Imaging
04:11

Author Spotlight: Developing a Tool for Using Inverted Confocal Microscopes for In Vivo Intravital Imaging

Published on: June 30, 2023

2.2K
A Fluorescent Intravital Imaging Approach to Study Load-Induced Calcium Signaling Dynamics in Mouse Osteocytes
05:03

A Fluorescent Intravital Imaging Approach to Study Load-Induced Calcium Signaling Dynamics in Mouse Osteocytes

Published on: February 24, 2023

1.1K

Area of Science:

  • Theoretical and Physical Chemistry
  • Computational Chemistry
  • Quantum Dynamics

Background:

  • Traditional surface hopping methods are limited in simulating complex molecular dynamics.
  • Excited-state processes often involve couplings beyond standard nonadiabatic interactions, such as spin-orbit or laser field couplings.

Purpose of the Study:

  • To review the Surface Hopping including ARbitrary Couplings (SHARC) approach for advanced nonadiabatic dynamics simulations.
  • To introduce the SHARC2.0 software package for simulating molecular dynamics with arbitrary couplings.

Main Methods:

  • The SHARC approach generalizes surface hopping by diagonalizing the Hamiltonian to include arbitrary couplings.
  • Nuclear dynamics are performed on potential energy surfaces incorporating these couplings, crucial for systems with spin-orbit or laser interactions.

Main Results:

  • SHARC accurately describes ultrafast internal conversion, intersystem crossing, and radiative processes.
  • The SHARC2.0 software package provides an implementation of the SHARC method with analysis tools.

Conclusions:

  • The SHARC approach is a powerful tool for simulating complex excited-state dynamics in various molecular systems.
  • SHARC is essential for studying transition metal complexes and molecules under strong laser fields.