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Showing 1 to 11 of 11 for “"MRCI"”.

  1. Superficies de energía potencial MRCI y dinámica de las reacciones químicas F(²?)+OH(²?)->HF(¹?)+O(³?, ¹D, ¹S)

    Gómez Carrasco, Susana Raquel2005

    salamanca Repository record

  2. Beschreibung angeregter Molekülzustände in komplex strukturierter Umgebung durch einen effizienten, individuell selektierenden MRCI-Algorithmus gekoppelt an ein molekularmechanisches Kraftfeld

    Strodel, PaulLudwig-Maximilians-Universität

    … multi-refernce configuration interaction (IS/MRCI) scheme by Tavan and Schulten (1980) by a new grahical algorithm and (ii) take use of recently developed semimempirical valence shell models (Thiel 1997) which are well suited for excited electronic states. The efficiency and accuracy of the …

    lmu-germany Repository record

  3. Machine Learning Coupled Potential Energy Surfaces

    Wang, Tzu YuUniversité d'Ottawa | University of Ottawa2025

    … multi-reference configuration interaction (MRCI) level of theory for various molecules. We examine the ability of the proposed model to accurately reproduce energies near a minimum energy conical intersection (MECI) and analyze its performance in capturing seams of conical intersection …

    ottawa-retro Repository record

  4. DEVELOPMENT OF HIGH LEVEL AB INITIO METHODS TO DESCRIBE NONADIABATIC EVENTS AND APPLICATIONS TO THE EXCITED STATES OF SMALL BIOLOGICAL MOLECULES

    Lu, ZhenTemple University. Libraries2015

    … as Multi-Reference Configuration Interaction (MRCI), are applicable to large molecular systems. Thus, to effectively study these systems, compromises must be made. In this work, two different approaches are taken to study the photophysical properties of systems such as DNA. In the first …

    temple Repository record

  5. Wavefunction-based method for excited-state electron correlations in periodic systems - application to polymers

    Bezugly, ViktorTechnische Universität Dresden

    … multireference configuration interaction (MRCI) calculations with singly and doubly excited configurations (SD) are performed. This way one is able to generate both valence and conduction bands where all correlation effects in the excited states as well as in the ground state of the system …

    qucosa-diss

  6. Effects of a Voluntourism Experience on Perceptions and Attitudes Toward Environmental Sustainability and Science

    Gonzalez, Mireille2024

    … Madagascar Research and Conservation Institute (MRCI) is a CBC organization that utilizes volunteers as a data collection resource and workforce for conservation and community outreach initiatives. The current study analyzed data from volunteer experience evaluations (VEE), which included pre- …

    central-wash Repository record

  7. Antioxidants in Normal and Epileptic Brain: Effect on Synaptic Plasticity, Neural Network Physiology, and Memory

    Heruye, Segewkal HawazeCreighton University2023

    … mitochondrial respiratory chain complex I (MRCI) function has been found in human TLE and a mouse model of TLE. The Kv1.1 knockout (KO) mice, a preclinical model of TLE, display cognitive deficits and reduced hippocampal long-term potentiation. Thus, the contribution of excessive …

    creighton Repository record

  8. The photochemical and mechanochemical ring opening of cyclobutene from first principles

    Ong, Mitchell T.University of Illinois at Urbana-Champaign2010

    … for multi-reference configuration interaction (MRCI). This provides us with a more accurate potential energy surface in which to run our dynamics on. We find that the stereochemistry for ring opening is determined on the ground state. We have also identified two S1/S0 intersections that could be …

    uiuc Repository record

  9. Quantum Nuclear Dynamics: Application to Spin-Forbidden Transitions and Lifetime of Vibrational States

    Fedorov, Dmitry A.2017

    … and multireference configuration interaction (MRCI) electronic structure methods. The vibrational energies and wave functions are obtained from the numerical solution of the time-dependent nuclear Schrödinger equation using the B-spline method. The lifetimes of the ground and excited …

    unr Repository record

  10. Under the influence: Understanding the thermodynamic and optical properties of stimuli-responsive complex organic systems

    Witte, Jan Felix2021

    … quantum-chemical approaches including DFT/MRCI (density functional theory/multi-reference configuration interaction) is utilised to thoroughly investigate the chemical systems and find explanations for the often unexpected experimental results. Part B presents three different …

    fu-berlin Repository record

  11. Ab Initio Treatment of Complex Systems Kohn-Sham Orbitals for Multi Reference Methods and the Base Pairing Properties of Xanthine

    Hupp, ThomasUniversität Würzburg

    … als auch statischer Korrelationseffekte in MRCI und MRPT2-Ansätzen. Weiterhin führt die kompaktere Struktur der besetzten LHF-Orbitale zu einer besseren Beschreibung des kationischen Rumpfes von Rydbergzuständen. Andererseits wurden zu beiden genannten Vorteilen auch jeweils ein …

    wurz-thes Repository record