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The Conservation of Orbital Symmetry
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November 1969 |
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Orthogonal Photoswitching with Norbornadiene
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September 2020 |
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Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block
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January 2023 |
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Au‐Catalyzed Energy Release in a Molecular Solar Thermal (MOST) System: A Combined Liquid‐Phase and Surface Science Study
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November 2023 |
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Photodeactivation paths in norbornadiene
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April 2013 |
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Influence of the active space on CASSCF nonadiabatic dynamics simulations
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January 2011 |
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1+1≥2? Norbornadiene‐Azobenzene Molecules as Multistate Photoswitches
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September 2020 |
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Size consistency in the dilute helium gas electronic structure
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December 1977 |
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Multiple substitution effects in configuration interaction calculations
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April 1978 |
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Geometry optimisation on a hypersphere. Application to finding reaction paths from a conical intersection
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September 1995 |
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The standard enthalpies of formation of a series of C7 bridged-ring hydrocarbons: norbornane, norbornene, nortricyclene, norbornadiene, and quadricyclane
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October 1978 |
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Pressure effects on vacuum ultraviolet spectra
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February 1970 |
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Study of triplet states and short-lived negative ions by means of electron impact spectroscopy
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January 1989 |
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The multi-state CASPT2 method
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May 1998 |
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Influence of quadricyclane additive on ignition and combustion properties of high-density JP-10 fuel
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September 2020 |
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Ab initio study of the thermal isomerization of quadricyclane to norbornadiene
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September 2005 |
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Engineering of Norbornadiene/Quadricyclane Photoswitches for Molecular Solar Thermal Energy Storage Applications
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July 2020 |
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New and Efficient Implementation of CC3
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December 2020 |
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Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods
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June 2022 |
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Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
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July 2016 |
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A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
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June 2018 |
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Single-State Single-Reference and Multistate Multireference Zeroth-Order Hamiltonians in MS-CASPT2 and Conical Intersections
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May 2019 |
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Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping
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May 2019 |
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Multiconfigurational Calculations and Photodynamics Describe Norbornadiene Photochemistry
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April 2023 |
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Investigation of the Structural and Thermochemical Properties of [2.2.2]-Bicyclooctadiene Photoswitches
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November 2021 |
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Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage
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journal
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February 2016 |
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Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
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journal
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January 2024 |
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Three-Input Molecular Keypad Lock Based on a Norbornadiene–Quadricyclane Photoswitch
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October 2018 |
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The 198-225-nm Transition of Norbornadiene
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August 1994 |
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Theoretical and Experimental Determination of the Electronic Spectrum of Norbornadiene
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June 1994 |
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The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersections
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February 1990 |
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Theoretical studies in the norbornadiene-quadricyclane system
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May 1983 |
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Electronic structure of symmetric homoconjugated dienes. Circular dichroism of (1S)-2-deuterio- and 2-methylnorbornadiene and (1S)-2-deuterio- and 2-methylbicyclo[2.2.2]octadiene
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August 1980 |
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Enthalpy and kinetics of isomerization of quadricyclane to norbornadiene. Strain energy of quadricyclane
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March 1975 |
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Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems
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January 2017 |
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Turn-off mode fluorescent norbornadiene-based photoswitches
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January 2018 |
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Correspondence between electronic structure calculations and simulations: nonadiabatic dynamics in CS 2
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January 2019 |
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Selective bond formation triggered by short optical pulses: quantum dynamics of a four-center ring closure
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January 2020 |
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Establishing linear-free-energy relationships for the quadricyclane-to-norbornadiene reaction
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January 2020 |
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Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes
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January 2022 |
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Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering
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January 2023 |
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Classification of doubly excited molecular electronic states
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January 2023 |
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Ultrafast [2 + 2]-cycloaddition in norbornadiene
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January 2002 |
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Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
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August 2011 |
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Ultrafast structural and isomerization dynamics in the Rydberg-exited Quadricyclane: Norbornadiene system
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April 2012 |
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Excited electronic states of cyclohexene, 1,4-cyclohexadiene, norbornene, and norbornadiene as studied by electron-impact spectroscopy
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February 1979 |
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An electron impact investigation of the forbidden and allowed transitions of norbornadiene
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July 1981 |
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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journal
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May 1992 |
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Franck–Condon structure of the S→S1 and S→S2 transitions in norbornadiene
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January 1993 |
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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
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April 2020 |
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e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
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May 2020 |
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Modern quantum chemistry with [Open]Molcas
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June 2020 |
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High-level studies of the ionic states of norbornadiene and quadricyclane, including analysis of new experimental photoelectron spectra by configuration interaction and coupled cluster calculations
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journal
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November 2020 |
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The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations
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journal
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July 2021 |
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Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results
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journal
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September 2022 |
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High-level studies of the singlet states of quadricyclane, including analysis of a new experimental vacuum ultraviolet absorption spectrum by configuration interaction and density functional calculations
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journal
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June 2023 |
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Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone
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journal
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May 2024 |
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Norbornadiene–quadricyclane as an abiotic system for the storage of solar energy
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journal
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November 2002 |
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The extended S1/S0 conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules
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journal
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June 2012 |
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A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model
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journal
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August 2018 |