Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles
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November 2016 |
An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules
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January 2018 |
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
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August 2014 |
Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domain ab Initio Studies
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December 2009 |
Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods
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October 2015 |
Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?
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December 2020 |
Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States
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November 2020 |
Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer
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January 2010 |
Vibronic Quantum Beating between Electronic Excited States in a Heterodimer
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April 2020 |
Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets
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June 1976 |
TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
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May 2020 |
A fourth order Runge–Kutta RK(4,4) method with error control
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January 1999 |
NWChem: Past, present, and future
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May 2020 |
Time-Dependent Density-Functional Theory
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book
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December 2011 |
A theoretical study of the electronic spectra of pyridine and phosphabenzene
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August 1995 |
First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem
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August 2020 |
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
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May 2012 |
Signature of Nonadiabatic Coupling in Excited-State Vibrational Modes
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June 2014 |
A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets
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January 2004 |
The Low-Lying Excited States of Pyridine
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August 2000 |
Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs
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December 2016 |
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores
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June 2017 |
Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations
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January 2016 |
Adiabatic time-dependent density functional methods for excited state properties
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October 2002 |
Dynamic localization of electronic excitation in photosynthetic complexes revealed with chiral two-dimensional spectroscopy
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February 2014 |
Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging
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January 2015 |
Time-dependent density functional theory for radicals
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March 1999 |
On-the-fly dynamics simulations of transient anions
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December 2019 |
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
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February 2020 |
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
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January 1982 |
Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections
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January 2014 |
The phase space CCS approach to quantum and semiclassical molecular dynamics for high-dimensional systems
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September 2004 |
Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory
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November 2013 |
Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
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January 2016 |
Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules
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May 2011 |
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
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February 2014 |
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
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September 2002 |
Non-adiabatic couplings by time-dependent density functional theory
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September 2002 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study
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August 2015 |
Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules
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December 2013 |
Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers
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December 2012 |
Conical intersections and double excitations in time-dependent density functional theory
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March 2006 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach
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January 2016 |
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei
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March 1979 |
Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
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June 2010 |
Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
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June 2018 |
Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence
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March 2021 |
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
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December 2012 |
Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks
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March 2019 |
Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors
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October 2019 |
Progress in Time-Dependent Density-Functional Theory
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May 2012 |
Canonical sampling through velocity rescaling
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January 2007 |
New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic
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December 2020 |
New Insights into the State Trapping of UV-Excited Thymine
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November 2016 |
Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry
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July 2017 |
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
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July 2012 |
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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January 2011 |
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
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June 2000 |
A b initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
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August 2017 |
Quadratic Response Properties from TDDFT: Trials and Tribulations
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December 2017 |
Excitonic couplings and electronic coherence in bridged naphthalene dimers
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November 1999 |
Perspective: Kohn-Sham density functional theory descending a staircase
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October 2016 |
Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems
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March 2020 |
First-order derivative couplings between excited states from adiabatic TDDFT response theory
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February 2015 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Quantal Phase Factors Accompanying Adiabatic Changes
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March 1984 |
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy
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journal
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January 2021 |
Ab Initio Quantum Molecular Dynamics
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book
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January 2002 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
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journal
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December 1999 |
Quantum dynamics simulations using Gaussian wavepackets: the vMCG method
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journal
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April 2015 |
Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C≡C Bonds
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September 2010 |
Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics
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December 2012 |
Electronic Coherence and Collective Optical Excitations of Conjugated Molecules
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August 1997 |
Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S 1 /S 0 Conical Intersections
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April 2017 |
Hydrogen Tunneling and Protein Motion in Enzyme Reactions
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August 2005 |
Time-dependent density functional theory for nonadiabatic processes
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May 2005 |
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
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April 2018 |
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
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March 2011 |
Unconventional two-step spin relaxation dynamics of [Re(CO) 3 (im)(phen)] + in aqueous solution
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January 2019 |
Nonadiabatic Ensemble Simulations of cis- Stilbene and cis -Azobenzene Photoisomerization
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November 2013 |
Molecular dynamics with electronic transitions
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July 1990 |
Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets
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May 2010 |
Ab initio non-adiabatic molecular dynamics
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January 2013 |
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
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November 1997 |
Beyond Born-Oppenheimer
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book
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January 2006 |
Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study
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journal
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December 2007 |
On the use of Ehrenfest's theorem in molecular scattering
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September 1983 |
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
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July 2020 |
Resonant nonlinear polarizabilities in the time-dependent density functional theory
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November 2003 |