An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence

(2021) Victor M. Freixas et al.   Journal of Physical Chemistry Letters

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

(2020) Tammie R. Nelson et al.   CHEMICAL REVIEWS

Non-Adiabatic Excited-State Molecular Dynamics for Open-Shell Systems

(2020) Yu Zhang et al.   Journal of Chemical Theory and Computation

NWChem: Past, present, and future

(2020) E. Aprà et al.   JOURNAL OF CHEMICAL PHYSICS

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

(2020) Sree Ganesh Balasubramani et al.   JOURNAL OF CHEMICAL PHYSICS

Vibronic Quantum Beating between Electronic Excited States in a Heterodimer

(2020) V. M. Freixas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

(2020) Walter Malone et al.   Journal of Chemical Theory and Computation

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

(2020) Huajing Song et al.   Journal of Chemical Theory and Computation

Experimental and theoretical study of energy transfer in a chromophore triad: What makes modeling dynamics successful?

(2020) Victor M. Freixas et al.   JOURNAL OF CHEMICAL PHYSICS

New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic

(2020) Temitope T. Abiola et al.   Journal of Physical Chemistry Letters

Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States

(2020) Jimmy K. Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

(2019) V. M. Freixas et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

(2019) Laurens D. M. Peters et al.   Journal of Chemical Theory and Computation

On-the-fly dynamics simulations of transient anions

(2019) F. Kossoski et al.   JOURNAL OF CHEMICAL PHYSICS

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

(2018) Rachel Crespo-Otero et al.   CHEMICAL REVIEWS

An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules

(2018) Victor M. Freixas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

(2018) Tammie R. Nelson et al.   Nature Communications

Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry

(2017) Anupam Bera et al.   JOURNAL OF CHEMICAL PHYSICS

Quadratic Response Properties from TDDFT: Trials and Tribulations

(2017) Shane M. Parker et al.   Journal of Chemical Theory and Computation

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

(2017) Basile F. E. Curchod et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores

(2017) Tammie Nelson et al.   Journal of Physical Chemistry Letters

Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S1/S0 Conical Intersections

(2017) Yinan Shu et al.   Journal of Physical Chemistry Letters

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach

(2016) Dmitry V. Makhov et al.   FARADAY DISCUSSIONS

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Interference of Interchromophoric Energy-Transfer Pathways in π-Conjugated Macrocycles

(2016) Laura Alfonso Hernandez et al.   Journal of Physical Chemistry Letters

New Insights into the State Trapping of UV-Excited Thymine

(2016) Ljiljana Stojanović et al.   MOLECULES

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

(2016) Stefanie A. Mewes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

(2016) Sebastian Fernandez-Alberti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach

(2016) Dmitry V. Makhov et al.   FARADAY DISCUSSIONS

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

(2015) G.W. Richings et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

First-order derivative couplings between excited states from adiabatic TDDFT response theory

(2015) Qi Ou et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C–H Region of DMSO as a Case Study

(2015) Sean A. Fischer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods

(2015) Ilya G. Ryabinkin et al.   Journal of Physical Chemistry Letters

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

(2015) Dmitry V. Makhov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials

(2014) Tammie Nelson et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

(2014) Dmitry V. Makhov et al.   JOURNAL OF CHEMICAL PHYSICS

Signature of Nonadiabatic Coupling in Excited-State Vibrational Modes

(2014) Miguel A. Soler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamic localization of electronic excitation in photosynthetic complexes revealed with chiral two-dimensional spectroscopy

(2014) Andrew F. Fidler et al.   Nature Communications

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules

(2013) Tammie Nelson et al.   CHEMICAL PHYSICS LETTERS

Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory

(2013) Daniel W. Silverstein et al.   Journal of Chemical Theory and Computation

Nonadiabatic Ensemble Simulations of cis-Stilbene and cis-Azobenzene Photoisomerization

(2013) Amanda J. Neukirch et al.   Journal of Chemical Theory and Computation

Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections

(2013) Shaohong L. Li et al.   Journal of Physical Chemistry Letters

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

(2012) Wolfgang Domcke et al.   Annual Review of Physical Chemistry

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

(2012) Sebastian Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

(2012) Kenichiro Saita et al.   JOURNAL OF CHEMICAL PHYSICS

Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

(2012) S. Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics

(2012) Askat E. Jailaubekov et al.   NATURE MATERIALS

A new approach to decoherence and momentum rescaling in the surface hopping algorithm

(2011) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

(2010) Alexis L. Thompson et al.   CHEMICAL PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine

(2010) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C≡C Bonds

(2010) S. Fernandez-Alberti et al.   Journal of Physical Chemistry Letters

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer

(2010) David Mendive-Tapia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domainab InitioStudies

(2009) Oleg V. Prezhdo   ACCOUNTS OF CHEMICAL RESEARCH