NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

TBMaLT, a flexible toolkit for combining tight-binding and machine learning

(2023) A. McSloy et al.   JOURNAL OF CHEMICAL PHYSICS

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

(2023) Nir Goldman et al.   JOURNAL OF CHEMICAL PHYSICS

Photoexcited Energy Relaxation in a Zigzag Carbon Nanobelt

(2023) Hassiel Negrin-Yuvero et al.   Journal of Physical Chemistry C

Vibrational Funnels for Energy Transfer in Organic Chromophores

(2023) Hassiel Negrin-Yuvero et al.   Journal of Physical Chemistry Letters

Roadmap on Machine Learning in Electronic Structure

(2022) Heather Kulik et al.   Electronic Structure

Unravelling the Turn‐On Fluorescence Mechanism of a Fluorescein‐Based Probe in GABA A Receptors

(2022) Nadja K. Singer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Infinitene: Computational Insights from Nonadiabatic Excited State Dynamics

(2022) Victor Manuel Freixas et al.   Journal of Physical Chemistry Letters

Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence

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

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach

(2021) Davide Avagliano et al.   Journal of Chemical Theory and Computation

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

(2021) Huajing Song et al.   Journal of Chemical Theory and Computation

PyUNIxMD : A Python‐based excited state molecular dynamics package

(2021) In Seong Lee et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excitation Energy Transfer between bodipy Dyes in a Symmetric Molecular Excitonic Seesaw

(2021) Victor M. Freixas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

(2020) H. Negrin-Yuvero et al.   Journal of Chemical Theory and Computation

Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

(2019) Qijing Zheng et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks

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

Recent Advances in OLED Optical Design

(2019) Amin Salehi et al.   ADVANCED FUNCTIONAL MATERIALS

Perylene-Based Photoactive Material as a Double-Stranded DNA Intercalating Probe for Ultrasensitive Photoelectrochemical Biosensing

(2019) Haiyin Li et al.   ACS Applied Materials & Interfaces

Ehrenfest and classical path dynamics with decoherence and detailed balance

(2019) Parmeet Nijjar et al.   JOURNAL OF CHEMICAL PHYSICS

A genetically encoded fluorescent temperature sensor derived from the photoactive Orange Carotenoid Protein

(2019) Eugene G. Maksimov et al.   Scientific Reports

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

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

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

Photoexcited Nonadiabatic Dynamics of Solvated Push–Pull π-Conjugated Oligomers with the NEXMD Software

(2018) Andrew E. Sifain et al.   Journal of Chemical Theory and Computation

Site-Specific Photodecomposition in Conjugated Energetic Materials

(2018) Levi Lystrom et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modification of Optical Properties and Excited-State Dynamics by Linearizing Cyclic Paraphenylene Chromophores

(2018) B. Rodríguez-Hernández et al.   Journal of Physical Chemistry C

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

Nonadiabatic dynamics: The SHARC approach

(2018) Sebastian Mai et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations

(2018) Oliver Weingart et al.   JOURNAL OF MOLECULAR MODELING

Let Digons be Bygones: The Fate of Excitons in Curved π-Systems

(2018) Dianelys Ondarse-Alvarez et al.   Journal of Physical Chemistry Letters

Photoinduced Intra- and Intermolecular Energy Transfer in Chlorophyll a Dimer

(2017) Fulu Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Using coherence to enhance function in chemical and biophysical systems

(2017) Gregory D. Scholes et al.   NATURE

Phonon bottleneck and long-lived excited states in π-conjugated pyrene hoop

(2017) Ricardo Franklin-Mergarejo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photoinduced dynamics in cycloparaphenylenes: planarization, electron–phonon coupling, localization and intra-ring migration of the electronic excitation

(2017) N. Oldani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

(2016) Tammie Nelson et al.   CHEMICAL PHYSICS

Light-Harvesting and Amplified Energy Transfer in Conjugated Polymer Nanoparticles

(2016) Yifei Jiang et al.   CHEMICAL REVIEWS

Organic Photoredox Catalysis

(2016) Nathan A. Romero et al.   CHEMICAL REVIEWS

Ultrafast Photodissociation Dynamics of Nitromethane

(2016) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Sensitive Ultraviolet Light Sensor Based on Photoactive Organic Gate Dielectrics with an Azobenzene Derivative

(2016) Kang Eun Lee et al.   Journal of Physical Chemistry C

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

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

Ultrafast electronic energy relaxation in a conjugated dendrimer leading to inter-branch energy redistribution

(2016) D. Ondarse-Alvarez 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

Carbon nanorings with inserted acenes: breaking symmetry in excited state dynamics

(2016) R. Franklin-Mergarejo et al.   Scientific Reports

Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials

(2015) Andriy Zhugayevych et al.   Annual Review of Physical Chemistry

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications

(2015) Likai Du et al.   Journal of Chemical Theory and Computation

Photoactive High Explosives: Linear and Nonlinear Photochemistry of Petrin Tetrazine Chloride

(2015) Margo T. Greenfield et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Internal Conversion and Vibrational Energy Redistribution in Chlorophyll A

(2015) Prathamesh M. Shenai et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene–Fullerene Heterojunctions

(2015) Miquel Huix-Rotllant et al.   Journal of Physical Chemistry Letters

Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations

(2015) Johan F. Galindo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Non-radiative relaxation of photoexcited chlorophylls: theoretical and experimental study

(2015) William P. Bricker et al.   Scientific Reports

Modeling of internal conversion in photoexcited conjugated molecular donors used in organic photovoltaics

(2014) N. Oldani et al.   Energy & Environmental Science

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

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

Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

(2014) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Signature of Nonadiabatic Coupling in Excited-State Vibrational Modes

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

Computational Study of Photoexcited Dynamics in Bichromophoric Cross-Shaped Oligofluorene

(2014) D. Ondarse-Alvarez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Self-Trapping of Excitons, Violation of Condon Approximation, and Efficient Fluorescence in Conjugated Cycloparaphenylenes

(2014) Lyudmyla Adamska et al.   NANO LETTERS

Photodegradation of small-molecule organic photovoltaics

(2014) Nana Wang et al.   SOLAR ENERGY MATERIALS AND SOLAR CELLS

Tailored Electronic Structure and Optical Properties of Conjugated Systems through Aggregates and Dipole–Dipole Interactions

(2013) Young Il Park et al.   ACS Applied Materials & Interfaces

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

Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence

(2013) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

(2013) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

(2013) Mario Barbatti et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Solution structure: defining polymer film morphology and optoelectronic device performance

(2013) Pascal Wolfer et al.   Journal of Materials Chemistry C

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

Shishiodoshi unidirectional energy transfer mechanism in phenylene ethynylene dendrimers

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

Analysis of State-Specific Vibrations Coupled to the Unidirectional Energy Transfer in Conjugated Dendrimers

(2012) Miguel A. Soler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Femtosecond torsional relaxation

(2012) J. Clark et al.   Nature Physics

Moving through the Phase Diagram: Morphology Formation in Solution Cast Polymer–Fullerene Blend Films for Organic Solar Cells

(2011) Benjamin Schmidt-Hansberg et al.   ACS Nano

A method for analyzing the vibrational energy flow in biomolecules in solution

(2011) Miguel Angel Soler 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 coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Understanding of Organic Solar Cells: The Challenges

(2009) Jean-Luc Brédas et al.   ACCOUNTS OF CHEMICAL RESEARCH

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

(2009) Sergei Tretiak et al.   JOURNAL OF CHEMICAL PHYSICS

A photoactive carotenoid protein acting as light intensity sensor

(2008) A. Wilson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY