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List of works by Philipp Marquetand

2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies

scientific article published on 20 June 2017

A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil

scientific article

Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine

scientific article published on 8 February 2017

Additive polarizabilities in ionic liquids

scientific article published on 17 December 2015

Challenges in Simulating Light-Induced Processes in DNA

Communication: GAIMS--Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes.

scientific article published in March 2016

Comparing the accuracy of high-dimensional neural network potentials and the systematic molecular fragmentation method: A benchmark study for all-trans alkanes.

scientific article

Control of nuclear dynamics with strong ultrashort laser pulses.

scientific article

Correction to “SHARC – Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings” [J. Chem. Theory Comput.2011, 7, 1253–1258]

article

Cover Image, Volume 8, Issue 6

Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics

scientific article published on 28 September 2016

Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space

scientific article published on 01 October 2020

Distinguishing chemical and electromagnetic enhancement in surface-enhanced Raman spectra: The case ofpara-nitrothiophenol

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

scientific article

Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives.

scientific article published on 25 March 2015

Excitation of nucleobases from a computational perspective II: dynamics ⬇️

scientific article published on January 2015

Excited state dynamics of CH2I2 and CH2BrI studied with UV pump VUV probe photoelectron spectroscopy

scientific article published on 01 May 2019

Excited-state dynamics of CH2I2 and CH2IBr studied with UV-pump VUV-probe momentum-resolved photoion spectroscopy

scientific article published on 01 November 2020

Exploring density functional subspaces with genetic algorithms

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

scientific article published on 11 October 2012

High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm

scientific article published on 28 April 2015

Internal conversion and intersystem crossing pathways in UV excited, isolated uracils and their implications in prebiotic chemistry.

scientific article

Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture.

scientific article published on 11 May 2016

Local control of the quantum dynamics in multiple potential wells

scientific article published on 01 February 2006

Local control theory applied to molecular photoassociation

scientific article

Machine Learning for Electronically Excited States of Molecules

scientific article published on 19 November 2020

Machine Learning for Organic Synthesis: Are Robots Replacing Chemists?

scientific article published on 27 April 2018

Machine learning enables long time scale molecular photodynamics simulations

scientific article published on 05 August 2019

Machine learning molecular dynamics for the simulation of infrared spectra.

scientific article published on 10 August 2017

Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses.

scientific article

Molecular dump processes induced by chirped laser pulses

scientific article published on 01 August 2008

Molecular orientation via a dynamically induced pulse-train: wave packet dynamics of NaI in a static electric field

scientific article published on 01 April 2004

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

article

Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields.

scientific article

Nonadiabatic dynamics: The SHARC approach

scientific article published on 09 May 2018

On the geometry dependence of molecular dimer spectra with an application to aggregates of perylene bisimide

article published in 2006

OpenMolcas: From Source Code to Insight

scientific article published on 01 October 2019

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

scientific article published on 01 August 2014

Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil ⬇️

scientific article published in February 2016

Photoluminescence and conductivity of self-assembled pi-pi stacks of perylene bisimide dyes

scientific article published in January 2007

Properties of wave packets deduced from quantum control fitness landscapes

Pulse-shape-dependent strong-field ionization viewed with velocity-map imaging

article

Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory

scientific article published on 01 January 2013

Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra.

scientific article published on 20 October 2016

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings.

scientific article published on 29 March 2011

Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine

scientific article published on 25 July 2013

Solvatochromic Effects on the Absorption Spectrum of 2-Thiocytosine

scientific article

Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks

scientific article published in 2022

Stark Control of a Chiral Fluoroethylene Derivative ⬇️

scientific article published on November 9, 2011

Stepwise photosensitized thymine dimerization mediated by an exciton intermediate.

scientific article published on 4 December 2017

Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses ⬇️

article

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The origin of efficient triplet state population in sulfur-substituted nucleobases

scientific article published on 05 October 2016

Ultrafast Laser-Induced Processes Described by Ab Initio Molecular Dynamics

article

Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics

scientific article

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

scientific article published on 01 June 2018

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