Publication

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

Chat with Graph Search

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

De novo design of protein interactions with learned surface fingerprints

Antenna-coupled infrared nanospectroscopy of intramolecular vibrational interaction

Balancing computational chemistry's potential with its environmental impact

Imaging and controlling coherent phonon wave packets in single graphene nanoribbons

Efficient and insightful descriptors for representing molecular and material space

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Machine learning-aided generative molecular design

Exciton migration in two-dimensional materials

Advancing first principle-based molecular dynamics of biological systems with machine learning

Solvation Free Energies from Machine Learning Molecular Dynamics

A recipe for cracking the quantum scaling limit with machine learned electron densities

Coupled Rotary and Oscillatory Motion in a Second-Generation Molecular Motor Pd Complex

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Completeness of Atomic Structure Representations

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy