From the 4 of 441 papers with an AI index.
68 citations
- Centre National de la Recherche ScientifiqueFR186 papers
- Université Paris-SaclayFR157 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR148 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di BolognaIT145 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di PadovaIT144 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di Roma IIT144 papers
- CEA Paris-SaclayFR143 papers
- Istituto Nazionale di Fisica Nucleare, Sezione di GenovaIT142 papers
- University of BolognaIT138 papers
- University of PaduaIT132 papers
- Sorbonne UniversitéFR131 papers
- University of GenoaIT128 papers
8 papers · 1 filter
Photoinduced enhancement of chemical shift sensitivity to local vibrations
Ana MartÃnez Gutiérrez, Oliver Alexander, Pablo Estévez Alonso +26
The advent of novel free-electron laser sources enabling time-resolved x-ray photoelectron spectroscopy (tr-XPS) provides a unique opportunity to monitor local chemical environment…
On the single-Hessian Gaussian wavepacket dynamics
Davide Barbiero, JiÅÃ J. L. VanÃÄek
Single-Hessian Gaussian wavepacket dynamics (GWD) significantly reduces the computational burden of Heller's local harmonic GWD, while maintaining comparable accuracy in approximat…
Comparing the latent features of universal machine-learning interatomic potentials
Sofiia Chorna, Davide Tisi, Cesare Malosso +3
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface ac…
Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment
Rohit Goswami, Miha Gunde, Hannes Jónsson
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as…
Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic Band
Rohit Goswami
The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations requir…
Two-dimensional RMSD projections for reaction path visualization and validation
Rohit Goswami
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionall…