Machine Learning Photodynamics Unveils a Controlled H$_2$ Loss Channel in Methaniminium Cation

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Chistikov, Daniil N., Radzikovitsky, Pavel M., Popov, Dmitry S., Dudakov, Ivan V., Korolev, Vadim V., Bochenkov, Vladimir E., Bochenkova, Anastasia V.
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics
par: Dudakov, Ivan V., et autres
Publié: (2025)

Dark-State-Mediated Efficient Energy Trapping in a Model GFP Chromophore
par: Gruber, Elisabeth, et autres
Publié: (2025)

The Use of Wigner Expansion and Path Integral Method for Quantum Correction of the Low-Order Spectral Moments and Collision-Induced Absorption Profiles
par: Chistikov, Daniil N., et autres
Publié: (2025)

Enhancing composition-based materials property prediction by cross-modal knowledge transfer
par: Rubtsov, Ivan, et autres
Publié: (2025)

Efficient Random Phase Approximation for Diradicals
par: Shirazi, Reza G., et autres
Publié: (2024)

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
par: Makhov, Dmitry V., et autres
Publié: (2024)

Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr $\to$ Br + H$_2$O reaction
par: Novikov, Ivan S., et autres
Publié: (2022)

Actual Applied Catalytic Approaches to Fatty Amines: An Outside Perspective
par: Ilya E. Nifant’ev, et autres
Publié: (2025)

Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
par: Korogod, Dmitry, et autres
Publié: (2025)

Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
par: Chalykh, Olga, et autres
Publié: (2025)

Rotational Memory Function of SPC/E water
par: Asthagiri, Dilipkumar N., et autres
Publié: (2026)

Progress in Multicomponent Reaction Strategies for the Synthesis of 2‐Amino‐5‐Oxo‐4‐Phenyl‐4H,5H‐Pyrano[3,2‐ c ][1]benzopyran‐3‐Carbonitrile Derivatives: A Recent Overview
par: Diana Elizabeth Jose, et autres
Publié: (2026)

Laser-Synthesized Ligand-Free Cu Nanocatalysts in Electrochemical CO2 Reduction to Methane
par: Ye, Taiping, et autres
Publié: (2025)

Machine learning meets mass spectrometry: a focused perspective
par: Boiko, Daniil A., et autres
Publié: (2024)

Fine Tuning of the Rotational Rate of Light-Driven, Second Generation Molecular Motors by Fluorine Substitutions
par: Tambovtsev, Ivan, et autres
Publié: (2024)

Performance of Automatic Active Space Selection for Electronic Excitation Energies
par: Shirazi, Reza G., et autres
Publié: (2025)

Excitonic and Charge-Transfer Contributions to Molecular Dimer Absorption: A Decomposition Approach Applied to a BPEA Dimer
par: Feskov, Serguei V., et autres
Publié: (2026)

Data-driven approach to the design of complexing agents for trivalent transuranium elements
par: Karpov, Kirill V., et autres
Publié: (2025)

Simulation of Pump-Push Molecular Dynamics in the Heptazine-H2O Complex
par: Pios, Sebastian V., et autres
Publié: (2025)

Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz
par: Leung, Alanna 'Lanie', et autres
Publié: (2024)

A theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space
par: Kalchevski, Dobromir A., et autres
Publié: (2024)

Degradation of iron‐nickel alloy interconnects in contact with lanthanum nickelates based double‐layer electrodes during long‐term tests
par: Vadim A. Eremin, et autres
Publié: (2024)

Self-Consistent Equations for Nonempirical Tight Binding Theory
par: Mironenko, Alexander V.
Publié: (2022)

Ion Trap Geometry
par: Krylov, Evgeny V
Publié: (2025)

Analogue of the Mpemba effect in classical mechanics
par: Finkelstein, Alexei V.
Publié: (2025)

The Brain as a Key Target and a Model for Iron‐Loading by Bioactive Ferrocene‐Based Compounds. Mini‐Review
par: Lubov V. Snegur
Publié: (2025)

Ab Initio Simulation of Femtosecond Time-Resolved Multi-Pulse Spectroscopies applied to the Heptazine$\cdots$H$_2$O Complex
par: Pios, Sebastian V., et autres
Publié: (2026)

Towards superior van der Waals density functionals for molecular crystals
par: Fedorov, Dmitry V., et autres
Publié: (2025)

Laser-Synthesized Amorphous PdSe$_{\mathrm{2-x}}$ Nanoparticles: A Defect-Rich Platform for High-Efficiency SERS, Photocatalysis, and Photothermal Conversion
par: Ushkov, Andrei, et autres
Publié: (2025)

Recent Advances in Thermally Activated Delayed Fluorescent Materials in Type II Photodynamic Therapy
par: Jônatas F. Berbigier, et autres
Publié: (2024)

Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs
par: Boiko, Daniil A., et autres
Publié: (2024)

Line tension from dual-geometry sessile droplet measurements: Combining contact-angle size-dependence data for axisymmetric and cylindrical droplets to determine the line tension
par: Tatyanenko, Dmitry V., et autres
Publié: (2024)

Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic Therapy
par: Fallani, Alessio, et autres
Publié: (2026)

Unveiling the effects of Cu doping on the H2 activation by CeO2 surface frustrated Lewis pairs
par: Liu, Tongtong, et autres
Publié: (2024)

On the Connection of High-Resolution NMR Spectrum Mirror Symmetry With Spin System Properties
par: Cheshkov, Dmitry A., et autres
Publié: (2025)

Mirror Symmetry of the NMR Spectrum and the Connection with the Structure of Spin Hamiltonian Matrix Representations
par: Cheshkov, Dmitry A., et autres
Publié: (2026)

About explosive delayed desorption from methane-doped argon matrices
par: Bludov, M. A., et autres
Publié: (2025)

Critical temperatures of two- and three-dimensional Ferromagnetic Ising models- A hierarchy
par: Vismaya, M V, et autres
Publié: (2024)

Rigorous quantum calculations for atom-molecule chemical reactions in electric fields: from single to multiple partial wave regimes
par: Tscherbul, Timur V., et autres
Publié: (2025)

σ/π character of H-bonding in water clusters
par: Bedniakov, Aleksandr S., et autres
Publié: (2024)

if (filemtime($filename) + $maxlifetime < time()) { unlink($filename); $count++; } } return $count; } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ protected function saveSession($sessId, $data): bool { $sessFile = $this->path . '/sess_' . $sessId; if ($handle = fopen($sessFile, 'w')) { $return = false; // Lock the file for exclusive access to avoid issues with multiple // processes writing session simultaneously: if (flock($handle, LOCK_EX)) { $return = fwrite($handle, $data); // Make sure that there's no trailing data by truncating the file to // the correct length: ftruncate($handle, strlen($data)); fflush($handle); flock($handle, LOCK_UN); } fclose($handle); if ($return !== false) { return true; } } // If we got this far, something went wrong with the file output... // It is tempting to throw an exception here, but this code is called // outside of the context of exception handling, so all we can do is // echo a message.

// Anecdotal testing Today and Yesterday seems to indicate destroy() // is called by the garbage collector and everything is good. // Something to keep in mind though. return 0; } /** * Write function that is called when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ public function write($sessId, $data): bool { if ($this->writesDisabled) { return true; } return $this->saveSession($sessId, $data); } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ abstract protected function saveSession($sessId, $data): bool; }

* * @return void */ public function writeClose() { // The assumption is that we're using PHP's ext/session. // session_write_close() will actually overwrite $_SESSION with an // empty array on completion -- which leads to a mismatch between what // is in the storage object and $_SESSION. To get around this, we // temporarily reset $_SESSION to an array, and then re-link it to // the storage object. // // Additionally, while you _can_ write to $_SESSION following a // session_write_close() operation, no changes made to it will be // flushed to the session handler. As such, we now mark the storage // object isImmutable. $storage = $this->getStorage(); if (! $storage->isImmutable()) { $_SESSION = $storage->toArray(true); session_write_close(); $storage->fromArray($_SESSION); $storage->markImmutable(); } } /** * Attempt to set the session name * * If the session has already been started, or if the name provided fails * validation, an exception will be raised. * * @param string $name * @return SessionManager * @throws Exception\InvalidArgumentException */ public function setName($name) { if ($this->sessionExists()) { throw new Exception\InvalidArgumentException( 'Cannot set session name after a session has already started'

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
language	"fr"
VUFIND_SESSION	"dba192c8b2d61f8422362782f9dd11f2"
ui	"standard"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790601073.98 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "dba192c8b2d61f8422362782f9dd11f2" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1433}
SessionHelper	Laminas\Stdlib\ArrayObject {#1759}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"language=fr; VUFIND_SESSION=dba192c8b2d61f8422362782f9dd11f2; ui=standard"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.147"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"24588"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2512_00913/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2512_00913/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790601073.9634
REQUEST_TIME	1790601073

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler