Publications by authors named "Alexander Mitrushchenkov"

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Ultrafast proton transfer in a photoionized glycine by a mixed quantum-classical and quantum dynamics.
Kossi Kety, Jesús González-Vázquez, Piero Decleva, Jorge Delgado, Alicia Palacios, Alexander O Mitrushchenkov

J Chem Phys· October 2025

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A time-independent, variational method for studying the photodissociation of triatomic molecules.
Marco Pezzella, Georgi Mitev, Sergei N Yurchenko, Jonathan Tennyson, Alexander O Mitrushchenkov

Phys Chem Chem Phys· November 2024

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Optimizing Conical Intersections without Explicit Use of Non-Adiabatic Couplings.
Juan Sanz García, Rosa Maskri, Alexander Mitrushchenkov, Loïc Joubert-Doriol

J Chem Theory Comput· July 2024

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High-level ab initio evidence of bipyramidal Cu clusters as fluxional Jahn-Teller molecules.
Alexander O Mitrushchenkov, María Pilar de Lara-Castells

Chemphyschem· October 2023

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High-level ab initio evidence of bipyramidal Cu clusters as fluxional Jahn-Teller molecules.
Alexander O Mitrushchenkov, María Pilar de Lara-Castells

Chemphyschem· October 2023

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Stability and Reversible Oxidation of Sub-Nanometric Cu Metal Clusters: Integrated Experimental Study and Theoretical Modeling.
David Buceta, Shahana Huseyinova, Miguel Cuerva, Héctor Lozano, Lisandro J Giovanetti, Alexander O Mitrushchenkov

Chemistry· September 2023

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Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes.
María Pilar de Lara-Castells, Alexander O Mitrushchenkov

Front Chem· December 2021

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Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu Clusters.
Alexander O Mitrushchenkov, Alexandre Zanchet, Andreas W Hauser, María Pilar de Lara-Castells

J Phys Chem A· October 2021

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On the Accuracy of Mean-Field Spin-Orbit Operators for 3d Transition-Metal Systems.
Julia Netz, Alexander O Mitrushchenkov, Andreas Köhn

J Chem Theory Comput· September 2021

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Theoretical rovibronic spectroscopy of the calcium monohydroxide radical (CaOH).
Alec Owens, Victoria H J Clark, Alexander Mitrushchenkov, Sergei N Yurchenko, Jonathan Tennyson

J Chem Phys· June 2021

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A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of He, He, and para-H.
María Pilar de Lara-Castells, Alexander O Mitrushchenkov

Phys Chem Chem Phys· April 2021

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From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter.
María Pilar de Lara-Castells, Alexander O Mitrushchenkov

J Phys Chem Lett· July 2020

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The Molpro quantum chemistry package.
Hans-Joachim Werner, Peter J Knowles, Frederick R Manby, Joshua A Black, Klaus Doll, Alexander Mitrushchenkov

J Chem Phys· April 2020

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On the Stability of Cu Catalysts in Air Using Multireference Perturbation Theory.
Alexandre Zanchet, Patricia López-Caballero, Alexander O Mitrushchenkov, David Buceta, Manuel Arturo López-Quintela

J Phys Chem C Nanomater Interfaces· November 2019

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Spectroscopy of a rotating hydrogen molecule in carbon nanotubes.
María Pilar de Lara-Castells, Alexander O Mitrushchenkov

Phys Chem Chem Phys· February 2019

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Ab initio design of light absorption through silver atomic cluster decoration of TiO.
María Pilar de Lara-Castells, Carlos Cabrillo, David A Micha, Alexander O Mitrushchenkov, Tijo Vazhappilly

Phys Chem Chem Phys· July 2018

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Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing.
María Pilar de Lara-Castells, Andreas W Hauser, Alexander O Mitrushchenkov, Ricardo Fernández-Perea

Phys Chem Chem Phys· November 2017

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Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet.
María Pilar de Lara-Castells, Andreas W Hauser, Alexander O Mitrushchenkov

J Phys Chem Lett· September 2017

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Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods.
Nikolay A Bogdanov, Valentina Bisogni, Roberto Kraus, Claude Monney, Kejin Zhou, Alexander O Mitrushchenkov

J Phys Condens Matter· January 2017

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Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS anion.
Brian Finney, Alexander O Mitrushchenkov, Joseph S Francisco, Kirk A Peterson

J Chem Phys· December 2016

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Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model.
María Pilar de Lara-Castells, Alexander O Mitrushchenkov

J Phys Chem A· November 2015

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Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces.
María Pilar de Lara-Castells, Massimiliano Bartolomei, Alexander O Mitrushchenkov, Hermann Stoll

J Chem Phys· November 2015

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Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene.
María Pilar de Lara-Castells, Alexander O Mitrushchenkov, Hermann Stoll

J Chem Phys· September 2015

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Communication: unraveling the (4)He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@(4)He300/TiO2(110).
María Pilar de Lara-Castells, Néstor F Aguirre, Hermann Stoll, Alexander O Mitrushchenkov, David Mateo

J Chem Phys· April 2015

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Physisorbed H2@Cu(100) surface: potential and spectroscopy.
Eddy Bernard, Céline Houriez, Alexander O Mitrushchenkov, Marie Guitou, Gilberte Chambaud

J Chem Phys· February 2015

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