Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?
Marcus Schwarting, Nathan A. Seifert, Michael J. Davis et al.
Chemical Physics papers — page 143
physics.chem-phBrowse archive
Lightweight Geometric Deep Learning for Molecular Modelling in Catalyst Discovery
Patrick GeitnerPhotochemistry upon charge separation in triphenylamine derivatives from fs to μs
Hendrik J. Brockmann, Letao Huang, Felix Hainer et al.Rare Event Sampling using Smooth Basin Classification
Sander Vandenhaute, Tom Braeckevelt, Pieter Dobbelaere et al.Multi-mode masers of thermally polarized nuclear spins in solution NMR
Vineeth Francis Thalakottoor Jose Chacko, Alain Louis-Joseph, Daniel AbergelNonequilibrium properties of autocatalytic networks
Armand DesponsPerformant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
Xing Zhang, Chenghan Li, Hong-Zhou Ye et al.Selecting High-Dimensional Representations of Physical Systems by Reweighted Diffusion Maps
Jakub RydzewskiA coarse-grained description of anharmonic lattice environments affecting the quantum dynamics of charge carriers
Kuniyuki Miwa, Souichi Sakamoto, Ken Funo et al.Spectral Map: Embedding Slow Kinetics in Collective Variables
Jakub RydzewskiEfficient configuration-interaction models for photoionization of molecular dimers
Julio C Ruivo, Thomas Meltzer, Alex G Harvey et al.Reaction Rate Theory for Electric Field Catalysis in Solution
Sohang Kundu, Timothy C. BerkelbachMethane and oxygen from energy-efficient, low temperature in situ resource utilization enables missions to Mars
M. Shahid, B. Chambers, S. SankarasubramanianEffect of cathode porosity on the Lithium air cell oxygen reduction reaction
Jeongwook Seo, Shrihari Sankarasubramanian, Nikhilendra Singh et al.Approximation of the electronic terms of diatomic molecules by the Morse function. The role of anharmonicity. II. Simple terms
G. S. Denisov, R. E. AsfinElectrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
Chunyi Zhang, Marcos Calegari Andrade, Zachary K. Goldsmith et al.A theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space
Dobromir A. Kalchevski, Dimitar V. Trifonov, Stefan K. Kolev et al.Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model
Georgi B. Mitev, Jonathan Tennyson, Sergey N. YurchenkoReference Energies for Double Excitations: Improvement and Extension
Fábris Kossoski, Martial Boggio-Pasqua, Pierre-François Loos et al.Coherent control from quantum committment probabilities
Michelle C. Anderson, Amro Dodin, Thomas P. Fay et al.Calculation of DC Stark Resonances for the Ammonia Molecule
Patrik Pirkola, Marko HorbatschTheoretical analysis of chemical reactions using a variational quantum eigensolver method without specifying molecular charge
Soichi Shirai, Takahiro Horiba, Hirotoshi HiraiThe role of chemo-mechanical modelling in the development of battery technology -- a perspective
A. Boyce, E. Martínez-Pañeda, P. R. ShearingMiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė et al.IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment
Jakub K. Sowa, Danielle M. Cadena, Arshad Mehmood et al.