Observation of Dynamic Nuclear Polarization EchoesIt is demonstrated that the time evolution of the electron-nuclear polarization transfer process during pulsed dynamic nuclear polarization (DNP) can be reversed on a microsecond timescale, leading…Nino Wili, Anders B. Nielsen, José P. Carvalho et al.·Jun 26, 2024SaveLearn
Dissociative Recombination of CF+This work presents our theoretical study of the dissociative recombination (DR) of the closed-shell diatomic system CF+ based on an approach recently applied to the CH+ molecule. Our extended…Joshua Forer, Jeoffrey Boffelli, Mehdi Ayouz et al.·Jun 26, 2024SaveLearn
State-specific density functionals for excited states from ensemblesWe present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state…Tim Gould, Stephen G Dale, Leeor Kronik et al.·Jun 26, 2024SaveLearn
Computing linear optical spectra in the presence of nonadiabatic effects on Graphics Processing Units using molecular dynamics and tensor-network approachesWe compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic…Evan Lambertson, Dayana Bashirova, Kye E. Hunter et al.·Jun 26, 2024SaveLearn
Probing the effects of broken symmetries in machine learningSymmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to the physical sciences.…Marcel F. Langer, Sergey N. Pozdnyakov, Michele Ceriotti·Jun 25, 2024SaveLearn
A microscopic approach to crystallization: challenging the classical/non-classical dichotomyRecently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation…James F. Lutsko, Cédric Schoonen·Jun 25, 2024SaveLearn
Machine learning driven high-resolution Raman spectral generation for accurate molecular feature recognitionThrough the probing of light-matter interactions, Raman spectroscopy provides invaluable insights into the composition, structure, and dynamics of materials, and obtaining such data from portable and…Vikas Yadav, Abhay Kumar Tiwari, Soumik Siddhanta·Jun 25, 2024SaveLearn
Unraveling Abnormal Collective Effects via the Non-Monotonic Number Dependence of Electron Transfer in Confined Electromagnetic FieldsStrong light-matter coupling within an optical cavity leverages the collective interactions of molecules and confined electromagnetic fields, giving rise to the possibilities of modifying chemical…Shravan Kumar Sharma, Hsing-Ta Chen·Jun 24, 2024SaveLearn
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic GraphiteThe oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four…Gilberto A. Alou Angulo, Alejandro Rivero Santamaría, Céline Toubin et al.·Jun 24, 2024SaveLearn
A versatile and transportable endstation for controlled molecule experimentsWe report on a new versatile transportable endstation for controlled molecule (eCOMO) experiments providing a combination of molecular beam purification by electrostatic deflection and simultaneous…Wuwei Jin, Hubertus Bromberger, Lanhai He et al.·Jun 24, 2024SaveLearn
Deriving the Redfield equation for electronically open moleculesWe introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of…Bendik Stoa Sannes, Jacob Pedersen, Ida-Marie Hoyvik·Jun 24, 2024SaveLearn
Impact of Loss Mechanisms on Linear Spectra of Excitonic and Polaritonic AggregatesThe presence of loss mechanisms governed by empirical time-scales affect the dynamics and spectra of systems in profound ways. However, incorporation of these effects and their interaction with the…Devansh Sharma, Amartya Bose·Jun 24, 2024SaveLearn
Suitability of available interatomic potentials for Sn to model its 2D allotropesThe suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and…Marcin Maździarz·Jun 24, 2024SaveLearn
Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperaturesipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This…Tong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos et al.·Jun 23, 2024SaveLearn
Determining the Dielectric Constant of Solid/Liquid InterfacesThe dielectric constant () of interfacial water is an important parameter, but its measurement has posed challenges, and no consensus has been reached on a generalized…Somaiyeh Dadashi, Narendra M. Adhikari, Hao Li et al.·Jun 23, 2024SaveLearn
Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for WaterWe introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron…Joseph P. Heindel, Selim Sami, Teresa Head-Gordon·Jun 22, 2024SaveLearn
Correlation Functions From Tensor Network Influence Functionals: The Case of the Spin-Boson ModelWe investigate the application of matrix product state (MPS) representations of the influence functionals (IF) for the calculation of real-time equilibrium correlation functions in open quantum…Haimi Nguyen, Nathan Ng, Lachlan P. Lindoy et al.·Jun 22, 2024SaveLearn
Catalysis in Extreme Field Environments: The Case of Strongly Ionized SiO2 Nanoparticle SurfacesHigh electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced…Thomas M. Linker, Ritika Dagar, Alexandra Feinberg et al.·Jun 21, 2024SaveLearn
On-the-Fly Simulation of Two-Dimensional Fluorescence-Excitation SpectraTwo-dimensional (2D) fluorescence-excitation (2D-FLEX) spectroscopy is a recently proposed nonlinear femtosecond technique for the detection of photoinduced dynamics. The method records a…Sebastian V. Pios, Maxim F. Gelin, Luis Vasquez et al.·Jun 21, 2024SaveLearn
Dynamic Response of Ionic Current in Conical NanoporesIonic current rectification (ICR) of charged conical nanopores has various applications in fields including nanofluidics, bio-sensing, and energy conversion, whose function is closely related to the…Zhe Liu, Long Ma, Hongwen Zhang et al.·Jun 21, 2024SaveLearn
Towards polaritonic molecular orbitals for large molecular systemsA comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong…Yassir El Moutaoukal, Rosario R. Riso, Matteo Castagnola et al.·Jun 21, 2024SaveLearn
Phase-field simulations opening new horizons in corrosion researchThis work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its…E. Martínez-Pañeda·Jun 21, 2024SaveLearn
Rapid IRMPD analysis for glycomicsInfrared vibrational spectroscopy in the gas phase has emerged as a powerful tool to determine complex molecular structures with Angstrom accuracy. Among the different approaches IRMPD (InfraRed…Oznur Yeni, Baptiste Schindler, Baptiste Moge et al.·Jun 21, 2024SaveLearn
O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformationO-acetylations are functional modifications which can be found on different hydroxyl groups of glycans and which contribute to the fine tuning of their biological activity. Localizing the acetyl…Oznur Yeni, Amira Gharbi, Stéphane Chambert et al.·Jun 21, 2024SaveLearn
Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and ApplicationsThe increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular…Yuanheng Wang, Diptarka Hait, K. Grace Johnson et al.·Jun 21, 2024SaveLearn