Excited States from Quasiparticle Hamiltonian Based on Density Functional TheoryRecent advances in occupancy extrapolation (OE) show that potential of orbital-occupation based energy functions can describe electronic excitations. Here, the OE method in the particle-hole channel…Yang Shen, Yichen Fan, Weitao Yang·Apr 29, 2026SaveLearn
Stepping up enhanced rate calculations with EATR-floodingSeveral recent methods have shown that it is possible to compute rate constants of very slow biomolecular processes using simulations where a time-dependent bias is added along one or several…Nicodemo Mazzaferro, Willmor J Pena Ccoa, Pilar Cossio et al.·Apr 29, 2026SaveLearn
Effect of reaction temperature on nascent carbonaceous particles from toluene shock-tube pyrolysis: Insights from FTIR and Raman spectroscopyThe transition from gaseous precursors to nascent solid particles and their subsequent structural maturation were investigated in single-pulse shock-tube experiments using ex situ Fourier-transform…Meysam K. Rezaeian, Can Shao, Jürgen Herzler et al.·Apr 29, 2026SaveLearn
Physics-based modeling of cyclic and calendar aging of LIBs with Si-Gr composite anodesHigher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its…Micha C. J. Philipp, Lukas Köbbing, Alexander Karger et al.·Apr 29, 2026SaveLearn
Resolving Open Problems on the Hyper-Zagreb Index and its Chemical ApplicationsTopological indices are numerical invariants derived from molecular graphs and play an important role in characterizing chemical compounds and predicting their properties. Among the earliest…Kinkar Chandra Das, Jayanta Bera·Apr 29, 2026SaveLearn
Seniority-zero Quadratic Canonical Transformation TheoryWe propose a method to solve the Schrödinger equation for systems with static/strong electron correlation using Hamiltonian transformations. Building on our previous work on seniority-zero canonical…Daniel F. Calero-Osorio, Paul W. Ayers·Apr 29, 2026SaveLearn
A Scalable Diagonalization Framework for Tensor-Product Bitstring Selected Configuration InteractionSelected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the…Enhua Xu, William Dawson, Himadri Pathak et al.·Apr 29, 2026SaveLearn
DFT-assisted natural abundance 13C zero-field NMR via optical magnetometryZero-field (ZF) nuclear magnetic resonance (NMR) spectroscopy probes scalar J-couplings between nuclei while dispensing with large homogeneous magnetic fields, enabling low-cost and geometrically…Blake Andrews, Xiao Liu, Raphael Zumbrunn et al.·Apr 28, 2026SaveLearn
AI-Powered Surrogate Modelling for Multiscale Combustion: A Critical Review and OpportunitiesRecent advances in combustion science have led to the generation of large volumes of data from high-fidelity simulations, detailed chemical-kinetic calculations and engine-relevant measurements and…Amirali Shateri, Zhiyin Yang, Yuying Yan et al.·Apr 28, 2026SaveLearn
Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine LearningSurface hopping (SH) methods are typically employed to simulate ultrafast nonadiabatic processes, but long timescales often remain beyond their reach. To address this, accelerated SH scheme mitigate…Jakub Martinka, Mahesh Kumar Sit, Pavlo O. Dral et al.·Apr 28, 2026SaveLearn
Excitation of Low-Frequency Modes and the Effects of Protein Dynamics on Spectral Densities of Bacteriochlorophyll MoleculesIn the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting…Sayan Maity, Tristan A. Mauck, Ulrich Kleinekathöfer·Apr 28, 2026SaveLearn
Prominent Signatures of Energy Transfer in Action-Detected Spectra of a Cyanobacterial Photosynthetic ProteinAction-detected two-dimensional electronic spectroscopy (A-2DES) could potentially be a versatile chemical tool with applicability across a range of photophysical observables such as photocurrent,…Sayan Ghosh, Amitav Sahu, Stephanie Gonzalez-Migoni et al.·Apr 28, 2026SaveLearn
Novel Chemical Pathways for the Formation of Nucleobase Precursors via Benzene π-Bond Addition to HCNWe propose a simple and efficient pathway for the formation of precursors to core nucleobases in DNA and RNA using a suite of computational chemistry methods. Benzene, which is thermochemically…Jeehyun Yang, Danica J. Adams, Renyu Hu et al.·Apr 28, 2026SaveLearn
Thermal conductivity of aligned polymers with kinksThermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly…Igor V. Parshin, Igor V. Rubtsov, Alexander L. Burin·Apr 27, 2026SaveLearn
13C and 19F Nucleus-Electron Correlation and Self-EnergiesWe present a theoretical and numerical study of the correlation between electrons and the fermionic 13C and 19F nuclei. We use the random-phase approximation (RPA) as a valuable tool in…Janina Vohdin, Christof Holzer·Apr 27, 2026SaveLearn
Computational Design and Experimental Validation of Photoactive PARP1 InhibitorsLight-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and…Simon Axelrod, Miroslav Kašpar, Kristýna Jelínková et al.·Apr 27, 2026SaveLearn
Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experimentsMachine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their…Matthias Kellner, Teitur Hansen, Thomas Bligaard et al.·Apr 27, 2026SaveLearn
Enhancing molecular dynamics with equivariant machine-learned densitiesMachine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables…Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto et al.·Apr 27, 2026SaveLearn
Vib2Conf: AI-driven discrimination of molecular conformations from vibrational spectraRetrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular…Xin-Yu Lu, De-Yi Lin, Tong Zhu et al.·Apr 27, 2026SaveLearn
A Machine-Learned Symbolic Committor for a Chemical Reaction: Retinal IsomerizationThe thermal cis-trans isomerization around the C13=C14 double bond of retinal is a prototypical high-barrier reaction whose mechanism hinges on subtle out-of-plane bending motions. We apply…Kai Töpfer, Gianmarco Lazzeri, Vittoria Ossanna et al.·Apr 27, 2026SaveLearn
Spectral structure and controlled energy linearization of Feshbach effective Hamiltonians in a molecular quantum quenchWe establish spectral conditions under which a first-order energy linearization of a projected Feshbach Hamiltonian is controlled. When the support of the induced self-energy spectral measure lies…Georgii V. D'yakonov·Apr 26, 2026SaveLearn
Broadband impulsive stimulated Raman spectroscopy reveals electronic state-specific vibronic coupling and vibrational coherence transfer through nonadiabatic electronic couplingVibrational wavepacket dynamics in the ground (X) and excited (B) electronic states of iodine under impulsive-pump/broadband-probe excitation are revisited. A method for accurate chirp correction,…Ramandeep Kaur, Shaina Dhamija, Garima Bhutani et al.·Apr 26, 2026SaveLearn
Effects of Porous Media Properties and Flow Environment on Drug Release from Porous ImplantsDrug-Filled Porous Implants (DFPIs) are an innovative solution for delivering drugs in a controlled and sustained manner to target sites. To optimize their performance across various physiological…Pawan Kumar Pandey, KVS Chaithanya, Prateek K. Jha·Apr 25, 2026SaveLearn
Charge order, domain order, ideal mixing and absence of demixing in 2D binary mixtures of alcoholsBinary mixtures of two dimensional, site-based models of alcohols are investigated by computer simulations, with a focus on ideal mixing, local clustering and miscibility trends. Four representative…Lydia Chelli, Aurélien Perera·Apr 24, 2026SaveLearn
Pressure-Temperature Phase Diagram and λ-Transition in Liquid SulfurUsing molecular dynamics simulations driven by a machine-learned interatomic potential, we investigate at low to intermediate pressures the λ-transition of sulfur, a temperature-induced…Sonia Salomoni, Frédéric Datchi, A. Marco Saitta et al.·Apr 24, 2026SaveLearn