Resolving the size and charge of small particles: a predictive model of nanopore mechanicsThe movement of small particles and molecules through membranes is widespread and has far-reaching implications. Consequently, the development of mathematical models is essential for understanding…Samuel Bearden, Tigran M. Abramyan, Dmitry Gil et al.·Apr 26, 2024SaveLearn
Adaptive atomic basis setsAtomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each…Danish Khan, Maximilian L. Ach, O. Anatole von Lilienfeld·Apr 25, 2024SaveLearn
Analysis of Flame Structure and Interactions Between Chemical Reactions, Species Transport and Heat Release in Laminar FlamesA novel method for analyzing counterflow diffusion flames, inspired by Zurada's sensitivity approach for neural networks, is proposed to identify critical species influencing the heat release rate in…Liang Ji, Kalyanasundaram Seshadri·Apr 25, 2024SaveLearn
Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic tableElectronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although…G. -Q. Hai, L. Cândido, B. G. A. Brito et al.·Apr 25, 2024SaveLearn
Rational Designing of Anthocyanidins-Directed Near-Infrared Two-Photon Fluorescence ProbesRecently, two-photon fluorescent probes based on anthocyanidins molecules have attracted extensive attention due to their outstanding photophysical properties. However, there are only a few…Xiu-e Zhang, Xue Wei, Wei-Bo Cui et al.·Apr 25, 2024SaveLearn
HEroBM: a deep equivariant graph neural network for universal backmapping from coarse-grained to all-atom representationsMolecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems. Within this realm,…Daniele Angioletti, Stefano Raniolo, Vittorio Limongelli·Apr 25, 2024SaveLearn
Reduced density matrix formulation of quantum linear responseThe prediction of spectral properties via linear response (LR) theory is an important tool in quantum chemistry for understanding photo-induced processes in molecular systems. With the advances of…Theo Juncker von Buchwald, Karl Michael Ziems, Erik Rosendahl Kjellgren et al.·Apr 25, 2024SaveLearn
Simulating Ultrafast Transient Absorption Spectra from First Principles using a Time-Dependent Configuration Interaction ProbeTransient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an efficient and robust…Arshad Mehmood, Myles C. Silfies, Andrew S. Durden et al.·Apr 25, 2024SaveLearn
Photon correlation time-asymmetry and dynamical coherence in multichromophoric systemsWe theoretically investigate polarization-filtered two-photon correlations for the light emitted by a multichromophoric system undergoing excitation transport under realistic exciton-phonon…Charlie Nation, Hallmann Oskar Gestsson, Alexandra Olaya-Castro·Apr 24, 2024SaveLearn
-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic TherapyQuantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of…Anton Nykänen, Leander Thiessen, Elsi-Mari Borrelli et al.·Apr 24, 2024SaveLearn
The generalized method of separation of variables for diffusion-influenced reactions: Irreducible Cartesian tensors techniqueMotivated through various applications of the trapping diffusion-influenced reactions theory in physics, chemistry and biology, this paper deals with irreducible Cartesian tensors (ICT) technique…Sergey D. Traytak·Apr 24, 2024SaveLearn
Computational Design of Boron-Free Triangular Molecules with Inverted Singlet-Triplet Energy GapA novel, computationally designed, class of triangular-shape organic molecules with an inverted singlet-triplet (IST) energy gap is investigated with the aid of ab initio methods of electronic…M. W. Duszka, M. F. Rode, A. L. Sobolewski·Apr 24, 2024SaveLearn
A Rotational/Roto-translational Constraint Method for Condensed MatterIn condensed matter physics, particularly in perovskite materials, the rotational motion of molecules and ions is associated with important issues such as ion conduction mechanism. Constrained…Jitai Yang, Ke Li, Jia Liu et al.·Apr 23, 2024SaveLearn
Modeling of Collision-Induced Excitation and Quenching of Atomic NitrogenExcited atomic nitrogen atoms play an important role in plasma formation in hypersonic shock-waves, as happens during spacecraft reentry and other high velocity vehicle applications. In this study,…Yanze Wu, Majdi Hochlaf, George C. Schatz·Apr 22, 2024SaveLearn
Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methodsModeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction, as well as when electronic excited states are…Qiaohong Wang, Valay Agarawal, Matthew R. Hermes et al.·Apr 22, 2024SaveLearn
Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem ResolvedRabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation…Davood B. Dar, Anna Baranova, Neepa T. Maitra·Apr 22, 2024SaveLearn
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: an Application to Water Adsorption on AluminaReaxFF is a computationally efficient model for reactive molecular dynamics simulations, which has been applied to a wide variety of chemical systems. When ReaxFF parameters are not yet available for…Loïc Dumortier, Céline Chizallet, Benoit Creton et al.·Apr 22, 2024SaveLearn
Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTBWe introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional…Richard Einsele, Roland Mitrić·Apr 22, 2024SaveLearn
A Simple Molecular Model for Hydrated Silicate Ionic Liquids, a Realistic Zeolite PrecursorDespite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated…Jelle Vekeman, Dries Vandenabeele, Nikolaus Doppelhammer et al.·Apr 22, 2024SaveLearn
Physics-Informed Neural Networks and Beyond: Enforcing Physical Constraints in Quantum Dissipative DynamicsNeural networks (NNs) accelerate simulations of quantum dissipative dynamics. Ensuring that these simulations adhere to fundamental physical laws is crucial, but has been largely ignored in the…Arif Ullah, Yu Huang, Ming Yang et al.·Apr 22, 2024SaveLearn
React-OT: Optimal Transport for Generating Transition State in Chemical ReactionsTransition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternatively, many…Chenru Duan, Guan-Horng Liu, Yuanqi Du et al.·Apr 20, 2024SaveLearn
Can the combination of in situ differential impedance spectroscopy and 27Al NMR detect incongruent zeolite crystallization?Crystallizing zeolites with isotropic properties is critical to the chemical industry but can be extremely challenging as small deviations in the synthesis conditions can have extreme effects on the…Dries Vandenabeele, Nikolaus Doppelhammer, Sambhu Radhakrishnan et al.·Apr 20, 2024SaveLearn
Synergistic integration of physical embedding and machine learning enabling precise and reliable force fieldThe machine learning force field has achieved significant strides in accurately reproducing the potential energy surface with quantum chemical accuracy. However, it still faces significant…Lifeng Xu, Jian Jiang·Apr 20, 2024SaveLearn
Relativistic coupled cluster with completely renormalized and perturbative triples correctionsWe have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic…Stephen H. Yuwono, Run R. Li, Tianyuan Zhang et al.·Apr 20, 2024SaveLearn
Accurate and Fast Geometry Optimization with Time Estimation and Method SwitchingGeometry optimization is an important task in quantum chemical calculations to analyze the characteristics of molecules. A top concern on it is a long execution time because time-consuming energy and…Satoshi Imamura, Akihiko Kasagi, Eiji Yoshida·Apr 19, 2024SaveLearn