Controlling the biodegradation rates of poly(globalide-co-ε-caprolactone) copolymers by post polymerization modificationControlling the degradation rates of polymers is crucial for their application in tissue engineering or to achieve degradation of the polymers in the wastewater purification. As hydrophobic…Camila Guindani, Graziâni Candiotto, Pedro H. H. Araújo et al.·Jan 10, 2024SaveLearn
In vitro degradation and cytotoxicity response of biobased nanoparticle prepared by thiol-ene polymerization in miniemulsionBiodegradability is a key feature for the application of polymeric devices in medicine. This study reports an experimental and theoretical study of the degradation of poly(thioether-ester) (PTEe)…Fernanda Hoelscher, Priscila B. Cardoso, Graziâni Candiotto et al.·Jan 10, 2024SaveLearn
State-Specific Coupled-Cluster Methods for Excited StatesWe reexamine , a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau determinants.…Yann Damour, Anthony Scemama, Denis Jacquemin et al.·Jan 10, 2024SaveLearn
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster AnsatzThe variational quantum eigensolver (VQE) framework has been instrumental in advancing near-term quantum algorithms. However, parameter optimization remains a significant bottleneck for VQE,…Weitang Li, Yufei Ge, Shixin Zhang et al.·Jan 10, 2024SaveLearn
Thermodynamics of Ionic Thermoelectrics for Low-Grade Heat HarvestingMore than half of the waste heat rejected into the environment has temperatures lower than 100 C, which accounts for nearly 85 PWh/year worldwide. Efficiently harvesting low-grade heat could…Xin Qian, Zhihao Ma, Qiangqiang Huang et al.·Jan 10, 2024SaveLearn
A Reduced Cost Four-Component Relativistic Unitary Coupled Cluster Method for MoleculesWe present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'' to derive an…Kamal Majee, Tamoghna Mukhopadhyay, Malaya K. Nayak et al.·Jan 9, 2024SaveLearn
Theory of Moment Propagation for Quantum Dynamics in Single-Particle DescriptionWe present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders…Nicholas Boyer, Christopher Shepard, Ruiyi Zhou et al.·Jan 9, 2024SaveLearn
Neutral electronic excitations and derivative discontinuities: An extended N-centered ensemble density functional theory perspectiveThis work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent N-centered ensembles…Filip Cernatic, Pierre-François Loos, Bruno Senjean et al.·Jan 9, 2024SaveLearn
Translational eigenstates of He@C60 from four-dimensional ab initio Potential Energy Surfaces interpolated using Gaussian Process RegressionWe investigate the endofullerene system 3He@C60 with a four-dimensional Potential Energy Surface (PES) to include the three He translational degrees of freedom and C60 cage radius. We…K. Panchagnula, D. Graf, F. E. A. Albertani et al.·Jan 9, 2024SaveLearn
Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH@SCAN(SIC) ApproachXYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J.…Sheng Bi, Shirong Wang, Igor Ying Zhang et al.·Jan 9, 2024SaveLearn
Exchange-correlation entropy from the generalized thermal adiabatic connectionWarm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in…Brittany P. Harding, Zachary Mauri, Vera Xie et al.·Jan 9, 2024SaveLearn
Quantum coherence in dissociative electron attachment: isotope effectDissociative electron attachment (DEA) is one of the processes that shows a strong coupling between the nuclear and electronic degrees of freedom in a molecule. This coupling results in an efficient…Suvasis Swain, Akshay Kumar, E. Krishnakumar et al.·Jan 8, 2024SaveLearn
End-to-End Crystal Structure Prediction from Powder X-Ray DiffractionPowder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only…Qingsi Lai, Fanjie Xu, Lin Yao et al.·Jan 8, 2024SaveLearn
A Hybrid Quantum Computing Pipeline for Real World Drug DiscoveryQuantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However,…Weitang Li, Zhi Yin, Xiaoran Li et al.·Jan 8, 2024SaveLearn
Can GW Handle Multireference Systems?Due to the infinite summation of bubble diagrams, the GW approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, where this family of…Abdallah Ammar, Antoine Marie, Mauricio Rodríguez-Mayorga et al.·Jan 8, 2024SaveLearn
The role of anharmonicity in single-molecule spin-crossoverWe exploit the system-bath paradigm to investigate anharmonicity effects of vibrations on spin-crossover (SCO) in a single molecule. Focusing on weak coupling, we use the linear response…Chuan Guan, Yun-An Yan·Jan 8, 2024SaveLearn
Understanding the Cavity Born-Oppenheimer ApproximationExperiments have demonstrated that vibrational strong coupling between molecular vibrations and light modes can significantly change molecular properties, such as ground-state reactivity. Theoretical…Marit R. Fiechter, Jeremy O. Richardson·Jan 7, 2024SaveLearn
Extending the definition of atomic basis sets to atoms with fractional nuclear chargeAlchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species…Giorgio Domenichini·Jan 6, 2024SaveLearn
Towards the "puzzle" of Chromium dimer Cr2: predicting the Born-Oppenheimer rovibrational spectrumThe experimentally-observed non-trivial electronic structure of the Cr2 dimer has made the calculation of its potential energy curve a theoretical challenge in the last decades. By matching the…Horacio Olivares-Pilón, Daniel Aguilar-Díaz, Alexander V. Turbiner·Jan 6, 2024SaveLearn
MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamicsWe describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The…Ibrahim Dawod, Sebastian Cardoch, Tomas André et al.·Jan 6, 2024SaveLearn
Quantum criticality in chains of planar rotors with dipolar interactionsIn this contribution we perform a density matrix renormalization group study of chains of planar rotors interacting via dipolar interactions. By exploring the ground state from weakly to strongly…Tobias Serwatka, Pierre-Nicholas Roy·Jan 5, 2024SaveLearn
Enhancing the Quality and Reliability of Machine Learning Interatomic Potentials through Better Reporting PracticesRecent developments in machine learning interatomic potentials (MLIPs) have empowered even non-experts in machine learning to train MLIPs for accelerating materials simulations. However, the current…Tristan Maxson, Ademola Soyemi, Benjamin W. J. Chen et al.·Jan 4, 2024SaveLearn
A quantum chemistry approach to linear vibro-polaritonic IR spectra with perturbative electron-photon correlationIn the vibrational strong coupling (VSC) regime, molecular vibrations and resonant low-frequency cavity modes form light-matter hybrid states, named vibrational polaritons, with characteristic IR…Eric W. Fischer, Jan A. Syska, Peter Saalfrank·Jan 4, 2024SaveLearn
Dispersion with Fixed Diagonal Matrices: Exchange energy correction and an assessment of the Becke-Roussel exchange holeAn exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel…Timo Weckman·Jan 4, 2024SaveLearn
Graph Neural Networks for Surfactant Multi-Property PredictionSurfactants are of high importance in different industrial sectors such as cosmetics, detergents, oil recovery and drug delivery systems. Therefore, many quantitative structure-property relationship…Christoforos Brozos, Jan G. Rittig, Sandip Bhattacharya et al.·Jan 3, 2024SaveLearn