A Relationship between the Molecular Parity-Violation Energy and the Electronic Chirality MeasureWhen the weak-forces producing parity-violating effects are taken into account, there is a tiny energy difference between the total electronic energies of two enantiomers ( EPV), which…Juan J. Aucar, Alessandro Stroppa, Gustavo A. Aucar·Mar 2, 2026SaveLearn
Weiner's theory for exactly solvable Schr\"odinger equation with symmetric double well potentialThe Weiner's theory (WT) is developed on the basis of the exactly solvable Schr\"odinger equation with trigonometric double-well potential (TDWP). The symmetric case of TDWP is considered. This…A. E. Sitnitsky·Mar 2, 2026SaveLearn
Generalized quantum master equation from memory kernel coupling theoryThe generalized quantum master equation provides a powerful framework for non-Markovian dynamics of open quantum systems. However, the accurate and efficient evaluation of the memory kernel remains a…Rui-Hao Bi, Wei Liu, Wenjie Dou·Mar 2, 2026SaveLearn
Designing the Haystack: Programmable Chemical Space for Generative Molecular DiscoveryChemical space exploration underlies drug discovery, yet most generative models treat chemical space as a fixed, implicitly learned distribution, focusing on sampling molecules rather than…Yuchen Zhu, Donghai Zhao, Yangyang Zhang et al.·Feb 28, 2026SaveLearn
Laser-induced, blackbody-radiation-assisted rovibrational cooling of symmetric-top molecular ions: NH3+ and ND3+Quantum-state preparation of molecular ions is a prerequisite for precision spectroscopy and controlled studies of cold ion-molecule dynamics. While such control has been extensively developed for…Archisman Sinha, Brianna R. Heazlewood, Nabanita Deb·Feb 28, 2026SaveLearn
Relativistic Complete Active Space Self-consistent-Field Method with a Hierarchy of Exact Two-Component HamiltoniansThe development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a…Xubo Wang, Sen Wang, Yixuan Wu et al.·Feb 27, 2026SaveLearn
Exact factorization of a many-body wavefunction beyond the electron-nuclear problemThis Review is devoted to the presentation of the exact factorization as a framework employed to study a variety of quantum-mechanical many-body problems. Since its original formulation in the 70s,…Peter Schürger, Sara Giarrusso, Federica Agostini·Feb 27, 2026SaveLearn
Uncovering sustainable personal care ingredient combinations using scientific modellingPersonal care formulations often contain synthetic and non-biodegradable ingredients, such as silicone and mineral oils, which can offer a unique performance. However, due to regulations like the EU…Sandip Bhattacharya, Vanessa da Silva, Christina Kohlmann·Feb 27, 2026SaveLearn
Photoluminescence Line Shapes of Nanocrystals: Contributions from First- and Second-Order Vibronic CouplingsWe present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton-phonon coupling directly from the…Kaiyue Peng, Bokang Hou, Kailai Lin et al.·Feb 27, 2026SaveLearn
Tensor Hypercontraction Error Correction Using RegressionWavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron…Ishna Satyarth, Eric C. Larson, Devin A. Matthews·Feb 27, 2026SaveLearn
Molecular Electron Transfer in Optical Cavities: From Excitonic to Vibronic PolaritonsStrong coupling between molecular excitations and quantized electromagnetic fields in optical cavities provides a powerful means to control the physical and chemical properties of molecular systems.…Takumi Hidaka, Tomohiro Fukushima, Nguyen Thanh Phuc·Feb 27, 2026SaveLearn
Drifting to Boltzmann: Million-Fold Acceleration in Boltzmann Sampling with Force-Guided DriftingSampling molecular conformations from the Boltzmann distribution is essential for computational chemistry, but iterative diffusion methods are prohibitively slow. Drifting Models offer one-step…Pipi Hu·Feb 26, 2026SaveLearn
Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and TheoryA peculiar electron correlation effect, leading to orbital rotation upon ionization, theoretically predicted long ago, was never experimentally characterized. The effect is expected to appear…L. Schio, M. Alagia, T. Moitra et al.·Feb 26, 2026SaveLearn
Learning Thermal Response Forces: A Method for Extending the Thermodynamic Transferability of Coarse-Grained Models via Machine-LearningMachine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freedom while retaining…Patrick G. Sahrmann, Benjamin T. Nebgen, Kipton Barros et al.·Feb 26, 2026SaveLearn
Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfacesAtomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of…Lucas B. T. de Kam, Jia-Xin Zhu, Ankit Mathanker et al.·Feb 26, 2026SaveLearn
Chemical Reaction Engineering and Catalysis: AI/ML Workflows and Self-Driving LaboratoriesChemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced…Rigoberto Advincula, Jihua Chen·Feb 26, 2026SaveLearn
MBD-ML: Many-body dispersion from machine learning for molecules and materialsVan der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must also be accurately…Evgeny Moerman, Adil Kabylda, Almaz Khabibrakhmanov et al.·Feb 25, 2026SaveLearn
Inclusion of Three-body Correction to Relativistic Equation-of-Motion Coupled Cluster Method: The Application to Electron Detachment ProblemWe present the formulation and implementation of triples correction scheme to the relativistic equation-of-motion coupled-cluster method for ionization potential. Both full and partial triples…Mrinal Thapa, Achinyta Kumar Dutta·Feb 25, 2026SaveLearn
Modeling the coincident three-ion momentum imaging of diiodomethane photodissociation on reduced-dimensional potential energy surfacesWe present an efficient theoretical model to simulate observables in the time-resolved coincident three-ion Coulomb explosion experiment of diiodomethane. The model employs two degrees of freedom to…Yijue Ding·Feb 25, 2026SaveLearn
The Effect of Base-Pairing on the Shape Resonances of NucleobasesIn this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine-cytosine (GC)…Jishnu Narayanan S J, Divya Tripathi, Idan Haritan et al.·Feb 24, 2026SaveLearn
Density Functional Theory Predictions of Derivative Thermodynamic Properties of a Confined FluidFluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination.…Gennady Y. Gor, Geordy Jomon, Andrei L. Kolesnikov·Feb 24, 2026SaveLearn
Electron Attachment Induced Shape Resonances in AT Base PairsIn this work, we investigated the influence of base pairing and π-π stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. Resonance…Sneha Arora, Jishnu Narayanan SJ, Achintya Kumar Dutta·Feb 24, 2026SaveLearn
Molecular Representations for AI in Chemistry and Materials Science: An NLP PerspectiveDeep learning, a subfield of machine learning, has gained importance in various application areas in recent years. Its growing popularity has led it to enter the natural sciences as well. This has…Sanjanasri JP, Pratiti Bhadra, N. Sukumar et al.·Feb 24, 2026SaveLearn
Continuous Local Symmetry: Connection to Reactivity and RecognitionSymmetry is one of the most beautiful yet mysterious concepts in science. In chemical systems, presence of local symmetries at specific fragments often serve as driving forces behind many…Duc Anh Lai, Devin A. Matthews·Feb 24, 2026SaveLearn
Direct Variational Calculation of Two-Electron Reduced Density Matrices via Semidefinite Machine LearningWe introduce a data-driven framework for approximating the convex set of N-representable two-electron reduced density matrices (2-RDMs). Traditional approaches characterize this set through linear…Luis H. Delgado-Granados, David A. Mazziotti·Feb 23, 2026SaveLearn