Measurement of Coherent Vibrational Dynamics with X-ray Transient Absorption Spectroscopy Simultaneously at the Carbon K- and Chlorine L2,3- EdgesX-ray Transient Absorption Spectroscopy near the carbon K-edge (1s, 285 eV) and chlorine L2,3 edges (2p, 200 eV) is used to study the nuclear dynamics of CCl4 vibrationally…Andrew D. Ross, Diptarka Hait, Valeriu Scutelnic et al.·May 8, 2024SaveLearn
Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen BondingThis article presents a comprehensive computational investigation into chalcogen bonding interactions, focusing specifically on elucidating the role of subvalence (n-1)d and (n-1)sp correlation.…Nisha Mehta, Jan M. L. Martin·May 8, 2024SaveLearn
Data-Error Scaling Laws in Machine Learning on Combinatorial Mutation-prone Sets: Proteins and Small MoleculesWe investigate trends in the data-error scaling laws of machine learning (ML) models trained on discrete combinatorial spaces that are prone-to-mutation, such as proteins or organic small molecules.…Vanni Doffini, O. Anatole von Lilienfeld, Michael A. Nash·May 8, 2024SaveLearn
Range separation of the interaction potential in intermolecular and intramolecular symmetry-adapted perturbation theorySymmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant…Du Luu, Clemence Corminboeuf, Konrad Patkowski·May 8, 2024SaveLearn
Predicting the binding of small molecules to proteins through invariant representation of the molecular structureWe present a computational scheme for predicting the ligands that bind to a pocket of known structure. It is based on the generation of a general abstract representation of the molecules, which is…R. Beccaria, A. Lazzeri, G. Tiana·May 8, 2024SaveLearn
pH-sensitive spontaneous decay of functionalised carbon dots in solutionsCarbon quantum dots have become attractive in various applications, such as drug delivery, biological sensing, photocatalysis, and solar cells. Among these, pH sensing via luminescence lifetime…Denise Dilshener, Drew F. Parsons, Johannes Fiedler·May 8, 2024SaveLearn
Basis set extrapolation from the vanishing counterpoise correction conditionBasis set extrapolations are typically rationalized either from analytical arguments involving the partial-wave or principal expansions of the correlation energy in helium-like systems, or from…Vladimir Fishman, Emmanouil Semidalas, Jan M. L. Martin·May 7, 2024SaveLearn
Mean-Field Ring Polymer Rates Using a Population Dividing SurfaceMean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to…Nathan London, Siyu Bu, Britta Ann Johnson et al.·May 7, 2024SaveLearn
Third density and acoustic virial coefficients of helium isotopologues from ab initio calculationsImproved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both 4He and 3He. For the third…Daniele Binosi, Giovanni Garberoglio, Allan H. Harvey·May 7, 2024SaveLearn
σ/π character of H-bonding in water clustersHydrogen bonds are typically treated as sufficiently localized directional intermolecular bonds, in which dispersion and electrostatic contributions can be distinguished. However, being formed…Aleksandr S. Bedniakov, Yulia V. Novakovskaya·May 7, 2024SaveLearn
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functionsA new computational framework for spinor-based relativistic exact two-component (X2C) calculations is developed using contracted basis sets with a spin-orbit contraction scheme. Generally contracted…Chaoqun Zhang, Kirk A. Peterson, Kenneth G. Dyall et al.·May 7, 2024SaveLearn
Stochastic simulation of binary annihilation reactions within q-analysis formalismAlthough Gillespie's algorithm is justified under a set of axioms based on the assumption of homogeneity of the system, many chemical systems deviate from this assumption, as is the case for…José Bastardo, Ney Luiggi·May 7, 2024SaveLearn
Reverse Intersystem Crossing Dynamics in Vibronically Modulated Inverted Singlet-Triplet Gap System: A Wigner Phase Space StudyWe inspect the origin of the inverted singlet-triplet gap (INVEST) and slow change in the reverse intersystem crossing (rISC) rate with temperature, as recently observed. A Wigner phase space study…Pijush Karak, Pradipta Manna, Ambar Banerjee et al.·May 6, 2024SaveLearn
Interactions and cold collisions of AlF in the ground and excited electronic states with HeAluminium monofluoride (AlF) is a promising candidate for laser cooling and the production of dense ultracold molecular gases, thanks to its relatively high chemical stability and diagonal…Sangami Ganesan-Santhi, Matthew D. Frye, Marcin Gronowski et al.·May 6, 2024SaveLearn
Quantum Chemistry Model of Surface Reactions and Kinetic Model of Diamond Growth: Effects of CH3 Radicals and C2H2 Molecules at Low-Temperatures CVDThe objective of this study is to explore conditions that facilitate a significant reduction in substrate temperature during diamond growth. The typical temperature for this process is around 1200K;…Yuri Barsukov, Igor D. Kaganovich, Mikhail Mokrov et al.·May 5, 2024SaveLearn
Compactification of Determinant Expansions via TranscorrelationAlthough selected configuration interaction (SCI) algorithms can tackle much larger Hilbert spaces than the conventional full CI (FCI) method, the scaling of their computational cost with respect to…Abdallah Ammar, Anthony Scemama, Pierre-François Loos et al.·May 4, 2024SaveLearn
Deep Learning of ab initio Hessians for Transition State OptimizationIdentifying transition states -- saddle points on the potential energy surface connecting reactant and product minima -- is central to predicting kinetic barriers and understanding chemical reaction…Eric C. -Y. Yuan, Anup Kumar, Xingyi Guan et al.·May 3, 2024SaveLearn
Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary MixturesAn azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult, due to the complexities…Xiaoyu Wang, Bingqing Cheng·May 3, 2024SaveLearn
Water Structure and Electric Fields at the Interface of Oil DropletsMesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and…Lixue Shi, R. Allen LaCour, Xiaoqi Lang et al.·May 3, 2024SaveLearn
Vibrational Entanglement through the Lens of Quantum Information MeasuresWe introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this…Nina Glaser, Alberto Baiardi, Annina Z. Lieberherr et al.·May 3, 2024SaveLearn
Theoretical study of the excitation function in the CN + C2H6 hydrogen transfer reaction. Effect of vibrational excitationTo gain insight into the dynamics of the CN + C2H6 gas-phase reaction, quasi-classical trajectory (QCT) calculations were performed on a full-dimensional analytical potential energy surface. This…Joaquin Espinosa-Garcia, Cipriano Rangel, Jose C. Corchado·May 3, 2024SaveLearn
The Role of Charge in Microdroplet Redox ChemistryIn charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative…Joseph P. Heindel, R. Allen LaCour, Teresa Head-Gordon·May 3, 2024SaveLearn
Mori generalized master equations offer an efficient route to predict and interpret transportPredicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive computational expense, we…Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo·May 2, 2024SaveLearn
Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemesWe assessed three schemes for propagating a variable-width (thawed) Gaussian wave packet moving under the influence of Morse or double-well potentials with parameters that are chemically…Ilya G. Ryabinkin, Rami Gherib, Scott N. Genin·May 2, 2024SaveLearn
The orientation dependence of cavity-modified chemistryRecent theoretical studies have explored how ultra-strong light--matter coupling can be used as a handle to control chemical transformations. Ab initio cavity quantum electrodynamics (QED)…Marcus D. Liebenthal, A. Eugene DePrince·May 2, 2024SaveLearn