Towards DMC accuracy across chemical space with scalable -QMLIn the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by numerically solving the…Bing Huang, O. Anatole von Lilienfeld, Jaron T. Krogel et al.·Oct 12, 2022SaveLearn
Internal Conversion Rates from the Extended Thawed Gaussian Approximation: Theory and ValidationThe theoretical prediction of the rates of nonradiative processes in molecules is fundamental to assess their emissive properties. In this context, global harmonic models have been widely used to…Michael Wenzel, Roland Mitric·Oct 11, 2022SaveLearn
Enhanced diastereocontrol via strong light-matter interactions in an optical cavityThe enantiopurification of racemic mixtures of chiral molecules is important for a range of applications. Recent work has shown that chiral group-directed photoisomerization is a promising approach…Nam Vu, Grace M. McLeod, Kenneth Hanson et al.·Oct 10, 2022SaveLearn
Understanding the Energy Gap Law under Vibrational Strong CouplingThe rate of non-radiative decay between two molecular electronic states is succinctly described by the energy gap law, which suggests an approximately-exponential dependence of the rate on the…Yong Rui Poh, Sindhana Pannir-Sivajothi, Joel Yuen-Zhou·Oct 10, 2022SaveLearn
One-electron self-interaction error and its relationship to geometry and higher orbital occupationDensity Functional Theory (DFT) sees prominent use in computational chemistry and physics, however, problems due to the self-interaction error (SIE) pose additional challenges to obtaining…Dale R. Lonsdale, Lars Goerigk·Oct 7, 2022SaveLearn
Cluster Amplitudes and Their Interplay with Self-Consistency in Density Functional MethodsDensity functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations…Greta Jacobson, Juan M. Marmolejo-Tejada, Martín A. Mosquera·Oct 7, 2022SaveLearn
Perspective: "Relativity + Correlation + QED = Experiment''The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of…Wenjian Liu·Oct 7, 2022SaveLearn
Definition of the Pnictogen Bond: A PerspectiveThis article proposes a definition for the term pnictogen bond and lists its donors, acceptors, and characteristic features. These may be invoked to identify this specific subset of the inter- and…Arpita Varadwaj, Pradeep R. Varadwaj, Helder M. Marques et al.·Oct 6, 2022SaveLearn
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug DesignShape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known…Keir Adams, Connor W. Coley·Oct 6, 2022SaveLearn
An ab initio study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representationWe present an ab initio study of the rovibronic spectra of sulfur monoxide (32S16O) using internally contracted multireference confoguration interaction (ic-MRCI) method and aug-cc-pV5Z…Ryan P. Brady, Sergey N. Yurchenko, Gap-Sue Kim et al.·Oct 6, 2022SaveLearn
Surface-specific vibrational spectroscopy of interfacial water reveals large pH change near graphene electrode at low current densitiesMolecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces…Yongkang Wang, Takakazu Seki, Xuan Liu et al.·Oct 5, 2022SaveLearn
Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimerThe constitutive laws of hydrogen bonds (H-bonds) are central to understanding microphysical processes not precisely observed, especially in terms of structural properties. Previous experiences in…Rui Liu, Xinrui Yang, Famin Yu et al.·Oct 5, 2022SaveLearn
Free Volume Model Analysis of the O2- Ion Mobility in Dense Ar GasWe report the results of the experiment aimed at measuring the mobility of O2- ions in dense argon gas in the temperature range 180 K < T < 300 K. We show that an adequate theoretical description of…Armando Francesco Borghesani, Frederic Aitken·Oct 4, 2022SaveLearn
The Surface of Electrolyte Solutions is StratifiedThe distribution of ions at the air/water interface plays a decisive role in many natural processes. It is generally understood that polarizable ions with low charge density are surface-active,…Yair Litman, Kuo-Yang Chiang, Takakazu Seki et al.·Oct 4, 2022SaveLearn
On the relative efficacy of electropermeation and isothermal desorption approaches for measuring hydrogen diffusivityThe relative efficacy of electrochemical permeation (EP) and isothermal desorption spectroscopy (ITDS) methods for determining the hydrogen diffusivity is investigated using cold-rolled pure iron.…A. Zafra, Z. Harris, E. Korec et al.·Oct 4, 2022SaveLearn
Polariton Enhanced Free Charge Carrier Generation in Donor-Acceptor Cavity Systems by a Second-Hybridization MechanismCavity quantum electrodynamics has been studied as a potential approach to modify free charge carrier generation in donor-acceptor heterojunctions because of the delocalization and controllable…Weijun Wu, Andrew E. Sifain, Courtney A. Delpo et al.·Oct 3, 2022SaveLearn
A perspective on the microscopic pressure (stress) tensor: history, current understanding, and future challengesThe pressure tensor (equivalent to the negative stress tensor) at both microscopic and macroscopic levels is fundamental to many aspects of engineering and science, including fluid dynamics, solid…Kaihang Shi, Edward Smith, Erik E. Santiso et al.·Oct 3, 2022SaveLearn
The MRChem multiresolution analysis code for molecular electronic structure calculations: performance and scaling propertiesMRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark…Peter Wind, Magnar Bjørgve, Anders Brakestad et al.·Oct 3, 2022SaveLearn
Demystification of Entangled Mass Action LawRecently, Gorban (2021) analysed some kinetic paradoxes of the transition state theory and proposed its revision that gave the "entangled mass action law", in which new reactions were generated as an…A. N. Kirdin, S. V. Stasenko·Oct 3, 2022SaveLearn
Stochastic Resetting for Enhanced SamplingWe present a method for enhanced sampling of molecular dynamics simulations using stochastic resetting. Various phenomena, ranging from crystal nucleation to protein folding, occur on timescales that…Ofir Blumer, Shlomi Reuveni, Barak Hirshberg·Oct 2, 2022SaveLearn
Dissociation dynamics of a diatomic molecule in an optical cavityWe study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the…Subhadip Mondal, Derek S. Wang, Srihari Keshavamurthy·Oct 2, 2022SaveLearn
Tensor-reduced atomic density representationsDensity based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader…James P. Darby, Dávid P. Kovács, Ilyes Batatia et al.·Oct 2, 2022SaveLearn
Machine learning frontier orbital energies of nanodiamondsNanodiamonds have a wide range of applications including catalysis, sensing, tribology and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new dataset ND5k,…Thorren Kirschbaum, Börries von Seggern, Joachim Dzubiella et al.·Sep 30, 2022SaveLearn
ngstrom depth resolution with chemical specificity at the liquid-vapor interfaceThe determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited for this purpose, yet…R. Dupuy, J. Filser, C. Richter et al.·Sep 30, 2022SaveLearn
Equivariant Energy-Guided SDE for Inverse Molecular DesignInverse molecular design is critical in material science and drug discovery, where the generated molecules should satisfy certain desirable properties. In this paper, we propose equivariant…Fan Bao, Min Zhao, Zhongkai Hao et al.·Sep 30, 2022SaveLearn