Reducing the Quantum Many-electron Problem to Two Electrons with Machine LearningAn outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a…LeeAnn M. Sager-Smith, David A. Mazziotti·Dec 29, 2022SaveLearn
Polaritonic Huang-Rhys Factor: Basic Concepts and Quantifying Light-Matter Interaction in MediumHuang-Rhys (HR) factor, a dimensionless factor that characterizes electron-phonon coupling, has been extensively employed to investigate material properties in various fields. In the same spirit, we…Yu-Chen Wei, Liang-Yan Hsu·Dec 29, 2022SaveLearn
Theoretical examination of QED Hamiltonian and negative-energy orbitals in relativistic molecular orbital theoryThe relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several…Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano·Dec 29, 2022SaveLearn
Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis ApplicationInvestigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be accessible by manual…Moritz Bensberg, Markus Reiher·Dec 29, 2022SaveLearn
Molecular scale ion separation driven by surface roughness and ion size asymmetry: new analytical solutions for differential capacitance of EDLElectrode surface roughness significantly impacts the structure of electric double layer on a molecular scale. We derive analytical solutions for differential capacitance (DC) of electric double…Aleksey Khlyupin, Irina Nesterova, Kirill Gerke·Dec 27, 2022SaveLearn
Rovibrational Polaritons in Gas-Phase MethanePolaritonic states arise when a bright optical transition of a molecular ensemble is resonantly matched to an optical cavity mode frequency. Here, we lay the groundwork to study the behavior of…Adam D. Wright, Jane C. Nelson, Marissa L. Weichman·Dec 27, 2022SaveLearn
Molecular Perspectives of Interfacial Properties in the Water+Hydrogen System in Contact with Silica or KerogenInterfacial behaviours in multiphase systems containing H2 are crucial to underground H2 storage but are not well understood. Molecular dynamics simulations were conducted to study interfacial…Yafan Yang, Arun Kumar Narayanan Nair, Weiwei Zhu et al.·Dec 27, 2022SaveLearn
Syntheses and evaluation of Fe2+, Co2+ and Ni2+ complexes with derivatives of Vanillin-Tryptophan schiff base ligandThis research focused on synthesis, characterization and determination of biological activities of Fe2+ Co2+ and Ni2+ complexes of a novel L- Tryptophan-Vanillin Schiff base ligand.…Salisu Abubakar, G. A. Shallangwa, Abdulkadir Ibrahim·Dec 26, 2022SaveLearn
Rapid Scan White Light Pump-Probe Spectroscopy with 100 kHz Shot-to-Shot DetectionWe demonstrate a femtosecond pump-probe spectrometer which utilizes a white light supercontinuum as input, and relies on mutual synchronization of acousto-optical chopper, pump-probe delay stage and…Vivek N. Bhat, Asha S. Thomas, Vivek Tiwari·Dec 26, 2022SaveLearn
Hydrogen isotope separation using graphene-based membranes in liquid waterHydrogen isotope separation has been effectively achieved using gaseous H2/D2 filtered through graphene/Nafion composite membranes. Nevertheless, deuteron nearly does not exist in the form of gaseous…Xiangrui Zhang, Hequn Wang, Tiantian Xiao et al.·Dec 26, 2022SaveLearn
Corresponding Active Orbital Spaces along Chemical Reaction PathsThe accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active…Moritz Bensberg, Markus Reiher·Dec 25, 2022SaveLearn
Femtosecond Symmetry Breaking and Coherent Relaxation of Methane Cations at the Carbon K-EdgeUnderstanding the relaxation pathways of photoexcited molecules is essential to gain atomistic level insight into photochemistry. Herein, we perform a time-resolved study of ultrafast molecular…Enrico Ridente, Diptarka Hait, Eric A. Haugen et al.·Dec 25, 2022SaveLearn
Reconstructing Kernel-based Machine Learning Force Fields with Super-linear ConvergenceKernel machines have sustained continuous progress in the field of quantum chemistry. In particular, they have proven to be successful in the low-data regime of force field reconstruction. This is…Stefan Blücher, Klaus-Robert Müller, Stefan Chmiela·Dec 24, 2022SaveLearn
Place & Play SERS: sample collection and preparation-free surface-enhanced Raman spectroscopyThe ability to perform sensitive, real-time, in situ, multiplex chemical analysis is indispensable for diverse applications such as human health monitoring, food safety testing, forensic analysis,…Yasutaka Kitahama, Pablo Martinez Pancorbo, Hiroki Segawa et al.·Dec 24, 2022SaveLearn
Density-potential inversion from Moreau-Yosida regularizationFor a quantum-mechanical many-electron system, given a density, the Zhao-Morrison-Parr method allows to compute the effective potential that yields precisely that density. In this work, we…Markus Penz, Mihály A. Csirik, Andre Laestadius·Dec 24, 2022SaveLearn
Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shufflingMany complex molecular systems owe their properties to local dynamic rearrangements or fluctuations that, despite the rise of machine learning (ML) and sophisticated structural descriptors, remain…Martina Crippa, Annalisa Cardellini, Cristina Caruso et al.·Dec 24, 2022SaveLearn
Using thermal interface resistance for non-invasive operando mapping of buried interfacial lithium morphology in-solid state batteriesThe lithium metal-solid-state electrolyte interface plays a critical role in the performance of solid-state batteries. However, operando characterization of the buried interface morphology in…Divya Chalise, Robert Jonson, Joseph Schaadt et al.·Dec 24, 2022SaveLearn
Extension of the Trotterized Unitary Coupled Cluster to Triple ExcitationsThe Trotterized Unitary Coupled Cluster Single and Double (UCCSD) ansatz has recently attracted interest due to its use in Variation Quantum Eigensolver (VQE) molecular simulations on quantum…Mohammad Haidar, Marko J. Rančić, Yvon Maday et al.·Dec 23, 2022SaveLearn
Contrast inversion in neutral atom microscopy using atomic cluster beamsThis work explores the possibility of atomic cluster beams as a probe for neutral atom microscopy (NAM) measurements. Using a beam of Kr clusters with mean size 104 atoms/cluster we…Geetika Bhardwaj, Pranav R. Shirhatti·Dec 23, 2022SaveLearn
Investigation of the Effects of Biodiesel Produced from Crambe Abyssinica Plant on Combustion, Engine Performance and Exhaust EmissionsIn this study, biodiesel fuel produced from crambe abyssinica plant using KOH and NaOH catalysts was mixed with standard diesel fuel and the effects on engine performance, combustion and emission…Ayhan Uyaroğlu, Tolga Kocakulak, Bilal Aydoğan·Dec 23, 2022SaveLearn
Coding Cross Sections of an Electron Charge Transfer ProcessThe paper presents the algorithm of a code written for computing the cross section for a charge transfer process involving a neutral molecule and a monatomic ion. The entrance and exit potential…Emília Valença Ferreira de Aragão, Luca Mancini, Xiao He et al.·Dec 22, 2022SaveLearn
A simple approach to hopping matrix elements between nearby moleculesThe hopping matrix element t quantifies the quantum-mechanical coupling between frontier orbitals on a pair of nearby molecules. Convenient and generally applicable methods to determine t from…Shane Donaher, Puja Agarwala, Scott T. Milner·Dec 22, 2022SaveLearn
A mapping approach to surface hoppingWe present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This mapping approach…Jonathan R. Mannouch, Jeremy O. Richardson·Dec 22, 2022SaveLearn
The S+(4S) + SiH2(1A1) Reaction: Toward the Synthesis of Interstellar SiSWe have performed a theoretical investigation of the S+(4S) + SiH2(1A1) reaction, a possible formation route of the HSiS+ and SiSH+ cations that are alleged to be precursors of…Luca Mancini, Marco Trinari, Emília Valença Ferreira de Aragão et al.·Dec 22, 2022SaveLearn
Probing exciton dynamics with spectral selectivity through the use of quantum entangled photonsQuantum light is increasingly recognized as a promising resource for developing optical measurement techniques. Particular attention has been paid to enhancing the precision of the measurements…Yuta Fujihashi, Kuniyuki Miwa, Masahiro Higashi et al.·Dec 22, 2022SaveLearn