A simple model is developed to describe the intermolecular interactions in solid ${\mathrm{C}}_{60}$. The correctly predicts observed ground-state structure Pa3\ifmmode\bar\else\textasciimacron\fi{} and first-order transition high-temperature fcc phase. calculated temperature ${\mathit{T}}_{\mathit{c}}$\ensuremath{\sim}270 K its pressure dependence ${\mathit{dT}}_{\mathit{c}}$/dP=11.5 K/kbar agree very well with recent experiments. Below ${\mathit{T}}_{\mathit{c}}$, there exist nearly...

The nucleoside parent anions 2′-deoxythymidine−, 2′-deoxycytidine−, 2′-deoxyadenosine−, uridine−, cytidine−, adenosine−, and guanosine− were generated in a novel source, employing combination of infrared desorption, electron photoemission, gas jet expansion. Once mass selected, the anion photoelectron spectrum each these was recorded. In three cases which comparisons possible, vertical detachment energies likely adiabatic affinities extracted from spectra agreed well with values calculated...

The advent of Neural-network Quantum States (NQS) has significantly advanced wave function ansatz research, sparking a resurgence in orbital space variational Monte Carlo (VMC) exploration. This work introduces three algorithmic enhancements to reduce computational demands VMC optimization using NQS: an adaptive learning rate algorithm, constrained optimization, and block optimization. We evaluate the refined algorithm on complex multireference bond stretches H2O N2 within cc-pVDZ basis set...

Large-scale problems that demand high precision have remarkably increased the computational time of numerical simulation models. Therefore, parallelization models has been widely implemented in recent years. However, computing remains a major challenge when large model is calibrated using optimization techniques. To overcome this difficulty, we proposed double-layer parallel system for hydrological calibration high-performance (HPC) systems. The lower-layer parallelism achieved model,...

As big data processing in the cloud becomes prevalent today, privacy on such public platforms raises critical concerns. Hardware-based trusted execution environments (TEEs) provide promising and practical for low-cost privacy-preserving processing. However, using TEEs to enhance security of analytics frameworks like Apache Spark involves challenging issues when separating various framework components into untrusted domains, demanding meticulous considerations programmability, performance,...

Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in a second quantization through variational Monte Carlo (VMC). They have recently been applied accurately describe electronic of molecules and shown the challenges efficiency compared with traditional chemistry methods. Here, we introduce general nonstochastic optimization algorithm for NQS chemical systems, which deterministically generates selected set important configurations...

Abstract The reaction of metastable AlCl · (Et 2 O) n with potassium diphenylphosphanide results in the formation aluminum(II) phosphanide / phosphinidene K[Al 4 (PPh ) 7 PPh] compound, which is first reported complex. Al II structure from ligand decomposition and represents step conversion AlPPh to AlP biphenyl.

In order to measure a fuzzy event, credibility is proposed as non-additive set function. this paper, concept extended sets. First, mean defined by Lebesgue integral and some properties are investigated such the monotonicity theorem, self-duality theorem subadditivity theorem. Furthermore, using Sugeno integral, an equilibrium studied. Finally, these concepts applied optimisation problems, maximisation model proposed.

Abstract Heteronuclear Group 3 metal/iron carbonyl anion complexes ScFe(CO) − , YFe(CO) and LaFe(CO) are prepared in the gas phase studied by mass‐selective infrared (IR) photodissociation spectroscopy as well quantum‐chemical calculations. All three characterized to have a metal–metal‐bonded C v equilibrium geometry with all ligands bonded iron center closed‐shell singlet electronic ground state. Bonding analyses reveal that there multiple bonding interactions between bare group‐3 elements...

The matrix product state (MPS) Ansatz offers a promising approach for finding the ground of molecular Hamiltonians and solving quantum chemistry problems. Building on this concept, proposed technique circuit MPS (QCMPS) enables simulation chemical systems using relatively small number qubits. In study, we enhance optimization performance QCMPS by employing variational imaginary time evolution (VarQITE) approach. Guided McLachlan's principle, VarQITE method provides analytical metrics...

A multiscale force field (FF) is developed for an aqueous solution of trivalent actinide cations An

In the title molecular structure, C 16 H 21 N 3 O 4 S, dihedral angle between essentially planar 2,5-dihydro-1 -pyrrole and benzene rings is 20.8 (2)°. crystal molecules are linked by N—H...O hydrogen bonds [H...O = 2.07 (3)–2.57 (3) Å] to form a two-dimensional network.

In the title compound, C27H27NO5 (systematic name: 17-cyclopropylmethyl-14-hydroxy-6-oxo-4,5-epoxymorphin-an-6-yl benzoate), which is benzoate ester of opioid receptor antagonist naltrexone, dihedral angle between two phenyl rings 77.1 (1)°. crystal, a weak aromatic C-H⋯Ocarbox-yl hydrogen bond involving groups adjacent mol-ecules gives rise to chain extending along a-axis direction. The known absolute configuration for mol-ecule was inferred from previous naltrexone structure.

Neural-network quantum states (NQS) employ artificial neural networks to encode many-body wave functions in second quantization through variational Monte Carlo (VMC). They have recently been applied accurately describe electronic of molecules and shown the challenges efficiency comparing with traditional chemistry methods. Here we introduce a general non-stochastic optimization algorithm for NQS chemical systems, which deterministically generates selected set important configurations...

The title compound, C(13)H(16)N(2)O(5), is useful as an inter-mediate in the field of agrochemicals. Intra-molecular C-H⋯O hydrogen bonds result formation one six- and five-membered nearly planar ring; six-membered ring also coplanar with adjacent benzene ring. In crystal structure, inter-molecular link mol-ecules.

The title compound, C 9 H 10 BrNO 3 , which exists as the E isomer, crystallizes with two independent molecules in asymmetric unit. bond lengths and angles both are normal. crystal packing is stabilized by intermolecular O—H...O hydrogen bonds, link into circular tetramers, weak π–π stacking interactions.