20 datasets

ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">This work presents the first <i>ab initio</i> investigation of spin-phonon coupling and magnetic relaxation in actinide single-molecule magnets (SMMs). We have performed a computational study of a series of uranium(V) complexes, [UV(TrenTIPS)(E)], in which the terminal donor atom (E = N, O, F, P, S, Cl, Br) is varied to tune the degree of U-E covalency. Here, the E = O and E = N compl

ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">Datasets related to the paper "". </p><p dir="ltr">Content:</p><p dir="ltr">1. geometry_optimization.zip - conformer geometry optimized at ground state</p><p dir="ltr">2. nto.zip - NTO density analysis</p><p dir="ltr">3. nto_images - Natural transition orbital visualization (.jpg)</p><p dir="ltr">4. vibrational_frequencies - Molecule oscillation</p>

ZivaHub + Deakin Research Online + DMU Figshare + HKU DataHub + Swinburne Figshare + DaYta Ya Rona + SUNScholarData + figshare + Loughborough Research Repository + GRANTS Data + UP Research Data Repository2026 · Astronomical catalogue

<p dir="ltr">Supporting computational data for the following manuscript:</p><p dir="ltr">Florian Ressnik, Tyler-Rayne Nero, Maximilian G. Bernbeck, Johannes Leisen, Bess Vlaisavljevich,* Julie E. Niklas,* and Henry S. La Pierre*. "Solution Spectroscopic Analysis of Ligand Exchange in Uranium Mono-Oxo Complexes", 2026, Inorganic Chemistry, DOI: 10.1021/acs.inorgchem.6c03607</p>

ZivaHub2026 · dataset

<p dir="ltr">We investigate whether engineered quantum correlations in the electromagnetic field (two-mode entangled or squeezed states) can modify the effective potential experienced by a matter wave beyond the dependence on mean intensity. Through adiabatic elimination of the atom–field Hamiltonian we show that, to second order in the dispersive regime, the light shift depends only on the mean p

ZivaHub2026 · dataset

<p dir="ltr">A previously unresolved problem from my PhD is revisited and explored with Large Language Model (LLM) assistance to (i) revisit the original mathematics and (ii) develop and benchmark a robust numerical scheme. The work is motivated by the elegance found in the original approach, and the authors frustration (at the time) at being unable to utilize it as hoped for.</p>

HKU DataHub + figshare + Loughborough Research Repository2026 · Astronomical catalogue

<p dir="ltr">The laser-induced isomerization of HCN is studied starting from a four-nuclear-degrees-of-freedom (4D) Hamiltonian, which includes the rotation (χ) of H around a fixed CN axis. This Hamiltonian reproduces the known exact quantized rovibrational states, including Coriolis coupling. We study the laser-induced dynamics using linearly chirped mid-IR laser pulses with a temporal duration o

figshare + Loughborough Research Repository2026 · Astronomical catalogue

<p dir="ltr">Dataset in support of the paper "Ferrier Rearrangement Intermediates Featuring Aliphatic Acyl Protecting Groups"</p>

figshare2026 · Astronomical catalogue

<p dir="ltr">Dataset contains two zip folders</p><p dir="ltr">1) raw_matrices.zip</p><p dir="ltr">2) processed_dataframes.zip</p><p dir="ltr">Both files contain the data required to reproduce all results and figures used in the following repository <a href="https://github.com/naythanyeo/qse-practical-analysis.git" target="_blank">https://github.com/naythanyeo/qse-practical-analysis.git</a></p><p d

figshare2026 · Astronomical catalogue

<p dir="ltr">This research investigates electron density morphology (the scale-invariant, directional organization of charge density) along reaction pathways, demonstrating that the transition state (TS) corresponds to a point of morphological symmetry. While topology determines which interactions exist within a molecule and geometry specifies absolute properties, morphology bridges these levels b

figshare2026 · Astronomical catalogue

<p dir="ltr">O <b>Modelo Padrão Farias (MPF)</b> é uma formulação matemática desenvolvida pelo físico teórico aplicado <b>Matheus Farias</b> , pesquisador do Instituto de Pesquisas Energéticas e Nucleares (IPEN), projetado à <b>previsão do tamanho médio de nanopartículas de ouro (AuNPs)</b> e à sua aplicação em futuras pesquisas biomédicas. O modelo é descrito por uma <b>Equação diferencial ordiná

TUDOdata2026 · dataset · unknown

This dataset presents research data from a quantum-chemical study of intermolecular interactions, focusing on aromatic systems. The study centers on excited triplet states in the monomers and the corresponding doubly-excited quintet states in the dimers, with a particular interest in the long-range interactions within these dimer systems. Investigated key aspects include multipole interactions and

TUDOdata2026 · dataset · unknown

This dataset comprises supplementary research data generated and used in the context of the dissertation "A Quantum-Chemical Analysis of Long-Range Dimer Interactions Arising From Triplet Excited States of Monocyclic Aromatics" (Judith M. Leson, Theoretical Organic Chemistry, University Duisburg-Essen). It includes the Molpro output files, whose data is presented in the thesis. The structure of th

DaRUS2026 · dataset · unknown

This repository contains the data for our paper on "Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials". This includes both the simulation results as well as workflows and input files needed to recreate the results. Different experiments are contained on different branches, and a more detailed description can be found in the

Teesside University Research Data Repository2026 · dataset

This dataset contains B3LYP/6-311+G(3df) optimized geometries and frequencies for X(Li3O)n+ (n = 2 for X = CN, BO2, SCN, N5; n =3 for CO3), along with MP2/6-311+G(3df) single-point energies, OVGF vertical electron affinities, and NPA charges. Also included are OVGF results for Li3O+, B3LYP/6-311+G(3df) optimized geometries and frequencies for X(Li3O) (X = CN, BO2, SCN, N5), CO3(Li3O)2, and Li2O. T

Teesside University Research Data Repository2026 · dataset

This is a data set of DFT study to clarify how Fe, Co, and Ni dopants tune CO2, N2, and O2 binding on B5 clusters.

Researchdata.se2026 · dataset

In this study, we present a quantum chemical evaluation of plausible chemical pathways from hydrogen cyanide (HCN) to adenine. This dataset contains the input and output files of the quantum chemical calculations, as well as the python code, and the results, of the microkinetic modeling. Geometry optimizations, frequency analysis, and intrinsic reaction coordinate (IRC) calculations at the DFT lev

Researchdata.se2024 · dataset

Selected crystal structures of co-crystals between HCN and ethane are provided in .cif format (readable e.g., by VESTA). Structures were predicted at the vdW-DF2 level of theory using CALYPSO v6 combined with the Vienna Ab initio Software Package (VASP) version 5.4.4 (details provided in doi:10.26434/chemrxiv-2024-t8l8v) Data for PBE-D3(BJ)/DZVP molecular dynamics simulation of 1:4 intercalated co

Researchdata.se2024 · dataset

This study describes a part of the free energy landscape of hydrogen cyanide (HCN)-derived molecules and polymers. The data consists of output from quantum chemical calculations and input files sufficient to reproduce the study. The program CREST version 2.11 was used to generate polymer conformers. Gaussian16 was used for molecular optimizations. VASP version 5.4.4 was used for calculations of ex

Teesside University Research Data Repository2023 · dataset

MRCI-F12+Q/aug-cc-pV(5+d)Z ab initio potential energy and transition dipole moment curves of three S2 electronic states: X^3\Sigma_g^-, B''^3\Pi_u (both x,y degeneracies), B^3\Sigma_u^-. In addition, absorption cross-sections are included for four isotopologues (32S32S, 33S32S, 34S32S, and 36S32S) at T=300K. Additional two absorption cross-sections are included for 32S32S at T=370K and 823K for co

Researchdata.se2021 · dataset

The purpose of this study is to investigate electronegativity and charges of atoms in molecules. These properties have been obtained from topological analyses of the real space representation of the electron energy density. This dataset includes cartesian coordinates as output from molecular calculations done using ADF, at the LC-BLYP/ATZ2P level of theory. A complete set of outputs files is provi