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Pramana, ISSN 0304-4289, 12/2020, Volume 94, Issue 1
Journal Article
Nature communications, ISSN 2041-1723, 02/2020, Volume 11, Issue 1, p. 815
We fabricate artificial molecules composed of heavy atom lead on a van der Waals crystal. Pb atoms templated on a honeycomb charge-order superstructure of IrTe... 
Spectroscopy | Electronic properties | Molecular structure | Hexamers | Molecular orbitals | Substrates | Relativistic effects | Fabrication | Coupling (molecular) | Electron states | Electronic structure | Superstructures | Mathematical analysis | Benzene | Relativism | Spin-orbit interactions | Clusters | Dimers
Journal Article
Nature communications, ISSN 2041-1723, 01/2020, Volume 11, Issue 1, pp. 511 - 7
Two hundred years ago, Ampère discovered that electric loops in which currents of electrons are generated by a penetrating magnetic field can mutually... 
Orbital mechanics | Spin dynamics | Coplanarity | New classes | Magnetism | Magnetic materials | Topology | Magnetic fields | Spin structure | Electrons | Physics - Mesoscale and Nanoscale Physics
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2020, Volume 120, Issue 7, p. n/a
Ionized water clusters, H2On+, have been of remarkable interest owing to their crucial roles in many chemical and biological processes. Small cationic water... 
complete basis set | CCSD(T)/CBS | water clusters | orbital‐optimized | coupled‐cluster | ionization potential
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2020, Volume 120, Issue 7, p. n/a
The explicitly‐correlated basis sets are much easier to be linearly dependent than the product type bases constructed by one‐electron orbitals due to the... 
Löwdin's canonical orthogonalization method | linear dependence | Hylleraas configuration‐interaction basis set
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2020, Volume 120, Issue 7, p. n/a
The driving force of electron transfer is one of important factors for initializing inter‐ and intramolecular charge separation. In this work, the main goal is... 
driving force | subPC‐ADP‐C60 | electronic absorption spectrum | charge transfer | donor‐acceptor | density functional theory
Journal Article
Journal of the American Ceramic Society, ISSN 0002-7820, 04/2020, Volume 103, Issue 4, pp. 2491 - 2498
Transition metal (TM = Mn, Fe, Co, and Ni)‐doped Ba0.85Ca0.15Ti0.9Zr0.1O3 (BCZT) lead‐free ceramics with excellent optical and magnetic properties are... 
magnetic properties | phase transition | BCZT | lead‐free ceramics | band gap | Transition metals | Molecular orbitals | Iron | Ceramics | Phase transitions | Lattice vacancies | Coupling (molecular) | Energy gap | Ferroelectricity | Ferroelectric materials | Optical properties | Nickel | Magnetism | Ferromagnetism | Grain refinement | Magnetic properties | Manganese
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2020, Volume 41, Issue 8, pp. 780 - 789
The noncovalent bonding between nucleobases (NBs) and Stone–Wales (SW) defect‐containing closed‐end single‐walled carbon nanotubes (SWNTs) was theoretically... 
Stone–Wales defects | nuclebases | carbon nanotubes | noncovalent interactions | density functional theory
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 03/2020, Volume 302, p. 112519
We report on a temperature-dependent ultrasonic relaxation study of the binary methyl acetate – ethanol solutions in a wide concentration and frequency range... 
cis-trans Conformations | Pulse-echo | Ultrasonic relaxation | Thermodynamic properties | Molecular orbital calculations
Journal Article
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 03/2020, Volume 32, Issue 11, p. 114002
The adsorption of two transition metal adatoms, Fe and Co added to a coronene molecule were studied by means of a full potential local orbital method in the... 
PHYSICS, CONDENSED MATTER | orbital magnetism | relativistic density functional theory | BENZENE | SPIN | ORBITAL POLARIZATION | spin magnetism | METAL ATOMS | PHOTODISSOCIATION | COBALT
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 03/2020, Volume 228, p. 117587
Ferulic acid ((E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid, hereinafter FA) is a building block of plant cell walls that is commonly found in... 
EEM spectra | Fluorescence | Frontier molecular orbitals | Absorption spectra | Humic substances | Ferulic acid | TD-DFT
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2020, Volume 1203, p. 127448
3,5-bis(2,5-dimethylphenyl)pyridine (1); a novel derivative of 3,5-dibromopyridine was synthesized via Pd(0) catalyzed cross coupling reaction. The compound... 
Natural bond orbitals | Molecular electrostatic potential | Density functional theory | Synthesis | Antimicrobial activities | Pyridine derivatives | CROSS-COUPLING REACTIONS | INHIBITION | PYRIDINE | CHEMISTRY, PHYSICAL | ANTIFUNGAL | DERIVATIVES
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2020, Volume 1203, p. 127419
The molecular structure of a proton transfer organic material, 2-amino-5-bromopyridinium benzilate crystal, grown by slow-evaporation solution growth technique... 
Molecular electrostatic potential | Hyperpolarizability | Natural bond orbital | Crystal structure | Hydrogen bond | NLO | DFT | HIRSHFELD SURFACE-ANALYSIS | SUPRAMOLECULAR ASSEMBLIES | GROWTH | CHEMISTRY, PHYSICAL | ORGANIC-CRYSTAL
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 03/2020, Volume 228, p. 117827
Here, we present a density functional theory (DFT) study of hydrogen bonding and π-π stacking interactions between epinephrine and different aromatic... 
Epinephrine | Natural bond orbital (NBO) | Chemical reactivity parameters | Hydrogen bonding | Density functional theory (DFT) | Non-covalent interaction (NCI)
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2020, Volume 1203, p. 127460
A nonlinear organic crystal, L-Glutaminium 4-methylbenzenesulfonate was synthesized by slow evaporation crystal growth technique. Theoretical as well as... 
Density functional theory | MEP | Raman | SHG | Natural bond orbital | SINGLE-CRYSTAL | ACID | AB-INITIO | GROWTH | CHEMISTRY, PHYSICAL | SPECTRA
Journal Article