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Building an ab initio solvated DNA model using Euclidean neural networks.
- Published in:
- PLoS ONE, 2024, v. 19, n. 2, p. 1, doi. 10.1371/journal.pone.0297502
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- Article
QUANTUM-CHEMICAL UNDERSTANDING OF THE IR ABSORPTION CHARACTERISTICS FOR SOME STRUCTURAL FRAGMENTS OF LIGNIN MACROMOLECULES.
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- Journal of Chemistry & Technologies, 2023, v. 31, n. 3, p. 443, doi. 10.15421/jchemtech.v31i3.286083
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- Article
Direct Imaging of Co-CUK-1 Framework with H<sub>2</sub>O Guests.
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- 2023
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- Abstract
Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH 4-n F n Series of Molecules as the Example.
- Published in:
- Molecules, 2023, v. 28, n. 3, p. 1499, doi. 10.3390/molecules28031499
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- Article
Theoretical Investigation of Geometries and Bonding of Indium Hydrides in the In 2 H x and In 3 H y (x = 0–4,6; y = 0–5) Series.
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- Molecules, 2023, v. 28, n. 1, p. 183, doi. 10.3390/molecules28010183
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- Article
An Ab Initio Investigation of the Hydration of Tin(II).
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- Liquids (2673-8015), 2022, v. 2, n. 4, p. 465, doi. 10.3390/liquids2040027
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- Article
Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations.
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- Liquids (2673-8015), 2022, v. 2, n. 3, p. 243, doi. 10.3390/liquids2030015
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- Article
High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions.
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- Scientific Data, 2022, v. 9, n. 1, p. 1, doi. 10.1038/s41597-022-01529-6
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- Article
Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation.
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- Physchem, 2022, v. 2, n. 2, p. 179, doi. 10.3390/physchem2020013
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- Article
An Ab Initio Investigation of the Hydration of Lead(II).
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- Liquids (2673-8015), 2022, v. 2, n. 1, p. 39, doi. 10.3390/liquids2010004
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- Article
Beta Decay in Medium-Mass Nuclei with the In-Medium Similarity Renormalization Group.
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- Particles (2571-712X), 2021, v. 4, n. 4, p. 521, doi. 10.3390/particles4040038
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- Article
BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds.
- Published in:
- Scientific Data, 2021, v. 8, n. 1, p. 1, doi. 10.1038/s41597-021-01088-2
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- Article
Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning.
- Published in:
- NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00645-y
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- Article
The Helium Elemental and Isotopic Compositions of the Earth's Core Based on Ab Initio Simulations.
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- Journal of Geophysical Research. Solid Earth, 2021, v. 126, n. 10, p. 1, doi. 10.1029/2021JB023106
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- Article
Ab initio thermodynamics reveals the nanocomposite structure of ferrihydrite.
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- Communications Chemistry, 2021, v. 4, n. 1, p. 1, doi. 10.1038/s42004-021-00562-7
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- Article
Reactivity of Coinage Metal Hydrides for the Production of H<sub>2</sub> Molecules.
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- ChemistryOpen, 2021, v. 10, n. 8, p. 724, doi. 10.1002/open.202100108
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- Publication type:
- Article
Ab initio prediction of semiconductivity in a novel two-dimensional Sb2X3 (X= S, Se, Te) monolayers with orthorhombic structure.
- Published in:
- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-89944-4
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- Article
ErB<sub>6</sub> and Ce doped ErB<sub>6</sub> hexaborides: A computational material study.
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- Dicle University Journal of Engineering / Dicle Üniversitesi Mühendislik Dergisi, 2021, v. 12, n. 2, p. 323, doi. 10.24012/dumf.876829
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- Article
Oxygen adsorption on (100) surfaces in Fe–Cr alloys.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-85243-0
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- Article
Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-81237-0
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- Publication type:
- Article
Ab initio perspective of ultra-scaled CMOS from 2D-material fundamentals to dynamically doped transistors.
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- NPJ 2D Materials & Applications, 2021, v. 5, n. 1, p. 1, doi. 10.1038/s41699-020-00181-1
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- Article
Size and Structure Dependence of the Anomalous Bulk Modulus for FCC Metallic Nanoparticles.
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- Indian Journal of Pure & Applied Physics, 2020, v. 58, n. 11, p. 812
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- Article
Investigating structure, magneto-electronic, and thermoelectric properties of the new d0 quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations.
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- Indian Journal of Pure & Applied Physics, 2020, v. 58, n. 11, p. 818
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- Article
Ab initio calculations of conduction band effective mass parameters of thermoelectric Mg2X1-xYx (X, Y = Si, Ge, Sn) alloys.
- Published in:
- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-73277-9
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- Article
An inherent instability study using ab initio computational methods and experimental validation of Pb(SCN)<sub>2</sub> based perovskites for solar cell applications.
- Published in:
- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-72210-4
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- Article
First-principles study of the vacancy and layer defects in Ti<sub>3</sub>SiC<sub>2</sub>.
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- International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2020, v. 34, n. 20, p. N.PAG, doi. 10.1142/S0217979220501982
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- Article
Discovery of new boron-rich chalcogenides: orthorhombic B6X (X=S, Se).
- Published in:
- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-66316-y
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- Publication type:
- Article
Shell model results for nuclear β<sup>−</sup>-decay properties of sd-shell nuclei.
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- Progress of Theoretical & Experimental Physics: PTEP, 2020, v. 2020, n. 3, p. N.PAG, doi. 10.1093/ptep/ptaa012
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- Article
Dynamical and thermal magnetic properties of the Kitaev spin liquid candidate α-RuCl3.
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- NPJ Quantum Materials, 2020, v. 5, n. 1, p. 1, doi. 10.1038/s41535-019-0203-y
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- Article
Magnetism and in-gap states of 3d transition metal atoms on superconducting Re.
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- NPJ Quantum Materials, 2019, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41535-019-0179-7
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- Article
Flexoelectric Effects in Corrugated Boron Nitride Nanoribbons.
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- Journal of Electronic Materials, 2019, v. 48, n. 7, p. 4515, doi. 10.1007/s11664-019-07225-3
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- Article
The Structural, Elastic and Electronic Properties of Ni<sub>3−x</sub>Cu<sub>x</sub>Sn<sub>4</sub> (x = 0, 0.5, 1 and 1.5) Intermetallic Compounds via Ab Initio Calculations.
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- Journal of Electronic Materials, 2019, v. 48, n. 7, p. 4533, doi. 10.1007/s11664-019-07239-x
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- Article
The Pressure and Temperature Limits of Likely Rocky Exoplanets.
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- Journal of Geophysical Research. Planets, 2019, v. 124, n. 7, p. 1704, doi. 10.1029/2018JE005844
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- Article
Ab Initio Molecular Dynamics Investigation of Molten Fe–Si–O in Earth's Core.
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- Geophysical Research Letters, 2019, v. 46, n. 12, p. 6397, doi. 10.1029/2019GL082722
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- Publication type:
- Article
Revisiting Electrochemical Techniques to Characterize the Solid-State Diffusion Mechanism in Lithium-Ion Batteries.
- Published in:
- International Journal of Chemical Reactor Engineering, 2019, v. 17, n. 6, p. N.PAG, doi. 10.1515/ijcre-2018-0095
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- Publication type:
- Article
Half Metallic Ferromagnetic Character in ZnXP<sub>2</sub> (X = Ge, Si) Chalcopyrites Doped with Mn.
- Published in:
- Journal of Superconductivity & Novel Magnetism, 2019, v. 32, n. 5, p. 1333, doi. 10.1007/s10948-018-4820-7
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- Publication type:
- Article
Ab initio atomistic thermodynamical study of oxygen desorption and nitrogen adsorption on Ti2O3 surfaces.
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- Journal of Materials Science, 2019, v. 54, n. 7, p. 5561, doi. 10.1007/s10853-018-03252-3
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- Article
Influence of nanotube section on carboplatin confinement.
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- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3965-z
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- Publication type:
- Article
Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation.
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- Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3952-4
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- Publication type:
- Article
Magnetic Properties and Electronic Structure of Co/Zr Multilayers.
- Published in:
- Journal of Superconductivity & Novel Magnetism, 2019, v. 32, n. 3, p. 751, doi. 10.1007/s10948-018-4770-0
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- Publication type:
- Article
The Interaction of Water with cis and trans {Ru(bpy)<sub>2</sub>(PTA)<sub>2</sub>}<sup>2+</sup> (PTA = 1,3,5‐Triaza‐7‐phosphaadamantane) Studied by Neutron Scattering and Ab Initio Calculations.
- Published in:
- European Journal of Inorganic Chemistry, 2019, v. 2019, n. 8, p. 1162, doi. 10.1002/ejic.201801499
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- Article
Spectroscopic Determination of the Electronic Structure of a Uranium Single‐Ion Magnet.
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- Chemistry - A European Journal, 2019, v. 25, n. 7, p. 1758, doi. 10.1002/chem.201805090
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- Article
Professor Jan Vřešťál and His Contributions Towards the Implementing of Ab Initio Data into the CALPHAD Method and Extension of the Phase Diagram Calculations Down to 0 K.
- Published in:
- Journal of Phase Equilibria & Diffusion, 2019, v. 40, n. 1, p. 3, doi. 10.1007/s11669-018-0704-6
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- Article
Atomic-Approach to Predict the Energetically Favored Composition Region and to Characterize the Short-, Medium-, and Extended-Range Structures of the Ti-Nb-Al Ternary Metallic Glasses.
- Published in:
- Materials (1996-1944), 2019, v. 12, n. 3, p. 432, doi. 10.3390/ma12030432
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- Article
Defect analysis of TiO<sub>2</sub> doped with ytterbium and nitrogen by ab initio calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-018-2409-7
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- Article
Simulated annealing and first-principles study of substitutional Ga-doped graphene.
- Published in:
- Applied Physics A: Materials Science & Processing, 2019, v. 125, n. 1, p. 1, doi. 10.1007/s00339-018-2330-x
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- Article
Evolution of star–planet systems under magnetic braking and tidal interaction.
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- Astronomy & Astrophysics / Astronomie et Astrophysique, 2019, v. 621, p. N.PAG, doi. 10.1051/0004-6361/201833314
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- Publication type:
- Article
Ab initio based equation of state of dense water for planetary and exoplanetary modeling.
- Published in:
- Astronomy & Astrophysics / Astronomie et Astrophysique, 2019, v. 621, p. N.PAG, doi. 10.1051/0004-6361/201833963
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- Publication type:
- Article
A potential source of atmospheric sulfate from O2--induced SO2 oxidation by ozone.
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- Atmospheric Chemistry & Physics, 2019, v. 19, n. 1, p. 649, doi. 10.5194/acp-19-649-2019
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- Article
Direct Phasing of Protein Crystals with Non-Crystallographic Symmetry.
- Published in:
- Crystals (2073-4352), 2019, v. 9, n. 1, p. 55, doi. 10.3390/cryst9010055
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- Publication type:
- Article