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Amide–π Interactions in the Structural Stability of Proteins: Role in the Oligomeric Phycocyanins.
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- Computation, 2024, v. 12, n. 9, p. 172, doi. 10.3390/computation12090172
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- Article
Nature of Scapolite Color: Ab Initio Calculations, Spectroscopy, and Structural Study.
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- Minerals (2075-163X), 2024, v. 14, n. 9, p. 937, doi. 10.3390/min14090937
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- Article
First-Principle Study on Tailoring the Martensitic Transformation of B2 Nb 50−x Ti x Ru 50 Shape-Memory Alloy for Structural Applications.
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- Metals (2075-4701), 2024, v. 14, n. 9, p. 976, doi. 10.3390/met14090976
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- Article
Effective Atomic Radii of Constituent Elements and Their Temperature Dependence in Quaternary and Ternary Subset Alloys Derived from CrMnFeCoNi High-Entropy Alloy.
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- Materials Transactions, 2024, v. 65, n. 9, p. 1001, doi. 10.2320/matertrans.MT-MA2024004
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- Article
1.5 million materials narratives generated by chatbots.
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- Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-03886-w
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- Article
Ab Initio Study of the Crystalline Structure of HgS under Low and High Pressure.
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- Crystals (2073-4352), 2024, v. 14, n. 9, p. 780, doi. 10.3390/cryst14090780
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- Article
A DFT Computational Study of Type-I Clathrates A 8 Sn 46−x (A = Cs or NH 4 , x = 0 or 2).
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- Materials (1996-1944), 2024, v. 17, n. 18, p. 4595, doi. 10.3390/ma17184595
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- Article
Methylene Blue Dye Removal from Water by Neem Leaf (Azadirachta indica) Adsorbent.
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- Macromolecular Symposia, 2023, v. 407, n. 1, p. 1, doi. 10.1002/masy.202200069
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- Article
Phase Transition Control in Molecular Solids via Complementarity of Hydrogen‐Bond Strength.
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- Chemistry - A European Journal, 2024, v. 30, n. 42, p. 1, doi. 10.1002/chem.202401395
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- Article
Unravelling the Mechanism of CO<sub>2</sub> Activation: Insights Into Metal‐Metal Cooperativity and Spin‐Orbit Coupling with {3d–4f} Catalysts.
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- Chemistry - A European Journal, 2024, v. 30, n. 41, p. 1, doi. 10.1002/chem.202401796
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- Article
Multiple Bonding in AeN<sup>−</sup> (Ae=Ca, Sr, Ba).
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- Chemistry - A European Journal, 2024, v. 30, n. 34, p. 1, doi. 10.1002/chem.202400714
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- Article
Recent Developments of Nontraditional Single‐Molecule Toroics.
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- Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202304369
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- Article
Magneto‐Structural Correlation of Five‐Coordinate Trigonal Bipyramidal High Spin Cobalt(II) Complexes.
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- Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202400336
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- Article
δ‐Bonding and Spin‐Orbit Coupling Make SrAg<sub>4</sub>Sb<sub>2</sub> a Topological Insulator.
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- Chemistry - A European Journal, 2024, v. 30, n. 17, p. 1, doi. 10.1002/chem.202303679
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- Article
Understanding the Electronic Structure of Magnetic Trinuclear Complexes Based on the Tris‐Dioxolene Triphenylene Non‐Innocent Bridging Ligand, a Theoretical Study.
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- Chemistry - A European Journal, 2024, v. 30, n. 6, p. 1, doi. 10.1002/chem.202302256
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- Article
Reversible Pressure‐Magnetic Modulation in a Tetrathiafulvalene‐Based Dyad Piezochromic Dysprosium Single‐Molecule Magnet**.
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- Chemistry - A European Journal, 2023, v. 29, n. 35, p. 1, doi. 10.1002/chem.202300445
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- Article
Metal‐Stabilized Thiyl Radicals Design Inspired by Elemental Periodic Extension Notion for Ligand‐Based Alkene Addition.
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- Chemistry - A European Journal, 2023, v. 29, n. 33, p. 1, doi. 10.1002/chem.202300552
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- Article
Quest of Quadruple Bonding Between Two Main‐Group Atoms in AeB<sup>−</sup> and AeC (Ae=Ca, Sr, Ba) and the Role of d Orbitals of Heavier Alkaline‐Earth Atoms in Covalent Interactions.
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- Chemistry - A European Journal, 2023, v. 29, n. 30, p. 1, doi. 10.1002/chem.202300446
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- Article
An Umpolung Approach to Acyclic 1,4‐Dicarbonyl Amides via Photoredox‐Generated Carbamoyl Radicals.
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- Chemistry - A European Journal, 2023, v. 29, n. 28, p. 1, doi. 10.1002/chem.202300403
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- Article
Photophysical Characterization of Isoguanine in a Prebiotic‐Like Environment.
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203580
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- Article
The Role of the Redox Non‐Innocent Hydroxyl Ligand in the Activation of O<sub>2</sub> Performed by [Ni(H)(OH)]<sup>+</sup>.
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- Chemistry - A European Journal, 2023, v. 29, n. 14, p. 1, doi. 10.1002/chem.202203128
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- Article
Recognition‐Induced Enhanced Emission of Core‐Fluorescent ESIPT‐type Macrocycles.
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- Chemistry - A European Journal, 2023, v. 29, n. 2, p. 1, doi. 10.1002/chem.202203116
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- Article
Low‐Energy Spin Precession in the Molecular Field of a Magnetic Thin Film.
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- Annalen der Physik, 2021, v. 533, n. 2, p. 1, doi. 10.1002/andp.202000470
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- Article
Ab Initio Simulation of Ta<sub>2</sub>O<sub>5</sub>: A High Symmetry Ground State Phase with Application to Interface Calculation.
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- Annalen der Physik, 2019, v. 531, n. 8, p. N.PAG, doi. 10.1002/andp.201800524
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- Article
Phonons and electron-phonon coupling in graphene- h-BN heterostructures.
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- Annalen der Physik, 2014, v. 526, n. 9/10, p. 381, doi. 10.1002/andp.201400155
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- Article
Electronic structure of In<sub>3</sub>Se<sub>4</sub> and In<sub>3</sub>Te<sub>4</sub> monolayers from ab-initio calculations.
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- Annalen der Physik, 2014, v. 526, n. 9/10, p. 402, doi. 10.1002/andp.201400159
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- Article
Instant‐in‐Air Liquid Metal Printed Ultrathin Tin Oxide for High‐Performance Ammonia Sensors.
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- Advanced Functional Materials, 2024, v. 34, n. 31, p. 1, doi. 10.1002/adfm.202309342
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- Article
Robust Ferroelasticity and Carrier Dynamics Across the Domain Wall in Perovskite‐Like van der Waals WO<sub>2</sub>I<sub>2</sub>.
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- Advanced Functional Materials, 2024, v. 34, n. 28, p. 1, doi. 10.1002/adfm.202400218
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- Article
Post‐Synthetic Interstitial Metal Doping for Efficient and Stable 3D/2D Heterostructured Perovskite Solar Cells.
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- Advanced Functional Materials, 2024, v. 34, n. 24, p. 1, doi. 10.1002/adfm.202315897
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- Article
Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning (Adv. Funct. Mater. 19/2024).
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- Advanced Functional Materials, 2024, v. 34, n. 19, p. 1, doi. 10.1002/adfm.202470107
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- Article
Alternative Local Melting‐Solidification of Suspended Nanoparticles for Heterostructure Formation Enabled by Pulsed Laser Irradiation (Adv. Funct. Mater. 43/2023).
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- Advanced Functional Materials, 2023, v. 33, n. 43, p. 1, doi. 10.1002/adfm.202304359
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- Article
Alternative Local Melting‐Solidification of Suspended Nanoparticles for Heterostructure Formation Enabled by Pulsed Laser Irradiation.
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- Advanced Functional Materials, 2023, v. 33, n. 43, p. 1, doi. 10.1002/adfm.202304359
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- Article
Reconstruction of Low Dimensional Electronic States by Altering the Chemical Arrangement at the SrTiO<sub>3</sub> Surface.
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- Advanced Functional Materials, 2023, v. 33, n. 19, p. 1, doi. 10.1002/adfm.202210526
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- Article
Indirect Exciton–Phonon Dynamics in MoS<sub>2</sub> Revealed by Ultrafast Electron Diffraction.
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- Advanced Functional Materials, 2023, v. 33, n. 19, p. 1, doi. 10.1002/adfm.202206395
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- Article
Shear Mode Ultrasonic Transducers from Flexible Piezoelectric PLLA Fibers for Structural Health Monitoring.
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- Advanced Functional Materials, 2023, v. 33, n. 15, p. 1, doi. 10.1002/adfm.202213582
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- Article
A Universal Machine Learning Framework for Electrocatalyst Innovation: A Case Study of Discovering Alloys for Hydrogen Evolution Reaction.
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- Advanced Functional Materials, 2022, v. 32, n. 47, p. 1, doi. 10.1002/adfm.202208418
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- Article
Compositional Patterning in Carbon Implanted Titania Nanotubes.
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- Advanced Functional Materials, 2021, v. 31, n. 35, p. 1, doi. 10.1002/adfm.202104250
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- Article
Mechanisms of the Planar Growth of Lithium Metal Enabled by the 2D Lattice Confinement from a Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene Intermediate Layer.
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- Advanced Functional Materials, 2021, v. 31, n. 24, p. 1, doi. 10.1002/adfm.202010987
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- Article
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 12, p. 851, doi. 10.1007/s10822-022-00484-z
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- Article
Ab-Initio Simulation of Field Evaporation in Atom Probe Tomography: Enhanced Zone Lines and Mixed-Layer Reconstructed Structures.
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- 2023
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- Abstract
Compressibility of Sodium Amide and the Effect of Pressure on its Electronic Properties.
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- Journal of Structural Chemistry, 2023, v. 64, n. 8, p. 1461, doi. 10.1134/S0022476623080103
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- Article
AB INITIO STUDY OF THE COMPRESSIBILITY AND ELECTRONIC PROPERTIES OF CRYSTALLINE PURINE.
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- Journal of Structural Chemistry, 2022, v. 63, n. 10, p. 1670, doi. 10.1134/S0022476622100134
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- Article
MOLYBDATES AND TUNGSTATES OF THE ALLUAUDITE FAMILY: CRYSTAL CHEMISTRY, COMPOSITION, AND IONIC MOBILITY.
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- Journal of Structural Chemistry, 2022, v. 63, n. 7, p. 1101, doi. 10.1134/S0022476622070071
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- Article
BAND STRUCTURE OF BePb–V<sub>2</sub> PNICTIDES: AB INITIO CALCULATIONS.
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- Journal of Structural Chemistry, 2022, v. 63, n. 4, p. 588, doi. 10.1134/S0022476622040096
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- Article
Assignment of the absolute configuration of fischerin by computed nmr chemical shifts.
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- Journal of Structural Chemistry, 2015, v. 56, n. 7, p. 1334, doi. 10.1134/S0022476615070148
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- Article
The electronic structure of defect chalcopyrite CdGaSe as determined from first principles calculations and X-ray spectroscopy studies.
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- Journal of Structural Chemistry, 2015, v. 56, n. 3, p. 492, doi. 10.1134/S0022476615030154
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- Article
Atomic and electronic structure of CdS-based quantum dots.
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- Journal of Structural Chemistry, 2015, v. 56, n. 3, p. 517, doi. 10.1134/S0022476615030191
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- Article
Evolution of electronic and magnetic properties of Sr<sub>2</sub>IrO<sub>4</sub> under strain.
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- NPJ Quantum Materials, 2022, v. 7, n. 1, p. 1, doi. 10.1038/s41535-022-00496-w
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- Article
Observation of dimension-crossover of a tunable 1D Dirac fermion in topological semimetal NbSi<sub>x</sub>Te<sub>2</sub>.
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- NPJ Quantum Materials, 2022, v. 7, n. 1, p. 1, doi. 10.1038/s41535-022-00462-6
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- Article
Magnetic properties of intercalated quasi-2D Fe<sub>3-x</sub>GeTe<sub>2</sub> van der Waals magnet.
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- NPJ 2D Materials & Applications, 2023, v. 7, n. 1, p. 1, doi. 10.1038/s41699-023-00417-w
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- Article