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Selective extraction of 1,3‐propanediol by phenylboronic acid‐based ternary extraction system.
- Published in:
- Journal of Chemical Technology & Biotechnology, 2024, v. 99, n. 7, p. 1530, doi. 10.1002/jctb.7647
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- Article
Family of phase fitted 3-step second-order BDF methods for solving periodic and orbital quantum chemistry problems.
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- Journal of Mathematical Chemistry, 2024, v. 62, n. 6, p. 1223, doi. 10.1007/s10910-024-01619-3
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- Article
Direct observation of photoinduced sequential spin transition in a halogen-bonded hybrid system by complementary ultrafast optical and electron probes.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48529-1
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- Article
A Digital Twin for a Chiral Sensing Platform.
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- Laser & Photonics Reviews, 2024, v. 18, n. 6, p. 1, doi. 10.1002/lpor.202300967
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- Article
Comprehensive Study of Equilibrium Structure of Trans-Azobenzene: Gas Electron Diffraction and Quantum Chemical Calculations.
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- Physchem, 2024, v. 4, n. 2, p. 131, doi. 10.3390/physchem4020010
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- Article
Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity.
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- Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202400966
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- Article
QPU integration in OpenCL for heterogeneous programming.
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- Journal of Supercomputing, 2024, v. 80, n. 8, p. 11682, doi. 10.1007/s11227-023-05879-9
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- Article
Opinion: Challenges and needs of tropospheric chemical mechanism development.
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- Atmospheric Chemistry & Physics Discussions, 2024, p. 1, doi. 10.5194/egusphere-2024-1316
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- Article
The Role of Base in Reaction Performance of Photochemical Synthesis of Thiazoles: An Integrated Theoretical and Experimental Study.
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- Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202304279
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- Article
Revisiting the rovibrational (de-)excitation of molecular hydrogen by helium.
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- Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 685, p. 1, doi. 10.1051/0004-6361/202348645
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- Article
Corrosion inhibition properties of perimidin-10-one derivatives for steel reinforcement in acidic environments: Experimental and theoretical insights.
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- International Journal of Electrochemical Science, 2024, v. 19, n. 5, p. 1, doi. 10.1016/j.ijoes.2024.100545
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- Article
Magnetism and electronic properties of Co<sub>n</sub>MoP (n = 1 ~ 5) cluster: a DFT study.
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- Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05938-9
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- Article
Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments.
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- Materials (1996-1944), 2024, v. 17, n. 9, p. 2119, doi. 10.3390/ma17092119
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- Article
Unraveling the coordination behavior and transformation mechanism of Cr<sup>3+</sup> in Fe-Cr redox flow battery electrolytes.
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- Materials Reports: Energy, 2024, v. 4, n. 2, p. 1, doi. 10.1016/j.matre.2024.100271
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- Article
Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities.
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- Pure & Applied Chemistry, 2024, v. 96, n. 5, p. 671, doi. 10.1515/pac-2023-1121
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- Article
Atomic Quantum Technologies for Quantum Matter and Fundamental Physics Applications.
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- Technologies (2227-7080), 2024, v. 12, n. 5, p. 64, doi. 10.3390/technologies12050064
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- Article
On the shoulder of giants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03114-z
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- Article
Fouling-resistant reverse osmosis membranes grafted with 2-aminoethanethiol having a low interaction energy with charged foulants.
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- NPJ Clean Water, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s41545-024-00326-5
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- Article
The Chemistry Development Kit in 2024: improving cheminformatics research.
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- Research Ideas & Outcome Journal, 2024, p. 1, doi. 10.3897/rio.10.e124884
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- Article
Coupled cluster finite temperature simulations of periodic materials via machine learning.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01249-y
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- Article
Structural insights into variation of intramolecular acid site using phase transition experiments and computation.
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- AIChE Journal, 2024, v. 70, n. 4, p. 1, doi. 10.1002/aic.18342
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- Article
Bond Rearrangement Produces Oxygen from Carbon Dioxide.
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- Atoms (2218-2004), 2024, v. 12, n. 4, p. 25, doi. 10.3390/atoms12040025
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- Article
Synthesis and characterization of iron clusters with an icosahedral [Fe@Fe12]16+ Core.
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- National Science Review, 2024, v. 11, n. 4, p. 1, doi. 10.1093/nsr/nwad327
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- Article
Computational Elucidation of Novel Synthetic Scheme for Erlotinib.
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- Oriental Journal of Chemistry, 2024, v. 40, n. 2, p. 580, doi. 10.13005/ojc/400233
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- Article
mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. 191, doi. 10.1515/znb-2023-0088
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- Article
Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.
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- Chemistry - A European Journal, 2024, v. 30, n. 15, p. 1, doi. 10.1002/chem.202304068
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- Article
Wavelength Selective Photocontrol of Hybrid Azobenzene‐Spiropyran Photoswitches with Overlapping Chromophores.
- Published in:
- Angewandte Chemie, 2024, v. 136, n. 10, p. 1, doi. 10.1002/ange.202314112
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- Article
Experimental and molecular insights on the separation of indole from wash oil by tetraethylammonium‐based ionic liquids.
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- AIChE Journal, 2024, v. 70, n. 3, p. 1, doi. 10.1002/aic.18311
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- Article
Determining the Oxidation Stability of Electrolytes for Lithium-Ion Batteries Using Quantum Chemistry and Molecular Dynamics.
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- Electrochem, 2024, v. 5, n. 1, p. 107, doi. 10.3390/electrochem5010007
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- Article
An exceedingly effective and inexpensive two-step, fourteenth-order phase-fitting method for solving quantum chemical issues.
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- Journal of Mathematical Chemistry, 2024, v. 62, n. 3, p. 761, doi. 10.1007/s10910-023-01560-x
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- Article
A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties.
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- Journal of Molecular Modeling, 2024, v. 30, n. 3, p. 1, doi. 10.1007/s00894-024-05877-5
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- Article
Recent progress toward high-performance dye-sensitized solar cells: a review.
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- Journal of the Iranian Chemical Society, 2024, v. 21, n. 3, p. 577, doi. 10.1007/s13738-024-02967-2
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- Article
Dead Chemists Do Tell Tales: The Religious Shaping of Chemical Knowledge.
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- Perspectives on Science & Christian Faith, 2024, v. 76, n. 1, p. 18, doi. 10.56315/pscf03-24leegwater
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- Article
Making quantum chemistry compressive and expressive: Toward practical ab-initio simulation.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1706
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- Article
Experimental and simulation study of inert gas mixture inhibiting coal spontaneous combustion.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-53979-0
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- Article
Enhancing aromatics extraction by double salt ionic liquids: Rational screening‐validation and mechanistic insights.
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- AIChE Journal, 2024, v. 70, n. 2, p. 1, doi. 10.1002/aic.18301
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- Article
Computational Design of a Novel Dithranol–Salicylic Acid Antipsoriatic Prodrug for Esterase-Activated Topical Drug Delivery.
- Published in:
- Applied Sciences (2076-3417), 2024, v. 14, n. 3, p. 1094, doi. 10.3390/app14031094
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- Article
Phosphonium‐substituted Diphosphaindenylide (PPI): Exploration of Biradical Character and Ligand Properties.
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- Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302970
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- Article
Structure of N,N-Dialkylamides of Diphenylphosphorylacetic Acid in Solution: Dipole Moments, IR Spectroscopy, and Quantum-Chemical Study.
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- Russian Journal of General Chemistry, 2024, v. 94, n. 2, p. 352, doi. 10.1134/S1070363224020117
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- Article
Quantifying the effect of gate errors on variational quantum eigensolvers for quantum chemistry.
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- NPJ Quantum Information, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41534-024-00808-x
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- Article
Interface Engineering Regulation by Improving Self‐Decomposition of Lithium Salt‐Type Additive using Ultrasound.
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- Advanced Functional Materials, 2024, v. 34, n. 2, p. 1, doi. 10.1002/adfm.202307180
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- Article
Interface Modification of Tin Oxide Electron‐Transport Layer for the Efficiency and Stability Enhancement of Organic Solar Cells.
- Published in:
- Advanced Energy Materials, 2024, v. 14, n. 2, p. 1, doi. 10.1002/aenm.202302932
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- Article
A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets.
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- Bioengineering (Basel), 2024, v. 11, n. 1, p. 51, doi. 10.3390/bioengineering11010051
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- Article
Polymorphism in S(+)Clopidogrel-Picrate: Insights from X-ray Diffraction, Vibrational Spectroscopy, Thermal Analysis, and Quantum Chemistry.
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- Crystals (2073-4352), 2024, v. 14, n. 1, p. 10, doi. 10.3390/cryst14010010
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- Article
Editorial to the special issue of the Journal of Mathematical Chemistry "In Memoriam János Pipek".
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- 2024
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- Book Review
The Holohedrization Effect in Ligand Field Models.
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- Symmetry (20738994), 2024, v. 16, n. 1, p. 22, doi. 10.3390/sym16010022
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- Article
Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03077-7
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- Article
Polaritonic response theory for exact and approximate wave functions.
- Published in:
- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1684
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- Article
Variational determination of the two‐electron reduced density matrix: A tutorial review.
- Published in:
- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1702
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- Article
Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems.
- Published in:
- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1695
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- Article