Works matching DE "QUANTUM chemistry"
Results: 5000
Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method.
- Published in:
- Journal of Mathematical Chemistry, 2025, v. 63, n. 3, p. 852, doi. 10.1007/s10910-024-01694-6
- By:
- Publication type:
- Article
Electron correlation and relativistic effects in the excited states of radium monofluoride.
- Published in:
- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-55977-w
- By:
- Publication type:
- Article
Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study.
- Published in:
- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 611, doi. 10.1007/s10593-025-03384-w
- By:
- Publication type:
- Article
Reactions of 3-Arylpopynoic Acid Amides with Arenes in Trifluoromethanesulfonic Acid.
- Published in:
- Russian Journal of General Chemistry, 2025, v. 95, n. 1, p. 1, doi. 10.1134/S1070363225010013
- By:
- Publication type:
- Article
Graph-Theory Algorithm for Prediction of Electrolyte Degradation Reactions in Lithium- and Sodium-Ion Batteries.
- Published in:
- Materials (1996-1944), 2025, v. 18, n. 4, p. 832, doi. 10.3390/ma18040832
- By:
- Publication type:
- Article
Theoretical Study of the Tautomeric Reactions of Dinitromethane and Its Radical Cation.
- Published in:
- Journal of Energetic Materials, 2009, v. 27, n. 4, p. 263, doi. 10.1080/07370650902733004
- By:
- Publication type:
- Article
Quantum Chemistry–Based Force Field for Simulations of Energetic Dinitro Compounds.
- Published in:
- Journal of Energetic Materials, 2005, v. 23, n. 4, p. 205, doi. 10.1080/07370650591006885
- By:
- Publication type:
- Article
An interesting and efficient organic corrosion inhibitor for mild steel in acidic medium.
- Published in:
- Surface Engineering, 2005, v. 21, n. 3, p. 180, doi. 10.1179/174329405X49985
- By:
- Publication type:
- Article
Photoinitiation Mechanism and Ability of Thioxanthone‐Based Versatile Visible Photoinitiators.
- Published in:
- Macromolecular Chemistry & Physics, 2022, v. 223, n. 23, p. 1, doi. 10.1002/macp.202200242
- By:
- Publication type:
- Article
Metal‐Coupled Fluorescence Resonance Energy Transfer in Layer‐by‐Layer Assemblies for Dual Modality Fluorescence Enhancement.
- Published in:
- Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800115
- By:
- Publication type:
- Article
Effective Enzyme Coimmobilization and Synergistic Catalysis on Hierarchically Porous Inorganic/Organic Hybrid Microbeads Fabricated Via Droplet‐Based Microfluidics.
- Published in:
- Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800106
- By:
- Publication type:
- Article
Photocaged PNIPAM: A Light Tunable Thermal Responsive Polymer.
- Published in:
- Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800104
- By:
- Publication type:
- Article
Topological Insight into Superabsorbent Hydrogel Network Structures: a <sup>1</sup>H Double‐Quantum NMR Study.
- Published in:
- Macromolecular Chemistry & Physics, 2018, v. 219, n. 13, p. 1, doi. 10.1002/macp.201800100
- By:
- Publication type:
- Article
Pyridyl‐Substituted Nitronyl Nitroxides: Comprehensive Magnetochemical and Quantum Chemical Study.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 46, p. 1, doi. 10.1002/chem.202400873
- By:
- Publication type:
- Article
Striking Borane Planarization in the Thermal Rearrangement (η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>)Fe(η<sup>3</sup>‐B<sub>5</sub>H<sub>10</sub>)→(η<sup>5</sup>‐C<sub>5</sub>H<sub>5</sub>)Fe(η<sup>5</sup>‐B<sub>5</sub>H<sub>10</sub>)
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 40, p. 1, doi. 10.1002/chem.202401536
- By:
- Publication type:
- Article
Structure and Solution Behavior of Rare‐Earth‐Metal Complexes with Tripodal N‐Donor Ligands.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 36, p. 1, doi. 10.1002/chem.202400781
- By:
- Publication type:
- Article
Mono‐Ortho‐Beryllated Carbodiphosphoranes: Synthesis, Structure, Bonding and Reactivity.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202400966
- By:
- Publication type:
- Article
The Role of Base in Reaction Performance of Photochemical Synthesis of Thiazoles: An Integrated Theoretical and Experimental Study.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 26, p. 1, doi. 10.1002/chem.202304279
- By:
- Publication type:
- Article
Stability of the Protactinium(V) Mono‐Oxo Cation Probed by First‐Principle Calculations.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 15, p. 1, doi. 10.1002/chem.202304068
- By:
- Publication type:
- Article
Phosphonium‐substituted Diphosphaindenylide (PPI): Exploration of Biradical Character and Ligand Properties.
- Published in:
- Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302970
- By:
- Publication type:
- Article
Isolated Dimers Versus Solid‐State Dimers of N‐Heteropolycycles: Matrix‐Isolation Spectroscopy in Concert with Quantum Chemistry.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302296
- By:
- Publication type:
- Article
Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202301957
- By:
- Publication type:
- Article
Spontaneous Chiral Resolution of a Mn<sup>III</sup> Spin‐Crossover Complex with High Temperature 80 K Hysteresis.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 37, p. 1, doi. 10.1002/chem.202300275
- By:
- Publication type:
- Article
Cover Feature: Mechanism and Origins of Site‐Selectivity of Template‐Directed C−H Insertion of Quinolines (Chem. Eur. J. 27/2023).
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202301065
- By:
- Publication type:
- Article
Mechanism and Origins of Site‐Selectivity of Template‐Directed C−H Insertion of Quinolines.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 27, p. 1, doi. 10.1002/chem.202300124
- By:
- Publication type:
- Article
Bringing Machine‐Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4‐Fluoro‐Threonine.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 24, p. 1, doi. 10.1002/chem.202203990
- By:
- Publication type:
- Article
Computational Insights of Selective Intramolecular O‐atom Transfer Mediated by Bioinspired Copper Complexes.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 66, p. 1, doi. 10.1002/chem.202202206
- By:
- Publication type:
- Article
Quantum Bio‐Inorganic Chemistry (QBIC) Society Special Collection.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202202185
- By:
- Publication type:
- Article
Cover Feature: Triplet‐triplet Annihilation Dynamics of Naphthalene (Chem. Eur. J. 40/2022).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200781
- By:
- Publication type:
- Article
Frontispiece: Conversion of CH<sub>4</sub> Catalyzed by Gas Phase Ions Containing Metals.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 33, p. 1, doi. 10.1002/chem.202200062
- By:
- Publication type:
- Article
The Role of Radical Bridges in Polynuclear Single‐Molecule Magnets.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 30, p. 1, doi. 10.1002/chem.202200227
- By:
- Publication type:
- Article
Front Cover: Characterization of Asx Turn Types and Their Connate Relationship with β‐Turns (Chem. Eur. J. 25/2022).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202200968
- By:
- Publication type:
- Article
Characterization of Asx Turn Types and Their Connate Relationship with β‐Turns.
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 25, p. 1, doi. 10.1002/chem.202104328
- By:
- Publication type:
- Article
Front Cover: Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom (Chem. Eur. J. 24/2022).
- Published in:
- Chemistry - A European Journal, 2022, v. 28, n. 24, p. 1, doi. 10.1002/chem.202200965
- By:
- Publication type:
- Article
Allyl‐Allyl Coupling Promoted by Catalyst Systems with two Palladium Atoms – A Plethora of Potentially Pericyclic Processes.
- Published in:
- Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202406095
- By:
- Publication type:
- 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
- By:
- Publication type:
- Article
Diptarka Hait.
- Published in:
- Angewandte Chemie, 2023, v. 135, n. 52, p. 1, doi. 10.1002/ange.202315385
- Publication type:
- Article
Assembly of One to Four As<sub>4</sub> Analogues, (Ge<sub>2</sub>As<sub>2</sub>)<sup>2−</sup> or (Ge<sub>3</sub>As)<sup>3−</sup>, in the Coordination Sphere of [PhM]<sup>+</sup>, [MesM]<sup>+</sup>, or M<sup>2+</sup> (M=Zn, Cd, Hg).
- Published in:
- Angewandte Chemie, 2023, v. 135, n. 23, p. 1, doi. 10.1002/ange.202303037
- By:
- Publication type:
- Article
Automated and Efficient Generation of General Molecular Aggregate Structures.
- Published in:
- Angewandte Chemie, 2023, v. 135, n. 4, p. 1, doi. 10.1002/ange.202214477
- By:
- Publication type:
- Article
Room‐Temperature Spin Transport in Metal Nanocluster‐Based Spin Valves.
- Published in:
- Angewandte Chemie, 2023, v. 135, n. 4, p. 1, doi. 10.1002/ange.202213208
- By:
- Publication type:
- Article
Π–Π Stacking Complex Induces Three‐Component Coupling Reactions To Synthesize Functionalized Amines.
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 49, p. 1, doi. 10.1002/ange.202212083
- By:
- Publication type:
- Article
Microhydrated 3‐Methyl‐3‐oxetanemethanol: Evolution of the Hydrogen‐Bonding Network from Chains to Cubes.
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 49, p. 1, doi. 10.1002/ange.202210819
- By:
- Publication type:
- Article
Titelbild: Luciferase‐free Luciferin Electrochemiluminescence (Angew. Chem. 46/2022).
- Published in:
- Angewandte Chemie, 2022, v. 134, n. 46, p. 1, doi. 10.1002/ange.202215120
- By:
- Publication type:
- Article
The Na⋅⋅⋅B Bond in NaBH<sub>3</sub><sup>−</sup>: A Different Type of Bond.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 47, p. 21086, doi. 10.1002/ange.202010024
- By:
- Publication type:
- Article
Desymmetrized Vertex Design toward a Molecular Cage with Unusual Topology.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 47, p. 21032, doi. 10.1002/ange.202007454
- By:
- Publication type:
- Article
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 33, p. 13798, doi. 10.1002/ange.201910285
- By:
- Publication type:
- Article
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part B. The March of Simulation, for Better or Worse.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 32, p. 13256, doi. 10.1002/ange.201910283
- By:
- Publication type:
- Article
Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part A. Stage Setting.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 31, p. 12690, doi. 10.1002/ange.201902527
- By:
- Publication type:
- Article
From Decades to Minutes: Steps Toward the Structure of Strychnine 1910–1948 and the Application of Today's Technology.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 27, p. 10790, doi. 10.1002/ange.201916566
- By:
- Publication type:
- Article
Side‐On Bonded Beryllium Dinitrogen Complexes.
- Published in:
- Angewandte Chemie, 2020, v. 132, n. 26, p. 10690, doi. 10.1002/ange.202002621
- By:
- Publication type:
- Article