Works about POTENTIAL energy surfaces
Results: 2292
Mechanochemistry of degree two.
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- Journal of Mathematical Chemistry, 2025, v. 63, n. 3, p. 749, doi. 10.1007/s10910-024-01696-4
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The possibility of applying some heteroatom-decorated g-C<sub>3</sub>N<sub>4</sub> heterocyclic nanosheets for delivering 5-aminosalicylic acid anti-inflammatory agent.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 655, doi. 10.1007/s10593-025-03389-5
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On the Three-Dimensional Shape of a Crystal.
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- Mathematics (2227-7390), 2025, v. 13, n. 4, p. 614, doi. 10.3390/math13040614
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Interpolating numerically exact many-body wave functions for accelerated molecular dynamics.
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- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-57134-9
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Density Functional Theory Study of Methylene Blue Demethylation as a Key Step in Degradation Mediated by Reactive Oxygen Species.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1756, doi. 10.3390/ijms26041756
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Revisiting the Mechanistic Pathway of Gas-Phase Reactions in InN MOVPE Through DFT Calculations.
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- Molecules, 2025, v. 30, n. 4, p. 971, doi. 10.3390/molecules30040971
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A LIOUVILLE PROPERTY FOR GINZBURG–LANDAU SYSTEMS.
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- Analysis & Applications, 2007, v. 5, n. 3, p. 285, doi. 10.1142/S0219530507000985
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Experimental, analytical, and numerical studies of composite sandwich panels under low-velocity impact loadings.
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- Mechanics of Composite Materials, 2012, v. 47, n. 6, p. 643, doi. 10.1007/s11029-011-9244-4
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Steric Effect and Intrinsic Electrophilicity and Nucleophilicity from Conceptual Density Functional Theory and Information‐Theoretic Approach as Quantitative Probes of Chemical Reactions.
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- Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202401295
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Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from Potential Analysis and Valence‐Bond Computations.
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- Chemistry - A European Journal, 2024, v. 30, n. 53, p. 1, doi. 10.1002/chem.202402008
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The Excited State Dynamics of a Mutagenic Guanosine Etheno Adduct Investigated by Femtosecond Fluorescence Spectroscopy and Quantum Mechanical Calculations.
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- Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401835
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Alternating Stereospecificity upon Central‐Atom Change: Dynamics of the F<sup>−</sup>+PH<sub>2</sub>Cl S<sub>N</sub>2 Reaction Compared to its C‐ and N‐Centered Analogues.
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- Chemistry - A European Journal, 2023, v. 29, n. 58, p. 1, doi. 10.1002/chem.202302113
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Unimolecular Reactivity of [Cu(R)(CF<sub>3</sub>)<sub>3</sub>]<sup>−</sup> Complexes (R=Organyl): Stepwise versus Concerted Mechanism in Copper‐Mediated Trifluoromethylation.
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- Chemistry - A European Journal, 2023, v. 29, n. 41, p. 1, doi. 10.1002/chem.202300725
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- Article
Thermally Activated vs. Photochemical Hydrogen Evolution Reactions–A Tale of Three Metals.
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- Chemistry - A European Journal, 2023, v. 29, n. 26, p. 1, doi. 10.1002/chem.202203590
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Widening the Landscape of Small Molecule Activation with Gold‐Aluminyl Complexes: A Systematic Study of E−H (E=O, N) Bonds, SO<sub>2</sub> and N<sub>2</sub>O Activation.
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- Chemistry - A European Journal, 2023, v. 29, n. 21, p. 1, doi. 10.1002/chem.202203584
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- Article
The Prominence of Facilitator π‐Holes: The Classic N←N Pnictogen Bonding in Nitrobenzene‐Ammonia Dimer with its Structural Elucidation and Experimental Characterization at Low Temperatures.
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- Chemistry - A European Journal, 2023, v. 29, n. 20, p. 1, doi. 10.1002/chem.202203976
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- Article
Photochemistry Driven by Excited‐State Aromaticity Gain or Antiaromaticity Relief.
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- Chemistry - A European Journal, 2023, v. 29, n. 19, p. 1, doi. 10.1002/chem.202203748
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- Article
Mechanoresponsive Metal‐Organic Cage‐Crosslinked Polymer Hydrogels.
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- Chemistry - A European Journal, 2023, v. 29, n. 18, p. 1, doi. 10.1002/chem.202300079
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- Article
Front Cover: Solvent Effects on Ultrafast Charge Transfer Population: Insights from the Quantum Dynamics of Guanine‐Cytosine in Chloroform (Chem. Eur. J. 57/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202203015
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- Article
Opening of the Diamondoid Cage upon Ionization Probed by Infrared Spectra of the Amantadine Cation Solvated by Ar, N<sub>2</sub>, and H<sub>2</sub>O.
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- Chemistry - A European Journal, 2022, v. 28, n. 44, p. 1, doi. 10.1002/chem.202200577
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Quantum Chemistry‐based Molecular Dynamics Simulations as a Tool for the Assignment of ESI‐MS/MS Spectra of Drug Molecules.
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- Chemistry - A European Journal, 2022, v. 28, n. 27, p. 1, doi. 10.1002/chem.202200318
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- Article
Are Redox‐Active Centers Bridged by Saturated Flexible Linkers Systematically Electrochemically Independent?
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- Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202406299
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Symmetric Electron Transfer Coordinates are Intrinsic to Bridged Systems: An ab Initio Treatment of the Creutz–Taube Ion.
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- Angewandte Chemie, 2024, v. 136, n. 31, p. 1, doi. 10.1002/ange.202404727
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Sequential Multistep Excited‐State Structural Transformations in N,N′‐Diphenyl‐dihydrodibenzo[a,c]phenazine Fluorophores.
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- Angewandte Chemie, 2023, v. 135, n. 29, p. 1, doi. 10.1002/ange.202305572
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Revealing Excited‐State Trajectories on Potential Energy Surfaces with Atomic Resolution in Real Time.
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- Angewandte Chemie, 2023, v. 135, n. 28, p. 1, doi. 10.1002/ange.202304615
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Peptide Bond Formation in the Protonated Serine Dimer Following Vacuum UV Photon‐Induced Excitation.
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- Angewandte Chemie, 2023, v. 135, n. 15, p. 1, doi. 10.1002/ange.202218770
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Oxidation and Reduction Pathways in the Knowles Hydroamination via a Photoredox‐Catalyzed Radical Reaction**.
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- Angewandte Chemie, 2023, v. 135, n. 1, p. 1, doi. 10.1002/ange.202211936
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Single‐Fluorophore‐Based Organic Crystals with Distinct Conformers Enabling Wide‐Range Excitation‐Dependent Emissions.
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- Angewandte Chemie, 2022, v. 134, n. 41, p. 1, doi. 10.1002/ange.202211106
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Deep‐Blue Electroluminescence of Perovskites with Reduced Dimensionality Achieved by Manipulating Adsorption‐Energy Differences.
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- Angewandte Chemie, 2022, v. 134, n. 40, p. 1, doi. 10.1002/ange.202210322
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Water Splitting by C<sub>60</sub>‐Supported Vanadium Single Atoms.
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- Angewandte Chemie, 2021, v. 133, n. 52, p. 27301, doi. 10.1002/ange.202112398
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Ambimodal Transition States in Diels–Alder Cycloadditions of Tropolone and Tropolonate with N‐Methylmaleimide**.
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- Angewandte Chemie, 2021, v. 133, n. 47, p. 25195, doi. 10.1002/ange.202109608
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Multi‐Resonance Deep‐Red Emitters with Shallow Potential‐Energy Surfaces to Surpass Energy‐Gap Law**.
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- Angewandte Chemie, 2021, v. 133, n. 37, p. 20661, doi. 10.1002/ange.202107848
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Nanoparticle‐Assisted Cation Adduction and Fragmentation of Small Metabolites.
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- Angewandte Chemie, 2021, v. 133, n. 20, p. 11411, doi. 10.1002/ange.202100734
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Hot‐Electron‐Induced Photothermal Catalysis for Energy‐Dependent Molecular Oxygen Activation.
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- Angewandte Chemie, 2021, v. 133, n. 9, p. 4922, doi. 10.1002/ange.202012306
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Tailoring Spectral and Photochemical Properties of Bioinspired Retinal Mimics by in Silico Engineering.
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- Angewandte Chemie, 2020, v. 132, n. 46, p. 20800, doi. 10.1002/ange.202008644
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- Article
Heavy‐Atom Tunneling Through Crossing Potential Energy Surfaces: Cyclization of a Triplet 2‐Formylarylnitrene to a Singlet 2,1‐Benzisoxazole.
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- Angewandte Chemie, 2020, v. 132, n. 40, p. 17775, doi. 10.1002/ange.202006640
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- Article
Anisotropic Electron Conductance Driven by Reaction Byproducts on a Porous Network of Dibromobenzothiadiazole on Cu(110).
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- Angewandte Chemie, 2020, v. 132, n. 36, p. 15729, doi. 10.1002/ange.202008297
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Principles of Aggregation‐Induced Emission: Design of Deactivation Pathways for Advanced AIEgens and Applications.
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- Angewandte Chemie, 2020, v. 132, n. 25, p. 9940, doi. 10.1002/ange.202000940
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Structure and Bonding in [Sb@In<sub>8</sub>Sb<sub>12</sub>]<sup>3−</sup> and [Sb@In<sub>8</sub>Sb<sub>12</sub>]<sup>5−</sup>.
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- Angewandte Chemie, 2019, v. 131, n. 25, p. 8455, doi. 10.1002/ange.201904109
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- Article
Native point defects in binary InP semiconductors.
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- Journal of Materials Science, 2012, v. 47, n. 21, p. 7482, doi. 10.1007/s10853-012-6595-8
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Dynamics of nanoscale grain-boundary decohesion in aluminum by molecular-dynamics simulation.
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- Journal of Materials Science, 2007, v. 42, n. 5, p. 1466, doi. 10.1007/s10853-006-1176-3
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- Article
Pressure effects on N<sub>2</sub>–N<sub>2</sub> rototranslational Raman spectra predicted from leading spectral moments.
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- Journal of Raman Spectroscopy, 2020, v. 51, n. 10, p. 2053, doi. 10.1002/jrs.5949
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Testing the ab initio quantum‐scattering calculations for the D<sub>2</sub>–He benchmark system with stimulated Raman spectroscopy.
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- Journal of Raman Spectroscopy, 2018, v. 49, n. 8, p. 1339, doi. 10.1002/jrs.5391
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A parametric sensitivity study of entropy production and kinetic energy dissipation using the FAMOUS AOGCM.
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- Climate Dynamics, 2012, v. 38, n. 5/6, p. 1211, doi. 10.1007/s00382-011-0996-2
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Computational Studies, NMR and Ir Spectral Analysis, Normal Coordinate Analysis, and Thermodynamic Properties of 2-Fluoro-4-Pyridineboronic Acid.
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- Journal of Structural Chemistry, 2020, v. 61, n. 3, p. 400, doi. 10.1134/S0022476620030075
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- Article
Pseudorotation of the Benzene Radical Cation Associated with HCN or CH<sub>3</sub>CN Molecules.
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- Journal of Structural Chemistry, 2019, v. 60, n. 10, p. 1578, doi. 10.1134/S0022476619100020
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Computational Studies on the Rotamers of 4-Aryl-2-Oxo-1,2,3,4-Tetrahydropyrimidines and 4-Aryl-2-Oxo-1,2-Dihydropyrimidines.
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- Journal of Structural Chemistry, 2019, v. 60, n. 3, p. 377, doi. 10.1134/S0022476619030053
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- Article
Perfluorobenzocyclobutene Radical Anion: A Structurally Flexible Particle.
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- Journal of Structural Chemistry, 2019, v. 60, n. 3, p. 373, doi. 10.1134/S0022476619030041
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- Article
DFT-Based Molecular Conformational Analysis of a Diarylethylene Cyano-Derivative.
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- Journal of Structural Chemistry, 2019, v. 60, n. 2, p. 179, doi. 10.1134/S0022476619020021
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- Article
Conformational Space Analysis of Protected N-Formyl-L-Phenylalanine-N-Amide Amino Acid: Effects of the Intramolecular Basis Set Superposition Error.
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- Journal of Structural Chemistry, 2019, v. 60, n. 1, p. 20, doi. 10.1134/S0022476619010049
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