Works matching DE "POTENTIAL energy surfaces"
Results: 2337
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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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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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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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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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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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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CuI Encapsulated within Single‐Walled Carbon Nanotube Networks with High Current Carrying Capacity and Excellent Conductivity.
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- Advanced Functional Materials, 2023, v. 33, n. 41, p. 1, doi. 10.1002/adfm.202301864
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High‐Efficiency All‐Small‐Molecule Organic Solar Cells Based on New Molecule Donors with Conjugated Symmetric/Asymmetric Hybrid Cyclopentyl‐Hexyl Side Chains.
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- Advanced Functional Materials, 2023, v. 33, n. 24, p. 1, doi. 10.1002/adfm.202300323
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Amplifying Surface Energy Difference toward Anisotropic Growth of All‐Inorganic Perovskite Single‐Crystal Wires for Highly Sensitive Photodetector.
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- Advanced Functional Materials, 2021, v. 31, n. 31, p. 1, doi. 10.1002/adfm.202101966
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Photoisomerization Efficiency of a Solar Thermal Fuel in the Strong Coupling Regime.
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- Advanced Functional Materials, 2021, v. 31, n. 21, p. 1, doi. 10.1002/adfm.202010737
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Phosphorus Pentamers: Floating Nanoflowers form a 2D Network.
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- Advanced Functional Materials, 2020, v. 30, n. 52, p. 1, doi. 10.1002/adfm.202004531
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Effects of adding different ethanol amines during membrane preparation on the performance and morphology of nanoporous PES membranes.
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- Journal of Polymer Research, 2012, v. 19, n. 12, p. 1, doi. 10.1007/s10965-012-0013-4
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Investigations on the E/Z-isomerism of neonicotinoids.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 517, doi. 10.1007/s10822-020-00326-w
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Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 8, p. 977, doi. 10.1007/s10822-012-9589-3
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Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies.
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- Journal of Computer-Aided Molecular Design, 2010, v. 24, n. 3, p. 225, doi. 10.1007/s10822-010-9328-6
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Solvent Dielectric Effect and Side Chain Mutation on the Structural Stability of Burkholderia cepacia Lipase Active Site: A Quantum Mechanical/Molecular Mechanics Study.
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- Acta Biotheoretica, 2011, v. 59, n. 3/4, p. 291, doi. 10.1007/s10441-011-9137-x
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A note on the min-max formulation of stiffness optimization including non-zero prescribed displacements.
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- Structural & Multidisciplinary Optimization, 2012, v. 45, n. 1, p. 147, doi. 10.1007/s00158-011-0674-3
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Equilibrium analysis of multibody dynamic systems using genetic algorithm in comparison with constrained and unconstrained optimization techniques.
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- Structural & Multidisciplinary Optimization, 2008, v. 36, n. 4, p. 381, doi. 10.1007/s00158-007-0176-5
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The hydra string method: a novel means to explore potential energy surfaces and its application to granular materials.
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- Granular Matter, 2022, v. 24, n. 1, p. 1, doi. 10.1007/s10035-021-01184-5
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Applying the Brazil-nut approach to manufacture W-Cu-graded materials.
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- Granular Matter, 2004, v. 6, n. 4, p. 207, doi. 10.1007/s10035-004-0176-8
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On the stability of uniformly rotating liquid in a weak magnetic field.
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- Journal of Mathematical Sciences, 2011, v. 176, n. 3, p. 475, doi. 10.1007/s10958-011-0402-y
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Pathways of the Para-Pyridyl Reaction with Molecular Oxygen: Theoretical Study.
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- Combustion, Explosion, & Shock Waves, 2024, v. 60, n. 4, p. 450, doi. 10.1134/S0010508224040051
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Theoretical Study of the Acetonitrile Reaction with the Methine Radical.
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- Combustion, Explosion, & Shock Waves, 2024, v. 60, n. 4, p. 445, doi. 10.1134/S001050822404004X
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Investigation of the 1-Acenaphthyl Reaction with Molecular Oxygen.
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- Combustion, Explosion, & Shock Waves, 2024, v. 60, n. 4, p. 431, doi. 10.1134/S0010508224040026
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A Unified Theory of Available Potential Energy.
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- Atmosphere - Ocean (Canadian Meteorological & Oceanographic Society), 1993, v. 31, n. 1, p. 1, doi. 10.1080/07055900.1993.9649460
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A Study of the Growth and Decay of Eddy Available Potential Energy and Eddy Kinetic Energy Based on Temporal Correlations.
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- Atmosphere - Ocean (Canadian Meteorological & Oceanographic Society), 1988, v. 26, n. 1, p. 40, doi. 10.1080/07055900.1988.9649288
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Front Cover: Intra and interatomic energy contributions in the photophysical relaxation of small aromatic molecules (ChemPhotoChem 6/2024).
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- ChemPhotoChem, 2024, v. 8, n. 6, p. 1, doi. 10.1002/cptc.202480601
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Intra and interatomic energy contributions in the photophysical relaxation of small aromatic molecules.
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- ChemPhotoChem, 2024, v. 8, n. 6, p. 1, doi. 10.1002/cptc.202300291
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Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block.
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- ChemPhotoChem, 2023, v. 7, n. 4, p. 1, doi. 10.1002/cptc.202200214
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Strategies to Enhance the Rate of Proton‐Coupled Electron Transfer Reactions in Dye‐Water Oxidation Catalyst Complexes.
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- ChemPhotoChem, 2023, v. 7, n. 3, p. 1, doi. 10.1002/cptc.202200274
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Cover Feature: The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study (ChemPhotoChem 9/2019).
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 662, doi. 10.1002/cptc.201900214
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CCSD‐PCM Excited State Energy Gradients with the Linear Response Singles Approximation to Study the Photochemistry of Molecules in Solution.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 747, doi. 10.1002/cptc.201900152
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Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5‐methyl‐cytosine Cations: Uncovering the Role of Dynamic Electron Correlation.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 856, doi. 10.1002/cptc.201900105
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Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 666, doi. 10.1002/cptc.201900100
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The Role of Electronic Triplet States and High‐Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 727, doi. 10.1002/cptc.201800169
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Front Cover: Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity (ChemPhotoChem 8/2019).
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- ChemPhotoChem, 2019, v. 3, n. 8, p. 575, doi. 10.1002/cptc.201900183
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Excited‐State Topology Modifications of the Dihydroazulene Photoswitch Through Aromaticity.
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- ChemPhotoChem, 2019, v. 3, n. 8, p. 619, doi. 10.1002/cptc.201900088
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Jahn‐Teller Effects in the C 60 2+ Cation.
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- Fullerenes, Nanotubes & Carbon Nanostructures, 2006, v. 14, n. 2/3, p. 573, doi. 10.1080/15363830600666845
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Stability of Carbon Nanotori under Heat Treatment: Molecular‐Dynamics Simulations.
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- Fullerenes, Nanotubes & Carbon Nanostructures, 2005, v. 13, n. 2, p. 147, doi. 10.1081/FST-200050695
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Future convective environments using NARCCAP.
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- International Journal of Climatology, 2014, v. 34, n. 5, p. 1699, doi. 10.1002/joc.3769
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Trends of Convective Available Potential Energy over the Indian region and its effect on rainfall.
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- International Journal of Climatology, 2012, v. 32, n. 9, p. 1362, doi. 10.1002/joc.2359
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Quantitative hail monitoring in an alpine area: 35-year climatology and links with atmospheric variables.
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- International Journal of Climatology, 2012, v. 32, n. 4, p. 503, doi. 10.1002/joc.2291
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The impact of climate change on hailstorms in southeastern Australia.
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- International Journal of Climatology, 2005, v. 25, n. 14, p. 1933, doi. 10.1002/joc.1233
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Properties and Applications of Copper(I) Thiocyanate Hole‐Transport Interlayers Processed from Different Solvents.
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- Advanced Electronic Materials, 2022, v. 8, n. 7, p. 1, doi. 10.1002/aelm.202101253
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Theoretical investigation on cis-trans isomerisation of azaphosphatriptycene- based molecular gear.
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- Supramolecular Chemistry, 2020, v. 32, n. 11, p. 569, doi. 10.1080/10610278.2020.1842406
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