Works matching Physical %26 theoretical chemistry
Results: 5000
The First European Conference on Physical and Theoretical Chemistry.
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- 2016
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- Publication type:
- Proceeding
ACADEMIC POSITION "PROFESSOR IN THEORETICAL CHEMISTRY" AT THE DEPARTMENT OF PHYSICAL CHEMISTRY, UNIVERSITY OF SOFIA: DOC. DR. ALYA TADJER.
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- Bulgarian Journal of Science & Education Policy, 2011, v. 5, n. 1, p. 115
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- Article
How Did the Tree of Knowledge Get Its Blossom? The Rise of Physical and Theoretical Chemistry, with an Eye on Berlin and Leipzig.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 18, p. 5378, doi. 10.1002/anie.201509260
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- Article
Structural and chemical reactivity insights of a benzimidazolidinone-based N-heterocycle: a multiapproach quantum-chemical study.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11, p. 611, doi. 10.1007/s10593-025-03384-w
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- Article
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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- Article
Zinc Metal-Organic Coordination Polymer with 4,7-di(1,2,4-triazol-1-yl)-2,1,3-Benzothiadiazole and 1,4-Naphthalene Dicarboxylic Acid: Luminescent Properties and Guest–Host Charge Transfer.
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- Journal of Structural Chemistry, 2024, v. 65, n. 12, p. 2567, doi. 10.1134/S0022476624120199
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- Article
Crystal-Chemical Study of two Fluorinated Scandium(III) Complexes.
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- Journal of Structural Chemistry, 2024, v. 65, n. 11, p. 2198, doi. 10.1134/S0022476624110088
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- Article
Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers.
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- Scientific Data, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41597-025-04468-0
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- Article
Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents.
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- Scientific Data, 2025, v. 12, n. 1, p. 1, doi. 10.1038/s41597-024-04361-2
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- Article
Influence of pyridinic nitrogen on tautomeric shifts and charge transport in single molecule keto enol equilibria.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-024-81220-5
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- Article
Unified description of thermal and nonthermal laser-induced ultrafast structural changes in materials.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-83416-1
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- Article
Experimental and DFT studies on the green synthesis of 2-amino-4H-chromenes using a recyclable GOQDs-NS-doped catalyst.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-82347-1
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- Article
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03168-z
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- Article
Tetracyanoethylene Na+/K+ radical anion coordination sites unveiled via electronic and vibrational fingerprints.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03151-8
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- Article
Double resonance spectroscopy reveals structure and dynamics near transition states.
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- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-024-55253-3
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- Article
Combining synchrotron vacuum-ultraviolet photoionization mass spectrometry and gas chromatography–mass spectrometry for isomer-specific mechanistic analysis with application to the benzyl self-reaction.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-53889-9
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- Article
Exploring Mechanism of H<sub>2</sub> Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation: Exploring Mechanism of H<sub>2</sub> Adsorption on Surfaces of Iron Oxides by Density Functional Theory Calculation: J. Zhang, Peng, T. Zhang, and Luo
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- JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2025, v. 77, n. 1, p. 144, doi. 10.1007/s11837-024-06894-8
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- Article
Thermochemical investigation of phenyl and benzyl benzoates as lignin-based models for hydrogen storage.
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- Journal of Thermal Analysis & Calorimetry, 2025, v. 150, n. 1, p. 707, doi. 10.1007/s10973-024-13765-6
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- Article
Combined thermal calorimetry and quantum chemical evaluation of effect of hydrogen peroxide on the thermal decomposition of N-methylmorpholine-N-oxide.
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- Journal of Thermal Analysis & Calorimetry, 2024, v. 149, n. 24, p. 14865, doi. 10.1007/s10973-024-13812-2
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- Article
Theoretical investigation of the mechanism, kinetics and subsequent degradation products of the NO<sub>3</sub> radical initiated oxidation of acrolein.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90856-w
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- Article
How does dopamine convert into norepinephrine? Insights on the key step of the reaction.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06256-w
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- Article
Interaction of CO, CO<sub>2</sub>, CSO, H<sub>2</sub>O, N<sub>2</sub>O, NO, NO<sub>2</sub>, O<sub>2</sub>, ONH, and SO<sub>2</sub> gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3–9).
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06252-0
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- Article
Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study.
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- Journal of Molecular Modeling, 2025, v. 31, n. 1, p. 1, doi. 10.1007/s00894-024-06210-w
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- Article
Computational modeling of the Nb4-CO chemisorption process.
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- Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06215-5
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- Article
Effect of structure and interaction on physicochemical properties of new [Emim][BF<sub>3</sub>X] complex anion ionic liquids studied by quantum chemistry.
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- Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06212-8
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- Article
Pyrazinamide-based Co(II), Ni(II) and Cu(II) complexes: DFT exploration of structure, reactivity properties and in silico ADMET profiles.
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- Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06202-w
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- Article
A computational study of the size effect of SiO<sub>2</sub> spherical nanoparticles in water solvent.
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- Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06195-6
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- Article
The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01469-2
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- Article
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01460-x
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- Article
Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01460-x
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- Article
Electrochemical study and modeling of an innovative pyrazole carboxamide derivative as an inhibitor for carbon steel corrosion in acidic environment.
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- Environmental Science & Pollution Research, 2024, v. 31, n. 57, p. 65661, doi. 10.1007/s11356-024-35620-9
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- Article
Excited state dynamics of azanaphthalenes reveal opportunities for the rational design of photoactive molecules.
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- Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-024-01403-z
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- Article
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory.
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- Journal of Mathematical Chemistry, 2025, v. 63, n. 1, p. 132, doi. 10.1007/s10910-024-01659-9
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- Article
Covalent Doping of g-C<sub>3</sub>N<sub>4</sub> with Carbazole and Benzochalcogenadiazoles: Simulation of Electronic Properties in Alternative Approximations.
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- Theoretical Foundations of Chemical Engineering, 2024, v. 58, n. 3, p. 578, doi. 10.1134/S0040579524600979
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- Article
Rates of Formation of Silaethylene and the Methyl and Silyl Radicals by the Pyrolysis of Methylsilane.
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- Theoretical Foundations of Chemical Engineering, 2024, v. 58, n. 2, p. 308, doi. 10.1134/S0040579524700519
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- Article
Hydrogen Sulfide-Based Double-Gate Single-Electron Transistor for Charge Detection and Switching Applications: Hydrogen Sulfide-Based Double-Gate Single-Electron...: P. Sinha et al.
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- Journal of Electronic Materials, 2025, v. 54, n. 1, p. 792, doi. 10.1007/s11664-024-11583-y
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- Article
The Capacity of the R[OE(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>2</sub> (E = B, Al; R = C<sub>2</sub>H<sub>4</sub>, p-C<sub>6</sub>H<sub>4</sub>, m-C<sub>6</sub>H<sub>4</sub>) Complexes with Pyrazine and 3,3′-Bipyridine Towards Activation of Hydrogen Molecules
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- Russian Journal of General Chemistry, 2024, v. 94, n. 12, p. 3296, doi. 10.1134/S107036322412020X
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- Article
Role of Edge Groups in Defining the Stability of Aromatic Molecules Under Electron Irradiation.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2025, v. 50, n. 1, p. 525, doi. 10.1007/s13369-024-09169-1
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- Article
The role of stereochemistry in combustion processes.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1710
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- Article
Molecular dynamics and finite elements: an approach to couple different worlds.
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- PAMM: Proceedings in Applied Mathematics & Mechanics, 2014, v. 14, n. 1, p. 569, doi. 10.1002/pamm.201410272
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- Article
Applying Hands-on Inquiry Learning in Physical Chemistry Teaching Practice to Improve Teaching Quality.
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- Indian Journal of Pharmaceutical Education & Research, 2023, v. 57, n. 4, p. 1175, doi. 10.5530/ijper.57.4.140
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- Article
HOA (Heaviside Operational Ansatz) revisited: recent remarks on novel exact solution methodologies in wavefunction analysis.
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- Journal of Mathematical Chemistry, 2012, v. 50, n. 7, p. 1931, doi. 10.1007/s10910-012-0012-z
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- Article
赤泥中有价组分梯级分离综合性实验.
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- Experimental Technology & Management, 2022, v. 39, n. 8, p. 167, doi. 10.16791/j.cnki.sjg.2022.08.030
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- Article
On the Scientific Heritage of Mikhail Isaakovich Temkin.
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- Kinetics & Catalysis, 2019, v. 60, n. 4, p. 388, doi. 10.1134/S0023158419040104
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- Article
Molecular Descriptors on Line Graphs of Cactus Chains and Rooted Products Graphs.
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- Journal of Chemistry, 2022, p. 1, doi. 10.1155/2022/2154288
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- Article
The computational molecular technology for complex reaction systems: The Red Moon approach.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 3, p. 1, doi. 10.1002/wcms.1714
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- Article
Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures.
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- WIREs: Computational Molecular Science, 2024, v. 14, n. 1, p. 1, doi. 10.1002/wcms.1696
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- Article
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review.
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- WIREs: Computational Molecular Science, 2023, v. 13, n. 5, p. 1, doi. 10.1002/wcms.1662
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- Article
Time‐dependent density matrix renormalization group method for quantum dynamics in complex systems.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 6, p. 1, doi. 10.1002/wcms.1614
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- Article
The hierarchy of Davydov's Ansätze and its applications.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 4, p. 1, doi. 10.1002/wcms.1589
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- Article