Works matching DE "MOLECULAR force constants"
Results: 826
Modeling and real-time compliance control of robotic automatic polishing for turbine blades.
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- International Journal of Advanced Manufacturing Technology, 2025, v. 137, n. 1, p. 151, doi. 10.1007/s00170-025-15180-z
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Mechanism of OH*-Modified 4H-SiC Surface with Scratches Based on ReaxFF MD Simulation.
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- Micromachines, 2025, v. 16, n. 2, p. 184, doi. 10.3390/mi16020184
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Two‐Positron‐bonded Dihalides: Ps<sub>2</sub>XY (X, Y=F, Cl, Br).
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- Chemistry - A European Journal, 2024, v. 30, n. 70, p. 1, doi. 10.1002/chem.202402618
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Valence Delocalization and Metal–Metal Bonding in Carbon‐Bridged Mixed‐Valence Iron Complexes**.
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- Chemistry - A European Journal, 2023, v. 29, n. 63, p. 1, doi. 10.1002/chem.202301962
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Red Shift in Optical Excitations on Layered Copper Perovskites under Pressure: Role of the Orthorhombic Instability.
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- Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202202933
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Frontispiz: Dynamic Monkey Bar Mechanism of Superionic Li‐ion Transport in LiTaCl<sub>6</sub>.
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- Angewandte Chemie, 2024, v. 136, n. 12, p. 1, doi. 10.1002/ange.202315628
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Titelbild: Hygroscopic Solutes Enable Non‐van der Waals Electrolytes for Fire‐Tolerant Dual‐Air Batteries (Angew. Chem. 12/2024).
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- Angewandte Chemie, 2024, v. 136, n. 12, p. 1, doi. 10.1002/ange.202403548
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Highs and Lows of Bond Lengths: Is There Any Limit?
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- Angewandte Chemie, 2021, v. 133, n. 31, p. 17165, doi. 10.1002/ange.202102967
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Flexible C−C Bonds: Reversible Expansion, Contraction, Formation, and Scission of Extremely Elongated Single Bonds.
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- Angewandte Chemie, 2020, v. 132, n. 49, p. 22436, doi. 10.1002/ange.202010615
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Asymptotic Finite-Time Ruin Probabilities for a Bidimensional Delay-Claim Risk Model with Subexponential Claims.
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- Methodology & Computing in Applied Probability, 2022, v. 24, n. 4, p. 2265, doi. 10.1007/s11009-021-09921-2
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Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl<sub>2</sub>–NaCl and ZrF<sub>4</sub>–LiF.
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- Journal of Raman Spectroscopy, 2024, v. 55, n. 7, p. 819, doi. 10.1002/jrs.6670
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Vibrational study to analyze the A‐site cation disordering in four‐layered Aurivillius oxides ABi<sub>4</sub>Ti<sub>4</sub>O<sub>15</sub> (ACa, Sr, Ba).
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- Journal of Raman Spectroscopy, 2024, v. 55, n. 6, p. 717, doi. 10.1002/jrs.6664
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Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr<sub>3</sub>B<sub>2</sub>O<sub>7</sub> (B = Zr, Mo, Sn, Hf) compounds.
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- Journal of Raman Spectroscopy, 2023, v. 54, n. 8, p. 847, doi. 10.1002/jrs.6561
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Structural studies of ligand stabilized Ni/Ga clusters by means of vibrational spectroscopy and theoretical calculations.
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- Journal of Raman Spectroscopy, 2021, v. 52, n. 12, p. 2317, doi. 10.1002/jrs.6199
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Strain engineering of the lattice vibration modes in monolayer black phosphorus.
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- Journal of Raman Spectroscopy, 2020, v. 51, n. 2, p. 213, doi. 10.1002/jrs.5766
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Calculation of the optical phonons in ordered Ba<sub>2</sub>MgWO<sub>6</sub> perovskite using short‐range force field model.
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- Journal of Raman Spectroscopy, 2018, v. 49, n. 11, p. 1822, doi. 10.1002/jrs.5460
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Rigid‐layer Raman‐active modes in N‐layer transition metal dichalcogenides: interlayer force constants and hyperspectral Raman imaging.
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- Journal of Raman Spectroscopy, 2018, v. 49, n. 1, p. 91, doi. 10.1002/jrs.5236
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Lipid Converter, A Framework for Lipid Manipulations in Molecular Dynamics Simulations.
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- Journal of Membrane Biology, 2014, v. 247, n. 11, p. 1137, doi. 10.1007/s00232-014-9705-5
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Influence of Arctic sea-ice loss on the Greenland ice sheet climate.
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- Climate Dynamics, 2022, v. 58, n. 1/2, p. 179, doi. 10.1007/s00382-021-05897-4
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Numerical simulations of the failure process of anaclinal slope physical model and control mechanism of negative Poisson's ratio cable.
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- Bulletin of Engineering Geology & the Environment, 2021, v. 80, n. 4, p. 3365, doi. 10.1007/s10064-021-02148-y
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Enhanced Diffusion in a Model of Molecular Motors with Potential Switching.
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- Fluctuation & Noise Letters, 2019, v. 18, n. 2, p. N.PAG, doi. 10.1142/S0219477519400054
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Relativistic linear oscillator under the action of a constant external force. Transition amplitudes and the Green's function.
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- Theoretical & Mathematical Physics, 2023, v. 214, n. 1, p. 72, doi. 10.1134/S004057792301004X
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Relativistic linear oscillator under the action of a constant external force. Wave functions and dynamical symmetry group.
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- Theoretical & Mathematical Physics, 2021, v. 208, n. 3, p. 1265, doi. 10.1134/S0040577921090087
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New Reactive Force Field for the Molecular Dynamics Simulation of Borate Systems.
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- Journal of Structural Chemistry, 2025, v. 66, n. 1, p. 165, doi. 10.1134/S0022476625010159
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SIMPLE METHOD TO MODIFY FORCE FIELDS FOR THE MOLECULAR DYNAMICS SIMULATION OF AQUEOUS ALCOHOL SOLUTIONS.
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- Journal of Structural Chemistry, 2022, v. 63, n. 11, p. 1802, doi. 10.1134/S0022476622110105
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FTIR SPECTRAL STUDIES OF THE BINARY SOLUTIONS OF ACETONE WITH XYLENE ISOMERS.
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- Journal of Structural Chemistry, 2021, v. 62, n. 12, p. 1907, doi. 10.1134/S0022476621120106
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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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To evaluation of the state of the own macroscopic force field of liquids.
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- Journal of Structural Chemistry, 2017, v. 58, n. 4, p. 712, doi. 10.1134/S0022476617040102
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Vibrational analysis, conformational stability, force constants, internal rotation barriers, MP2=full and DFT calculations of 1,3-dimethyluracil tautomers.
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- Journal of Structural Chemistry, 2016, v. 57, n. 1, p. 76, doi. 10.1134/S0022476616010091
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Multiscale modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future.
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- Discover Nano, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s11671-024-04020-w
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Study on Startup Process of Carbon Dioxide with Impurities Lubricating Dry Gas Seal.
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- Lubrication Engineering (0254-0150), 2022, v. 47, n. 3, p. 1, doi. 10.3969/j.issn.0254-0150.2022.03.001
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Probing the interfacial coupling in ternary van der Waals heterostructures.
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- NPJ 2D Materials & Applications, 2022, v. 6, n. 1, p. 1, doi. 10.1038/s41699-022-00362-0
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Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2).
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- Communications Chemistry, 2020, v. 3, n. 1, p. 1, doi. 10.1038/s42004-020-0291-4
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Phase field modeling with large driving forces.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01118-0
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Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent.
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- NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01100-w
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- Article
CAPILLARY REFILL TIME MEASUREMENT DEVICE.
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- Mugla Journal of Science & Technology, 2022, v. 8, n. 1, p. 81, doi. 10.22531/muglajsci.379126
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EVALUATION OF SIZE AND BOUNDARY EFFECTS IN SIMPLE SHEAR TESTS WITH DISTINCT ELEMENT MODELING.
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- Journal of GeoEngineering, 2016, v. 11, n. 3, p. 133, doi. 10.6310/jog.2016.11(3).3
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Dispersion of Flexural Modes in Graphene.
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- Journal of Experimental & Theoretical Physics, 2021, v. 133, n. 4, p. 461, doi. 10.1134/S1063776121100022
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QM40, Realistic Quantum Mechanical Dataset for Machine Learning in Molecular Science.
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- Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-04206-y
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Quantum Topological Atomic Properties of 44K molecules.
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- Scientific Data, 2024, v. 11, n. 1, p. 1, doi. 10.1038/s41597-024-03723-0
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COASY variant as a new genetic cause of riboflavin-responsive lipid storage myopathy.
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- Cell Discovery, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41421-023-00641-0
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- Article
OPTIMAL LOCATION OF SHEAR WALL IN G+6 BUILDING AT THE OUTER PERIPHERY ENVIRONMENT USING PUSHOVER ANALYSIS.
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- Journal of the Balkan Tribological Association, 2023, v. 29, n. 3, p. 400
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Static and dynamic quantum mechanical methods for exact interpretation of Infrared Multiple Photon Dissociation Spectra: current state and development perspectives.
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- Macedonian Pharmaceutical Bulletin / Makedonsko Farmacevtski Bilten, 2022, v. 68, p. 33, doi. 10.33320/maced.pharm.bull.2022.68.03.012
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Finite-Time Ruin Probabilities of Bidimensional Risk Models with Correlated Brownian Motions.
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- Mathematics (2227-7390), 2023, v. 11, n. 12, p. 2767, doi. 10.3390/math11122767
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New Closed-Form Solution for Quadratic Damped and Forced Nonlinear Oscillator with Position-Dependent Mass: Application in Grafted Skin Modeling.
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- Mathematics (2227-7390), 2022, v. 10, n. 15, p. 2706, doi. 10.3390/math10152706
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INVISCID LIMIT OF LINEARLY DAMPED AND FORCED NONLINEAR SCHRÖDINGER EQUATIONS.
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- Electronic Journal of Differential Equations, 2020, n. 63-73, p. 1
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A study on the reaction mechanism of microwave pyrolysis of oily sludge by products analysis and ReaxFF MD simulation.
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- Environmental Technology, 2022, v. 43, n. 13, p. 2002, doi. 10.1080/09593330.2020.1864479
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Modeling the movement of Oecophylla smargandina on short-length scales in an unfamiliar environment.
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- Movement Ecology, 2023, v. 11, n. 1, p. 1, doi. 10.1186/s40462-023-00426-w
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On the choice of the time step and the probability of collision in numerical statistical modeling of particle transfer with an acceleration by an external force field.
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- Doklady Mathematics, 2014, v. 90, n. 2, p. 642, doi. 10.1134/S1064562414060143
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Effect of the arc-surfaced dampers on the collapse probability induced by pulse-like earthquakes.
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- European Journal of Environmental & Civil Engineering, 2022, v. 26, n. 12, p. 5653, doi. 10.1080/19648189.2021.1915880
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- Article