Works matching DE "WATER clusters"
Results: 402
Molecular‐Dynamics Modeling of Nafion Membranes.
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- Macromolecular Symposia, 2022, v. 405, n. 1, p. 1, doi. 10.1002/masy.202100212
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Mesoscale Simulation on the Hydrated Morphologies of SPEEK Membrane.
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- Macromolecular Theory & Simulations, 2021, v. 30, n. 4, p. 1, doi. 10.1002/mats.202100006
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Molecular Dynamics Analysis of Proton Diffusivity in Hydrated Nafion Membranes Contaminated with Ferrous Ions.
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- Macromolecular Theory & Simulations, 2020, v. 29, n. 1, p. N.PAG, doi. 10.1002/mats.201900047
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Clustering‐Triggered Emission Mechanism of Sulfur Ester‐Polyacrylamide Aqueous Solution.
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- Macromolecular Rapid Communications, 2024, v. 45, n. 18, p. 1, doi. 10.1002/marc.202400307
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Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 8, p. 1, doi. 10.1007/s00214-023-03005-9
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Study of the hydrogen evolution properties of cluster Co<sub>n</sub>MoS (n = 1–5) using density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02943-0
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MP2 study of the adsorption of CO<sub>2</sub> onto the water monomer, dimer and trimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 1, p. 1, doi. 10.1007/s00214-022-02942-1
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Effects of multi-atom doping into Pt<sub>13</sub> cluster using Ab initio method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02908-3
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Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02894-6
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02878-6
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X-ray emission spectroscopy: a genetic algorithm to disentangle core–hole-induced dynamics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 12, p. 1, doi. 10.1007/s00214-021-02859-1
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A theoretical study on intermolecular hydrogen bonds of isopropanol-water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-022-02865-x
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Diagonalization-free self-consistent field approach with localized molecular orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 11, p. 1, doi. 10.1007/s00214-021-02850-w
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Preface to the special collection in honor of Fernand Spiegelman.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02826-w
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Electronic excited states of benzene in interaction with water clusters: influence of structure and size: Time dependent density functional theory vs multireference wavefunction approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02764-7
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Benchmark studies on protonated benzene (BZH<sup>+</sup>) and water (W<sub>n</sub>, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 9, p. N.PAG, doi. 10.1007/s00214-020-02660-6
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Mechanism of hydrogen generation on stable Mo-edge of 2H-MoS2 in water from density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 6, p. 1, doi. 10.1007/s00214-020-02614-y
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Catalytic ethylene oxidation by Cu–Au core–shell nanoclusters: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2575-2
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Structures and vertical detachment energies of water cluster anions (H2O)n− with n = 6–11.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2567-2
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Ab initio investigation of cationic water cluster (H<sub>2</sub>O)<sub>13</sub><sup>+</sup> via particle swarm optimization algorithm.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2464-8
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The molecular electrostatic potential analysis of solutes and water clusters: a straightforward tool to predict the geometry of the most stable micro-hydrated complexes of β-propiolactone and formamide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2345-6
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Guanidinium cation-water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 7, p. 1, doi. 10.1007/s00214-018-2293-1
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Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-1998-2
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Competition for water between protein (from Haloferax mediterranei) and cations Na+ and K+: a quantum approach to problem.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1983-9
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Benchmarks of graph invariants for hydrogen-bond networks in water clusters of different topology.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1720-9
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Hydrophobic meddling in small water clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 8, p. 1, doi. 10.1007/s00214-013-1376-2
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Accurate ranking of CH·(HO) clusters with the density functional theory supplemental potential approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 3, p. 1, doi. 10.1007/s00214-012-1324-6
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Br dissociation in water clusters: the catalytic role of water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1313-9
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Improved stability of water clusters (HO): a Monte Carlo search coupled with DFT computations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1163-5
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What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (HO) ( n = 1-10).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 341, doi. 10.1007/s00214-011-0989-6
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Application of resolution of identity approximation of second-order Møller-Plesset perturbation theory to three-body fragment molecular orbital method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 449, doi. 10.1007/s00214-011-1021-x
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Assessing realistic binding energies of some essential interstellar radicals with amorphous solid water: A fully quantum chemical approach.
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- Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 690, p. 1, doi. 10.1051/0004-6361/202451642
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Energy consumption during dewatering process affected by carboxyl on coal surface.
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- Drying Technology, 2016, v. 34, n. 6, p. 645, doi. 10.1080/07373937.2015.1069835
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Classification of groundwater using multivariate statistical methods: a case study from a part of Haryana, northwestern India.
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- Environmental Geochemistry & Health, 2023, v. 45, n. 5, p. 1757, doi. 10.1007/s10653-022-01288-8
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Experimental proof of the existence of water clusters in fullerene-like PrF nanoparticles.
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- JETP Letters, 2012, v. 96, n. 3, p. 181, doi. 10.1134/S0021364012150027
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Consistent transfer of protons in molecular rings of water: Origination of HO and OH ions.
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- Doklady Chemistry, 2016, v. 471, n. 1, p. 307, doi. 10.1134/S0012500816110021
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Identification of the protonation and oxidation states of the oxygen-evolving complex in the low-dose X-ray crystal structure of photosystem II.
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- Frontiers in Plant Science, 2023, v. 14, p. 1, doi. 10.3389/fpls.2023.1029674
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Identification of a common ice nucleus on hydrophilic and hydrophobic close-packed metal surfaces.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41436-x
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INFLUENCE OF TEMPERATURE AND ADDITIVES OF ORGANIC SUBSTANCES ON PHASE TRANSITIONS IN PIG NERVOUS TISSUE.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2024, v. 15, n. 3, p. 411, doi. 10.15407/hftp15.03.411
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COMPOSITE MEDICAL SYSTEMS BASED ON HYDROPHOBIC SILICA AND GELATIN.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2024, v. 15, n. 2, p. 280, doi. 10.15407/hftp15.02.280
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ELECTROCATALYTIC REDUCTION OF WATER CLUSTERS ON BINARY ALLOYS OF MOLYBDENUM WITH IRON SUBGROUP METALS IN AN ALKALINE MEDIUM.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2024, v. 15, n. 1, p. 35, doi. 10.15407/hftp15.01.035
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WATER IN A HYDROPHOBIC ENVIRONMENT AND THE EFFECT OF SOME ORGANIC SUBSTANCES ON IT.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2022, v. 13, n. 4, p. 405, doi. 10.15407/hftp13.04.405
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HYDRATION OF BACTERIAL LECTIN IN NATIVE STATE AND AFTER IMMOBILIZATION ON SURFACE OF HYDROPHOBIC SILICA.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2022, v. 13, n. 1, p. 60, doi. 10.15407/hftp13.01.060
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PECULIARITIES OF ALGINIC ACID HYDRATION IN THE AIR AND IN HYDROPHOBIC ORGANIC ENVIRONMENT.
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2021, v. 12, n. 2, p. 149, doi. 10.15407/hftp12.02.149
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ENCAPSULATION OF CELLULAR SUSPENSIONS OF LACTIC BACTERIA WITH SILICA .
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- Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2021, v. 12, n. 1, p. 58, doi. 10.15407/hftp12.01.058
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Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 6, p. 1, doi. 10.1002/wcms.1615
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Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 6, p. 1, doi. 10.1002/wcms.1611
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Stochastic density functional theory.
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- WIREs: Computational Molecular Science, 2019, v. 9, n. 6, p. N.PAG, doi. 10.1002/wcms.1412
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Wavefunction methods for the accurate characterization of water clusters.
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- WIREs: Computational Molecular Science, 2014, v. 4, n. 3, p. 199, doi. 10.1002/wcms.1168
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Water Innovation Clusters as Solution Stewards.
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- Solutions: For a Sustainable & Desirable Future, 2020, v. 11, n. 2, p. N.PAG
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