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Proton Transfer in the Complex H<sub>3</sub>N⋅⋅⋅HCl Catalyzed by Encapsulation into a C<sub>60</sub> Cage.
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- ChemPhysChem, 2009, v. 10, n. 7, p. 1112, doi. 10.1002/cphc.200800721
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- Article
Calculations of the Rate Constants for the Hydrogen Abstraction Reactions C<sub>2</sub>H<sub>3</sub>+CH<sub>4</sub>→C<sub>2</sub>H<sub>4</sub>+CH<sub>3</sub> and C<sub>2</sub>H<sub>3</sub>+C<sub>2</sub>H<sub>6</sub>→C<sub>2</sub>H<sub>4</sub>+C<sub>2</sub>H<sub>5</sub>
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- ChemPhysChem, 2002, v. 3, n. 7, p. 625, doi. 10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A
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- Article
Molecular Engineering in Perovskite Solar Cells: A Computational Study on 2‐Mercaptopyridine Derivatives as Surface Passivators against Water.
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- Advanced Materials Interfaces, 2022, v. 9, n. 6, p. 1, doi. 10.1002/admi.202101881
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- Article
Structure and Stability of Interstellar Molecule C<sub>3</sub>S.
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- Chinese Journal of Chemistry, 2002, v. 20, n. 12, p. 1487, doi. 10.1002/cjoc.20020201206
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- Article
Structures and Stability of HNS<sub>2</sub> Isomers.
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- Chinese Journal of Chemistry, 2002, v. 20, n. 8, p. 760, doi. 10.1002/cjoc.20020200810
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- Article
Incorporation of a Boron–Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells.
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- Molecules, 2023, v. 28, n. 2, p. 811, doi. 10.3390/molecules28020811
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Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms.
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- Journal of Physical Organic Chemistry, 2017, v. 30, n. 12, p. n/a, doi. 10.1002/poc.3699
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- Article
Polymer Structures and Glass Transition: A Molecular Dynamics Simulation Study.
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- Macromolecular Theory & Simulations, 2001, v. 10, n. 6, p. 624, doi. 10.1002/1521-3919(20010701)10:6<624::AID-MATS624>3.0.CO;2-K
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- Article
Molecular dynamics simulation of polystyrene- block-poly(methyl methacrylate).
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- Macromolecular Theory & Simulations, 1998, v. 7, n. 6, p. 619, doi. 10.1002/(SICI)1521-3919(19981101)7:6<619::AID-MATS619>3.0.CO;2-V
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- Article
The sol fraction and conversions in A<sub> a</sub>B<sub> b</sub> type polymerisation.
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- Macromolecular Theory & Simulations, 1995, v. 4, n. 6, p. 1055, doi. 10.1002/mats.1995.040040604
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- Article
Intrinsic symmetry of the A<sub> A</sub>B<sub> b</sub>-type distribution.
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- Macromolecular Theory & Simulations, 1994, v. 3, n. 3, p. 601, doi. 10.1002/mats.1994.040030307
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- Article
On the sol fraction of A<sub> a</sub><sub>1</sub> B<sub> b</sub><sub>1</sub>−A<sub> a</sub><sub>2</sub> B<sub> b</sub><sub>2</sub> copolymerisations.
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- Macromolecular Theory & Simulations, 1993, v. 2, n. 3, p. 371, doi. 10.1002/mats.1993.040020307
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- Article
The kth radius of gyration for a polycondensation reaction with identical structural units A<sub> a</sub>B<sub> b</sub>.
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- Macromolecular Theory & Simulations, 1992, v. 1, n. 2, p. 91, doi. 10.1002/mats.1992.040010204
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- Article
SiCNN-A New Stable Isomer with Si≡C Triple Bonding.
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- Chemistry - A European Journal, 2001, v. 7, n. 7, p. 1539, doi. 10.1002/1521-3765(20010401)7:7<1539::AID-CHEM1539>3.0.CO;2-4
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- Article
Cover Feature: <italic>N</italic>‐Annulated Perylene‐Based Hole Transporters for Perovskite Solar Cells: The Significant Influence of Lateral Substituents (ChemSusChem 4/2018).
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- ChemSusChem, 2018, v. 11, n. 4, p. 640, doi. 10.1002/cssc.201800255
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- Article
<italic>N</italic>‐Annulated Perylene‐Based Hole Transporters for Perovskite Solar Cells: The Significant Influence of Lateral Substituents.
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- ChemSusChem, 2018, v. 11, n. 4, p. 672, doi. 10.1002/cssc.201702379
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- Article
Theoretical study on the influence of ancillary ligand on the spectroscopic properties and electronic structures of phosphorescent Pt(II) complexes.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 6, p. 1142, doi. 10.1002/qua.22185
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Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent Ir(III) complexes.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1167, doi. 10.1002/qua.21907
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DFT investigation of the mechanism of CH<sub>2</sub>CO + O(<sup>3</sup>P) reaction.
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- International Journal of Quantum Chemistry, 2005, v. 105, n. 5, p. 527, doi. 10.1002/qua.20725
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- Article
Designing Hole Transport Materials with High Hole Mobility and Outstanding Interface Properties for Perovskite Solar Cells.
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- ChemPhysChem, 2020, v. 21, n. 16, p. 1866, doi. 10.1002/cphc.202000209
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- Article
Effect of Water on the Structure and Stability of Hydrogen-Bonded Oxalic Acid Dimer.
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- ChemPhysChem, 2017, v. 18, n. 23, p. 3375, doi. 10.1002/cphc.201700950
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- Article
A Promising Candidate with D-A-A-A Architecture as an Efficient Sensitizer for Dye-Sensitized Solar Cells.
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- ChemPhysChem, 2015, v. 16, n. 3, p. 601, doi. 10.1002/cphc.201402745
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- Article
Iodinated Al<sup>III</sup>-Based Phthalocyanines are Promising Sensitizers for Dye-Sensitized Solar Cells; A Theoretical Comparison Between Zn<sup>II</sup>, Mg<sup>II</sup>, and Al<sup>III</sup>-Based Phthalocyanine Sensitizers.
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- ChemPhysChem, 2014, v. 15, n. 3, p. 458, doi. 10.1002/cphc.201300969
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Adsorption of Water on an MgSO<sub>4</sub>(100) Surface: A First-Principles Investigation.
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- ChemPhysChem, 2013, v. 14, n. 9, p. 1969, doi. 10.1002/cphc.201300077
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- Article
The combined impacts of fiscal and credit policies on green firm's investment opportunity: Evidences from Chinese firm‐level analysis.
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- Managerial & Decision Economics, 2021, v. 42, n. 7, p. 1822, doi. 10.1002/mde.3347
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- Article
Potential‐Energy Surface and Dynamics Simulation of THBDBA: An Annulated Tetraphenylethene Derivative Combining Aggregation‐Induced Emission and Switch Behavior.
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- ChemPhotoChem, 2019, v. 3, n. 9, p. 814, doi. 10.1002/cptc.201900112
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- Article
PHASE SEPARATION IN BIMODAL MOLECULAR WEIGHT HIGH DENSITY POLYETHYLENE WITH DIFFERING BRANCH CONTENTS BY MOLECULAR DYNAMICS AND MESODYN SIMULATION.
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- Chinese Journal of Polymer Science (World Scientific Publishing Company), 2009, v. 27, n. 4, p. 493, doi. 10.1142/S0256767909004163
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- Article
Cover Feature: A peri‐Xanthenoxanthene Centered Columnar‐Stacking Organic Semiconductor for Efficient, Photothermally Stable Perovskite Solar Cells (Chem. Eur. J. 4/2019).
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- Chemistry - A European Journal, 2019, v. 25, n. 4, p. 893, doi. 10.1002/chem.201806284
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- Article
A peri‐Xanthenoxanthene Centered Columnar‐Stacking Organic Semiconductor for Efficient, Photothermally Stable Perovskite Solar Cells.
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- Chemistry - A European Journal, 2019, v. 25, n. 4, p. 945, doi. 10.1002/chem.201806015
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- Article
Effect of Nitrogen-Doping on Detonation and Stability Properties of CL-20 Derivatives from a Theoretical Viewpoint.
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- Propellants, Explosives, Pyrotechnics, 2017, v. 42, n. 9, p. 1044, doi. 10.1002/prep.201700056
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- Article
Direct ab initio dynamics calculations of the rate constants for the reaction of CHF<sub>2</sub>CF<sub>2</sub>OCH<sub>3</sub> with Cl.
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- International Journal of Chemical Kinetics, 2007, v. 39, n. 4, p. 221, doi. 10.1002/kin.20230
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Dual-level direct dynamics study on the reactions of SH (SD) with F<sub>2</sub>.
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- International Journal of Chemical Kinetics, 2005, v. 37, n. 11, p. 710, doi. 10.1002/kin.20124
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- Article
Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms.
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- Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3360-6
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Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 11, p. 4753, doi. 10.1007/s00894-013-1975-9
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Theoretical study and rate constant calculations for the reactions of SiHX with CF and CH radicals (X = F, Cl).
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1515, doi. 10.1007/s00894-012-1704-9
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- Article
The influence of tether number and location on the self-assembly of polymer-tethered nanorods.
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- Journal of Molecular Modeling, 2011, v. 17, n. 11, p. 3005, doi. 10.1007/s00894-011-0985-8
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The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase.
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- Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 645, doi. 10.1007/s00894-009-0592-0
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- Article
Substituent effects on the properties related to detonation performance and stability for pentaprismane derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1885-x
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- Article
Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1437-6
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- Article
New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1204-0
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- Article
Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH)SO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1103-4
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- Article
Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 115, doi. 10.1007/s00214-011-0998-5
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Theoretical studies and rate constants calculation for the reactions of acetone with fluorine and bromine atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 3, p. 317, doi. 10.1007/s00214-010-0848-x
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- Article
Influence of Sn/Ge Cation Exchange on Vacancy‐Ordered Double Perovskite Cs<sub>2</sub>Sn<sub>(1−x)</sub>Ge<sub>x</sub>I<sub>6</sub>: A First‐Principles Theoretical Study.
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- Physica Status Solidi (B), 2019, v. 256, n. 3, p. N.PAG, doi. 10.1002/pssb.201800427
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- Article
Theoretical study and rate constants calculation for the reactions X + CF<sub>3</sub>CH<sub>2</sub>OCF<sub>3</sub> (X = F, Cl, Br).
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- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 685, doi. 10.1002/jcc.22897
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- Article
Theoretical study on the reaction CX<sub>3</sub> + SiH(CH<sub>3</sub>)<sub>3</sub> (X = H, F).
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- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 203, doi. 10.1002/jcc.21964
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- Article
Theoretical study for the reaction of CH<sub>3</sub>OCl with Cl atom.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 642, doi. 10.1002/jcc.20202
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- Article
Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl<sub>2</sub>, Br<sub>2</sub>, and BrCl.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 184, doi. 10.1002/jcc.20159
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- Article
Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1888, doi. 10.1002/jcc.20121
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- Article
Theoretical study on the mechanism of the <sup>1</sup>CHCl + NO<sub>2</sub> reactions.
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- Journal of Computational Chemistry, 2004, v. 25, n. 9, p. 1184, doi. 10.1002/jcc.20043
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- Article