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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
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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- Article
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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- Article
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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- Article
Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 4, p. 721, doi. 10.1007/s00894-010-0774-9
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Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 515, doi. 10.1007/s00894-010-0746-0
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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
Homology modeling of a novel epoxide hydrolase (EH) from Aspergillus niger SQ-6: structure-activity relationship in expoxides inhibiting EH activity.
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- Journal of Molecular Modeling, 2009, v. 15, n. 9, p. 1125, doi. 10.1007/s00894-009-0466-5
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Understanding structural/functional properties of amidase from Rhodococcus erythropolis by computational approaches.
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- Journal of Molecular Modeling, 2009, v. 15, n. 5, p. 481
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- Article
The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies.
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- Journal of Molecular Modeling, 2008, v. 14, n. 7, p. 559, doi. 10.1007/s00894-008-0310-3
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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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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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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
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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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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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
Ab initio Mechanism Study on the Reaction of Chlorine Atom with Formic Acid.
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- Chinese Journal of Chemistry, 2003, v. 21, n. 3, p. 244, doi. 10.1002/cjoc.20030210307
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Theoretical Study on the Structures and Stability of Isomers and Complex of [Si, C, O, O] System.
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- Chinese Journal of Chemistry, 2003, v. 21, n. 2, p. 121, doi. 10.1002/cjoc.20030210207
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- Article
The Structures and Stability of HNOS Isomers.
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- Chinese Journal of Chemistry, 2003, v. 21, n. 1, p. 30, doi. 10.1002/cjoc.20030210109
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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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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
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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Theoretical study on Al<sub>n</sub>O<sub>2</sub> (n = 1–10) clusters and O<sub>2</sub> adsorption on the Al(111) surface.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 9, p. 1915, doi. 10.1002/qua.21328
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- Article
Insect resistance conferred by 283-kDa Photorhabdus luminescens protein TcdA in Arabidopsis thaliana.
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- Nature Biotechnology, 2003, v. 21, n. 10, p. 1222, doi. 10.1038/nbt866
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Development and application of compression band for Endoscopic Trans-axillary Thyroid Surgery.
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- Journal of Nursing (China), 2023, v. 30, n. 18, p. 75, doi. 10.16460/j.issn1008-9969.2023.18.075
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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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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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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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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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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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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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Theoretical studies of the reactions of Cl atoms with CFCHOCHF ( n = 1, 2, 3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 551, doi. 10.1007/s00214-010-0746-2
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Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 1/2, p. 75, doi. 10.1007/s00214-009-0664-3
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- Article
Theoretical studies on the reactions OH + CH<sub>3</sub>COCCl<sub>2</sub> X ( X = F, Cl, Br).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 1/2, p. 107, doi. 10.1007/s00214-008-0490-z
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- Article
End-substitution effect on the geometry and electronic structure of oligoheterocyclics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 3/4, p. 109, doi. 10.1007/s00214-008-0454-3
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Theoretical studies on the reactions of acetone with chlorine atom and methyl radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 5/6, p. 445, doi. 10.1007/s00214-007-0402-7
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Theoretical studies on the reactions of hydroxyl radicals with trimethylsilane and tetramethylsilane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 4, p. 319, doi. 10.1007/s00214-007-0387-2
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On the kinetic mechanism of reactions of hydroxyl radical with CHF<sub>2</sub>CH<sub>3 − n </sub>F<sub> n </sub> (n = 1–3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 315, doi. 10.1007/s00214-007-0260-3
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Radical–molecule reaction CH<sub>2</sub>Cl + NO<sub>2</sub>: a mechanistic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 579, doi. 10.1007/s00214-006-0244-8
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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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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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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