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48 results on '"Aquino, Adelia J. A."'

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1. Structure and Electronic States of a Graphene Double Vacancy with an Embedded Si Dopant

2. pi-pi Stacking between Polyaromatic Hydrocarbon Sheets beyond Dispersion Interactions

3. The Electronic States of a Double Carbon Vacancy Defect in Pyrene: A Model Study for Graphene

9. Fluorescence and Phosphorescence of Flavylium Cation Analogues of Anthocyanins

13. Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study

15. Solvent effects on hydrogen bonds- a theoretical study

19. Quantum Chemical Investigation of the Intramolecular Copigmentation Complex of an Acylated Anthocyanin

20. Structures and binding energies for complexations of different spin states of Ni+ and Ni2+ to aromatic molecules

24. Photodynamics of azomethane: a nonadiabatic surface-hopping study

26. Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces

27. Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation

30. Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations

37. ElectronicStructure and Vibrational Mode Study ofNafion Membrane Interfacial Water Interactions.

39. UV Absorption Spectrumof Alternating DNA Duplexes.Analysis of Excitonic and Charge Transfer Interactions.

40. Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

41. A theoretical study of carbon-based functionalized materials

42. Chemical dynamics simulation of ion-molecule interactions and reactions

43. A quantum dynamical study of the rotation of the Dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex

44. New developments and applications of direct dynamics simulations for gas phase reactions

45. Theoretical investigation of hydrogen bonding and ion pair formation in Nafion membrane models

46. Proton-induced surface charging and dissolution of pyrolusite (β-MnO2) in NaCl media at 25°C

47. Theoretical Study of O-CH 3 Bond Dissociation Enthalpy in Anisole Systems.

48. A General New Method for Calculating the Molecular Nonpolar Surface for Analysis of LC-MS Data.

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