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Journal of Mass Spectrometry, ISSN 1076-5174, 10/2018, Volume 53, Issue 10, pp. 934 - 941
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2017, Volume 686, pp. 189 - 194
[Display omitted] •The role of electrostatic interactions on 15N NMR shielding of azines is analyzed.•The 15N NMR shielding of azines are calculated using the... 
Solvation effect | NMR shielding
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2015, Volume 633, pp. 256 - 260
•Theoretical analysis of first s→p transition of Rb and Cs in liquid He.•Combination of Monte Carlo and TD-DFT calculations include thermodynamic... 
CARLO-QUANTUM-MECHANICS | SPECTROSCOPY | IMPLANTATION | SUPERFLUID-HELIUM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAS | CHEMISTRY, PHYSICAL | IONS | BASIS-SETS | ALKALI ATOMS | POTENTIALS | IMPURITIES
Journal Article
Chemical Papers, ISSN 2585-7290, 6/2019, Volume 73, Issue 6, pp. 1519 - 1527
... of thieno[3,4-b]pyrazines: the role of unconventional C–H···N bonds Marcos V. A. Damasceno 1 · Vinícius Manzoni 2 · Lucas Modesto‑Costa 3 · Geanso M. Moura 4 · Jordan... 
Biochemistry, general | Medicinal Chemistry | Biotechnology | Chemistry | Chemistry/Food Science, general | UV–Vis spectra | Materials Science, general | Unconventional hydrogen bond | Industrial Chemistry/Chemical Engineering | Vibrational frequencies | Solvent effects | Pyrazines | Infrared spectroscopy | Solvation | Hydrogen bonds | Chemical synthesis | Vibrational spectra
Journal Article
Physics of Plasmas, ISSN 1070-664X, 03/2015, Volume 22, Issue 3, p. 32902
A detailed investigation of the magnetic dipolar and quadrupolar excitation energies and transition probabilities of helium isoelectronic He, Be2+, C4+, and... 
HYDROGEN | HELIUM-LIKE IONS | STATES | EXCITATION | PHYSICS, FLUIDS & PLASMAS | SEMICONDUCTORS | PLASMAS | ENERGIES | SCATTERING | PROBABILITIES | EXCITED STATES | ELECTRONS | BERYLLIUM IONS | ENERGY-LEVEL TRANSITIONS | VARIATIONAL METHODS | HARTREE-FOCK METHOD | 70 PLASMA PHYSICS AND FUSION TECHNOLOGY | PLASMA | OXYGEN IONS | QUADRUPOLES | CONFINEMENT | ATOMS | CARBON IONS | TIME DEPENDENCE | COULOMB FIELD | HELIUM
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 04/2012, Volume 533, pp. 25 - 29
[Display omitted] ► Inclusion of explicit liquid environment on the atomic spectra in liquid helium. ► An accurate description of the line shifts and line... 
MONTE-CARLO | CARLO-QUANTUM-MECHANICS | SPECTROSCOPY | IMPLANTATION | SUPERFLUID-HELIUM | CONFIGURATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | IONS | IMPURITIES | EXCITED-STATES
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 18, p. 184905
... for organic photovoltaics in comparison with prototypical P3HT Lucas Modesto-Costa, 1 Itamar Borges, Jr., 1,2,a) Ad ´ elia J. A. Aquino, 3,4,5 and Hans Lischka 3,4,5,a) 1... 
SYSTEM | STATES | SOLAR-CELLS | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | CHARGE-TRANSFER | Solar cells | Fluorine | Buckminsterfullerene | Oligomers | Time dependence | Organic chemistry | Electronic structure | Photovoltaic cells | Fullerenes | Heterojunctions | Density functional theory | Polymers | Charge transfer | Electrons
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2015, Volume 36, Issue 30, pp. 2260 - 2269
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2016, Volume 120, Issue 38, pp. 21818 - 21826
Structural and electronic properties of the ground and lowest excited states of the electron-donor conjugated copolymer poly­(thieno­[3,4-b]­thiophene... 
SOLAR-CELLS | APPROXIMATION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHARGE-TRANSFER STATES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SIMULATION | OLIGOMERS | ATOMS LI | PPV | DYNAMICS | SPECTRA | GAUSSIAN-BASIS SETS
Journal Article
Physics of Plasmas, ISSN 1070-664X, 05/2016, Volume 23, Issue 5, p. 53305
... Lucas Modesto-Costa, 2 and Prasanta K. Mukherjee 1 1 Department of Physics, Ramakrishna Mission Vivekananda University, P.O.-Belur Math, Howrah, West Bengal 711202... 
SODIUM ISOELECTRONIC SEQUENCE | HYDROGEN | PLASMA | QUADRUPOLE OSCILLATOR-STRENGTHS | PHYSICS, FLUIDS & PLASMAS | STATE ENERGIES | RYDBERG STATES | HELIUM
Journal Article
Optical Materials, ISSN 0925-3467, 08/2019, Volume 94, pp. 152 - 159
A challenge in Photonics and Optoelectronics is to take advantage of specific environmental forces to enhance the nonlinear optical response of π-organic... 
UV-visible spectra | Solute polarization | First hyperpolarizability | Solvent effects | POLARIZABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | QUADRUPOLE | 1ST HYPERPOLARIZABILITY | POTENTIALS | MOLECULES | DENSITY | NONLINEAR-OPTICAL PROPERTIES | OPTIMIZATION | OPTICS | SCATTERING
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 5/2016, Volume 135, Issue 5, pp. 1 - 7
... of acrolein in explicit water environment Carlos Bistafa 1 · Lucas Modesto‑Costa 1,2 · Sylvio Canuto 1 Received: 4 February 2016 / Accepted: 31 March 2016 / Published... 
Theoretical and Computational Chemistry | Acrolein | Chemistry | Physical Chemistry | Atomic/Molecular Structure and Spectra | Electronic transitions | QM/MM | Inorganic Chemistry | CBS extrapolation | Organic Chemistry | Solvent effects
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2017, Volume 686, p. 189
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.cplett.2017.08.031 
Analysis | Nuclear magnetic resonance
Journal Article