Found: 26
Select item for more details and to access through your institution.
The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03075-9
- By:
- Publication type:
- Article
The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide.
- Published in:
- Chemistry - A European Journal, 2023, v. 29, n. 67, p. 1, doi. 10.1002/chem.202302449
- By:
- Publication type:
- Article
Empirical electronic polarizabilities for use in refractive index measurements at 589.3 nm: Hydroxyl polarizabilities.
- Published in:
- American Mineralogist, 2023, v. 108, n. 8, p. 1538, doi. 10.2138/am-2022-8717
- By:
- Publication type:
- Article
QCMS² as a new method for providing insight into peptide fragmentation: The influence of the side-chain and inter-sidechain interactions.
- Published in:
- Journal of Mass Spectrometry, 2020, v. 55, n. 7, p. 1, doi. 10.1002/jms.4446
- By:
- Publication type:
- Article
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets †.
- Published in:
- Molecules, 2020, v. 25, n. 5, p. 1218, doi. 10.3390/molecules25051218
- By:
- Publication type:
- Article
Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment
- Published in:
- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4105-5
- By:
- Publication type:
- Article
Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 24, p. 1831, doi. 10.1002/jcc.24003
- By:
- Publication type:
- Article
Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1883, doi. 10.1002/jcc.23698
- By:
- Publication type:
- Article
Vibrational Spectroscopic Study of (E)-4-(Benzylideneamino)-N-Carbamimidoyl Benzenesulfonamide.
- Published in:
- ISRN Analytical Chemistry, 2012, v. 2012, p. 1, doi. 10.5402/2012/397026
- By:
- Publication type:
- Article
Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate.
- Published in:
- Journal of Raman Spectroscopy, 2010, v. 41, n. 6, p. 707, doi. 10.1002/jrs.2492
- By:
- Publication type:
- Article
FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate.
- Published in:
- Journal of Raman Spectroscopy, 2009, v. 40, n. 12, p. 2176, doi. 10.1002/jrs.2393
- By:
- Publication type:
- Article
Self-doping PPV oligomers – electrochemistry and structure of the self-doped systems.
- Published in:
- Journal of Physical Organic Chemistry, 2009, v. 22, n. 10, p. 925, doi. 10.1002/poc.1542
- By:
- Publication type:
- Article
FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate.
- Published in:
- Journal of Raman Spectroscopy, 2009, v. 40, n. 9, p. 1211, doi. 10.1002/jrs.2265
- By:
- Publication type:
- Article
FT-IR and FT-Raman spectra and ab initio calculations of 3-{[(2-hydroxyphenyl) methylene]amino}-2-phenylquinazolin-4(3H)-one.
- Published in:
- Journal of Raman Spectroscopy, 2009, v. 40, n. 9, p. 1262, doi. 10.1002/jrs.2276
- By:
- Publication type:
- Article
FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one.
- Published in:
- Journal of Raman Spectroscopy, 2009, v. 40, n. 5, p. 527, doi. 10.1002/jrs.2159
- By:
- Publication type:
- Article
Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/( −) electrospray ionization mass spectrometry.
- Published in:
- Journal of Mass Spectrometry, 2008, v. 43, n. 3, p. 371, doi. 10.1002/jms.1329
- By:
- Publication type:
- Article
Insight Into the Intermolecular Factors Responsible for the Z,Z Configuration of Ar–X–N=S=N–X–Ar (X = S, Se) Derivatives in the Solid StateDedicated to Prof. Dr. Dr. h. c. Rüdiger Mews on the occasion of his 65th birthday
- Published in:
- European Journal of Inorganic Chemistry, 2007, v. 2007, n. 14, p. 1958
- By:
- Publication type:
- Article
From anisole to 1,2,4,5-tetramethoxybenzene: Theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring.
- Published in:
- International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 670, doi. 10.1002/qua.21183
- By:
- Publication type:
- Article
Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 6, p. 1294, doi. 10.1002/cphc.200500606
- By:
- Publication type:
- Article
On the Usefulness of Bond Orders and Overlap Populations to Chalcogen–Nitrogen Systems.
- Published in:
- European Journal of Inorganic Chemistry, 2006, v. 2006, n. 1, p. 69
- By:
- Publication type:
- Article
Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 105, n. 3, p. 292, doi. 10.1002/qua.20724
- By:
- Publication type:
- Article
Does a Stabilising Interaction Favouring the Z,Z Configuration of —S-N=S=N-S— Systems Exist?
- Published in:
- Chemistry - A European Journal, 2005, v. 11, n. 15, p. 4544, doi. 10.1002/chem.200500130
- By:
- Publication type:
- Article
Causes of Nonplanarity in Fluorinated 1,3?4d2,2,4-Benzodithiadiazines: Gas-Phase Electron Diffraction, Ab initio and DFT Structures.
- Published in:
- European Journal of Inorganic Chemistry, 2005, v. 2005, n. 3, p. 572
- By:
- Publication type:
- Article
Solids modeled by ab initio crystal field methods, part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonate.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2065, doi. 10.1002/jcc.20132
- By:
- Publication type:
- Article
Roesky’s Ketone: Structure, Aromaticity and Reactivity.
- Published in:
- European Journal of Inorganic Chemistry, 2004, v. 2004, n. 19, p. 3798
- By:
- Publication type:
- Article
The chemical properties of 1-substituted 4-oxopyrimidinium cations.
- Published in:
- Journal of Heterocyclic Chemistry, 1997, v. 34, n. 1, p. 161, doi. 10.1002/jhet.5570340126
- By:
- Publication type:
- Article