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Start Over You searched for: Topic molecules Remove constraint Topic: molecules Journal molecular physics Remove constraint Journal: molecular physics Publisher taylor & francis ltd Remove constraint Publisher: taylor & francis ltd
286 results

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1. Water molecules migration at oil-paper interface under the coupling fields of electric and temperature: a molecular dynamics study.

2. Empirical rovibronic energy levels of C3.

3. DFT study on adsorption of dissolved gas molecules in the transformer oil on Rh-doped MoTe2 monolayer.

4. Empirical rovibronic energy levels of C3.

5. Electron ionisation cross sections of CF3Cl and CF2Cl2 molecules.

6. The spontaneous emission rate determination of a molecule near a perfect conductive wall.

7. Adsorption properties of NH3, NO, and O2 molecules over the FeO (100) and oxygen-defected FeO (100) surfaces: a density functional theory study.

8. Announcement.

9. A computational journey in the CH2O2S land: an accurate rotational and ro-vibrational analysis of the sulfene molecule and the O,S- and O,O-monothiocarbonic acids.

10. Prediction of aqueous solubility of compounds based on neural network.

11. Theoretical investigation of electron interaction processes for furfural (C5H4O2) and p-benzoquinone (C6H4O2).

12. The role of 'Excluded' electronic charge in noncovalent interactions.

13. Why are some B6-nNnH6 molecules planar and others not? Insights from quasi-molecule theory.

14. The Maxwell–Boltzmann distribution.

15. On the use of the group SO(4, 2) in atomic and molecular physics.

16. Oriented O( P 2 ), Ne( P 2 ), and He( S 1 ) atoms emerging from a bent magnetic guide.

17. Intermolecular correlations of racemic mixtures – comparison between liquid S 2 Cl 2 and Se 2 Br 2.

18. New measurement of the diffusion of carbon dioxide on non-porous amorphous solid water.

19. Stability and electronic sensitivity of CunM (M = Co, Mn, Pd, Au and V; n = 3-8) nanoclusters towards HCOOH molecule: a computational study.

20. How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids.

21. Quantum-chemical calculation of Born-Oppenheimer breakdown parameters to rotational constants.

22. Molecules as diagnostic tools in the interstellar medium.

23. Electroweak interactions in chiral molecules: two-component density functional theory study of vibrational frequency shifts in polyhalomethanes.

24. Molecular dynamics simulations of liquid water using various long-range electrostatics techniques.

25. Exact non-periodic interaction energy for plane-wave charge distributions.

26. Non-orthogonal approaches to the study of magnetic interactions.

27. Light scattering, origin invariant multipole moments and molecular property tensors: the case of electric-field-gradient-induced birefringence.

28. Global modelling of the observed line positions for the spectra of ultraviolet bands: Dunham coefficients for the A2Σ+ excited state of the 16OH molecule.

29. Some exact results for isolated hard-disc chain and ring molecules.

30. An ab initio calculation of the rovibronic energies of the BH2 molecule.

31. Computation of some important degree-based topological indices for γ- graphyne and Zigzag graphyne nanoribbon.

32. Calculation of the energy of a two-dimensional hydrogen molecule.

33. A simplified Bixon–Jortner–Plotnikov method for fast calculation of radiationless transfer rates in symmetric molecules.

34. Comment.

35. Possible existence of van der Waals macrodimers.

36. Comment.

37. ERRATUM Investigation of internal and external potentials acting on benzyl halides dissolved in different nematic solvents.

38. Vibronic mass computation for the EF–GK–H1Σg+ manifold of molecular hydrogen.

39. Nonrelativistic energy of tritium-containing hydrogen molecule isotopologues.

40. Global modelling of the observed line positions: Dunham coefficients for the ground state of 16OH molecule.

41. Multireference configuration interaction calculations on the FeS molecule.

42. Rotational thermodynamic parameters for asymmetric-top molecules: classical vs. quantum approaches and new analytical partition function.

43. An analytic algebraic approach to study the influence of molecular alignment and orientation on multiphoton excitation in intense laser fields.

44. Assessment of free energy expressions in RISM integral equation theory: theoretical prediction of partition coefficients revisited.

45. Efficient simulation of chemical potentials and phase equilibria in associating fluids: monomer/dimer insertion versus gradual particle insertion in primitive water models.

46. Transferable polarizabilities for the alkanes.

47. Engineering the electronic properties of siligraphene sheets by organic molecules: a density functional theory investigation.

48. Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species.

49. Towards highly accurate calculations of parity violation in chiral molecules: relativistic coupled-cluster theory including QED-effects.

50. Effective volumes of hard homonuclear nonlinear triatomic molecules.