Results 1 to 10 of about 38,282 (168)

Effects of Induced Stress on Seismic Waves: Validation Based on Ab Initio Calculations. [PDF]

J Geophys Res Solid Earth, 2019
Tromp J, Marcondes ML, Wentzcovitch RMM, Trampert J.   +3 more
europepmc   +1 more source

Formation Enthalpies of C₃ and C₄ Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass Spectrometry, and High-Level Ab Initio Calculations. [PDF]

J Phys Chem A
Paulechka E, Kazakov A.
europepmc   +1 more source

Electronic properties of several two dimensional halides from ab initio calculations. [PDF]

Beilstein J Nanotechnol, 2019
Barhoumi M, Abboud A, Debbichi L, Said M, Björkman T, Rocca D, Lebègue S.   +6 more
europepmc   +1 more source

Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra. [PDF]

Chem Mater
Wagle K, Rehn DA, Mattsson AE, Mason HE, Malone MW.   +4 more
europepmc   +1 more source

Interaction Mechanisms of Insensitive Explosive FOX-7 and Graphene Oxides from Ab Initio Calculations. [PDF]

Nanomaterials (Basel), 2019
Su Y, Sun Y, Zhao J.
europepmc   +1 more source

Isolation of a Halogen-Bonded Complex Formed between Methane and Chlorine Monofluoride and Characterisation by Rotational Spectroscopy and Ab Initio Calculations. [PDF]

Molecules, 2019
Legon AC, Lister DG, Holloway JH, Mani D, Arunan E.   +4 more
europepmc   +1 more source

Quantification of the effects of n-π* interactions on the H-bonding properties of amide groups. [PDF]

Chem Sci
Hanna FE, Bond AD, Hunter CA.
europepmc   +1 more source

Negative cooperativity in the formation of H-bond networks involving primary anilines. [PDF]

Chem Sci
Hanna FE, Root AJ, Schade M, Hunter CA.
europepmc   +1 more source

Synthesis and photoinduced behavior of DPP-anchored nitronyl nitroxides: a multifaceted approach. [PDF]

RSC Adv
Tretyakov E, Gorbunov D, Gritsan N, Keerthi A, Baumgarten M, Schollmeyer D, Ivanov M, Sergeeva A, Fedin M.   +8 more
europepmc   +1 more source

Direct characterisation of <i>m</i>_<i>J</i> = ±15/2 ground state in octahedral Dy(III) single-molecule magnets.

Dalton Trans
Parmar VS, Gransbury GK, Corner SC, Chou WH, Hill S, Winpenny REP, Chilton NF, Mills DP.   +7 more
europepmc   +1 more source