Results 181 to 190 of about 23,057 (226)

GAMA: A Robust and Automated Fragment-Based Quantum Chemistry Method for Biomolecular Systems. [PDF]

J Phys Chem Lett
Kundu S, Saha A.
europepmc   +1 more source

A Linear-Scaling Integral-Direct Explicitly Correlated Second-Order Møller-Plesset Approach. [PDF]

J Chem Theory Comput
Kállay M, Nagy PR, Ladóczki B, Mester D.   +3 more
europepmc   +1 more source

Aqua-Chloro Complexes of Plutonyl in Hydrochloric Aqueous Solutions: Theoretical Study of Individual Contributions to XAS and UV-Vis Spectra. [PDF]

Inorg Chem
Raposo-Hernández G, Pappalardo RR, Melchior A, Marcos ES.   +3 more
europepmc   +1 more source

The topology of the magnetically induced ring current of C₁₃Cl₂. [PDF]

Chem Sci
Wang Q, Nasibullin RT, Baryshnikov G, Burger S, Gauss J, Valiev RR, Sundholm D.   +6 more
europepmc   +1 more source

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy. [PDF]

J Chem Theory Comput
Schönbauer S, Carbone JP, Eriksson F, Libisch F, Grüneis A.   +4 more
europepmc   +1 more source

Six-Fold Methyl Internal Rotation and ¹⁴N Nuclear Quadrupole Coupling in the Microwave Spectra of <i>N</i>-Methylmaleimide and <i>N</i>-Methylsuccinimide. [PDF]

J Phys Chem A
Khemissi S, Tiu CA, Kleiner I, Nguyen HVL, Crabtree KN, Hernandez-Castillo AO.   +5 more
europepmc   +1 more source

MR-CISD investigation (including extensivity corrections) of Rydberg n-3 s and n-3p states of the smallest ionized HCl-water cluster. [PDF]

J Mol Model
Bezerra MG, Ventura E, do Monte SA.
europepmc   +1 more source

Photochemistry and Spectroscopy of 2- and 3-Benzo[b]thienyl Diazomethane. [PDF]

J Phys Chem A
Kopff LA, Esselman BJ, McMahon RJ.
europepmc   +1 more source

Revisiting the C60ISO and iso-C60 Data Sets of Relative Energies for C₆₀ Isomers. [PDF]

J Phys Chem Lett
Reimann M, Kaupp M.
europepmc   +1 more source

Benchmarking electronic-structure methods for nonadiabatic dynamics in a propeller-shaped molecular rotor: insights into conical intersections.

Faraday Discuss
Brady M, Crespo-Otero R.
europepmc   +1 more source