Results 171 to 180 of about 23,057 (226)

Evaluating Power-Law Scaling Factors for Harmonic Vibrational Frequencies across Model Chemistries. [PDF]

J Chem Theory Comput
Hanson-Heine MWD, Steer AM.
europepmc   +1 more source

Explicit Hydration of the Beryllium Trifluoride Anion with One to Three Water Molecules: BeF₃^-(H₂O)_<i>n</i>=1-3. [PDF]

J Phys Chem A
Autry KR, Tschumper GS.
europepmc   +1 more source

Integrating Coupled-Cluster Theory Within AI Workflows for Accurate Molecular Geometries. [PDF]

J Comput Chem
Akram S, Vogiatzis KD.
europepmc   +1 more source

Green Synthesis, Characterization, and the Prediction of Its Thermochemical Properties of the Isomers 3,4- and 3,5-Bis(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)benzoic Acid. [PDF]

ACS Omega
Espinosa-Morales D, Díaz-Sánchez F, Sáenz de Miera-Ramos MJ, García-Castro MA, Gutiérrez-Gámez LH, Paraguay-Delgado F.   +5 more
europepmc   +1 more source

Molecular Quantum Computations on a Protein. [PDF]

J Chem Theory Comput
Shajan A, Kaliakin D, Liang F, Pellegrini T, Doga H, Bhowmik S, Das S, Mezzacapo A, Motta M, Merz KM.   +9 more
europepmc   +1 more source

Incorporating a neural network into the AMOEBA polarizable force field for ligand field effects of Cu²⁺ ions. [PDF]

Chem Sci
He Z, Wang Y, Chatterjee S, Piquemal JP, Cisneros GA, Ponder JW, Ren P.   +6 more
europepmc   +1 more source

Single-cell profiling of natural killer/T-cell lymphoma reveals stratified immune features and potential therapeutic implications. [PDF]

Nat Commun
Cao Y, Cai J, Dai D, Wang J, Zhang Y, Xiong J, Huang H, Gao Y, Xia Y, Liu F, Gao X, Bai S, Zou Q, Wang J, Ma S, Jiang J, Zhao W, Zhong W, Cai Q.   +18 more
europepmc   +1 more source

Structure and Aromaticity of Si₃-Si₇ Analogues of Fully Conjugated C₃-C₇ Aromatic Carbocycles. [PDF]

Int J Mol Sci
Shainyan BA.
europepmc   +1 more source

Molecular Aromaticity from a Magnetic Perspective. [PDF]

J Phys Chem Lett
Sundholm D, Wang Q.
europepmc   +1 more source