Results 161 to 170 of about 23,057 (226)

Evaluating Force Matching as a Parametrization Strategy for the CHARMM36m Force Field Using Phosphorylation. [PDF]

J Phys Chem B
Korn V, Rindfleisch T, Posch S, Underhaug J, Horner A, Miettinen M, Pluhackova K.   +6 more
europepmc   +1 more source

MP2 - Mathe/Plus/Praxis

Mitteilungen der Deutschen Mathematiker-Vereinigung, 2014
Herold Dehling, Eva Glasmachers, Jörg Härterich   +2 more
openaire   +1 more source

Adiabatic Connection Methods Applied to Molecular Crystals. [PDF]

J Chem Theory Comput
Fabiano E, Sarcinella F, Della Sala F, Ribaldone C, Donà L, Civalleri B, Maschio L.   +6 more
europepmc   +1 more source

Molecular insights into the effect of small molecule impurities in the ring-opening polymerization of [PCl₂N]₃ using quantum mechanical analysis.

Phys Chem Chem Phys
Xue Y, Salmon CR, Gogonea V.
europepmc   +1 more source

Reexamining Al₂H₂: Evidence That the Unidentified Butterfly Ground-State Isomer Was Previously Observed. [PDF]

J Comput Chem
Toth EC, Poncelet EJ, Jiang A, Turney JM, Abate Y, Schaefer HF.   +5 more
europepmc   +1 more source

Surface Adsorption at the Thermodynamic Limit Using Periodic DLPNO-MP2 Theory: A Study of CO on MgO at Dilute and Dense Coverages. [PDF]

J Chem Theory Comput
Zhu A, Komonvasee P, Nejad A, Tew DP.
europepmc   +1 more source

STING expression in pituitary neuroendocrine tumour immune microenvironments. [PDF]

Endocr Relat Cancer
Loughrey PB, McArdle A, Viratham Pulsawatdi A, McCombe KD, Greene C, James H, Healy EG, Corr F, Ross E, Cooke S, Hunter SJ, Korbonits M, Craig SG, James JA.   +13 more
europepmc   +1 more source

Solvent Molecule-Induced Competitive Ion-Molecule Nucleophilic Substitution Reactions Involving an α‑Nucleophilic Reagent. [PDF]

ACS Omega
Fu G, Zhao S, Wang H, Liang S, Zhang J, Bai X, Zhu J, Nasen B, Liang Q, Yang L.   +9 more
europepmc   +1 more source

Effects of Chlorine and Methyl Substitution on Structure, IR, and Raman Spectra of the Biomolecule 6-Chloro-3-methyluracil in Isolated and Solid States and in Base-Pair Formation. [PDF]

Molecules
Palafox MA, Belskaya NP, Hristova-Avakumova NG, Kostova IP.   +3 more
europepmc   +1 more source

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding. [PDF]

J Phys Chem A
Dornshuld LNO, Lahm ME, Kitzmiller NL, Allen WD, Schaefer HF.   +4 more
europepmc   +1 more source