Results 121 to 130 of about 1,815,522 (171)

Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing. [PDF]

J Phys Chem Lett
Chaudhuri S, Huynh BC, Amory R, Rogers DM, Cranney A, Martínez-Martínez LA, Macrì T, Jones G, Sheridan E, Khedkar A, Mineh L, Montanaro A, Inzani K, Hirst JD.   +13 more
europepmc   +1 more source

Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans. [PDF]

J Phys Chem B
Wesołowski PA, Wales DJ, Bojarski KK.
europepmc   +1 more source

Correction: Atomate2: modular workflows for materials science.

Digit Discov
Ganose AM, Sahasrabuddhe H, Asta M, Beck K, Biswas T, Bonkowski A, Bustamante J, Chen X, Chiang Y, Chrzan DC, Clary J, Cohen OA, Ertural C, Gallant MC, George J, Gerits S, Goodall REA, Guha RD, Hautier G, Horton M, Inizan TJ, Kaplan AD, Kingsbury RS, Kuner MC, Li B, Linn X, McDermott MJ, Mohanakrishnan RS, Naik AA, Neaton JB, Parmar SM, Persson KA, Petretto G, Purcell TAR, Ricci F, Rich B, Riebesell J, Rignanese GM, Rosen AS, Scheffler M, Schmidt J, Shen JX, Sobolev A, Sundararaman R, Tezak C, Trinquet V, Varley JB, Vigil-Fowler D, Wang D, Waroquiers D, Wen M, Yang H, Zheng H, Zheng J, Zhu Z, Jain A.   +55 more
europepmc   +1 more source

Amplify photo-avalanche nonlinearity beyond 500. [PDF]

Light Sci Appl
Liu Y, Liu K, Zhang H.
europepmc   +1 more source

Retraction Note: Fe₃O₄@C@MCM41-guanidine core-shell nanostructures as a powerful and recyclable nanocatalyst with high performance for synthesis of Knoevenagel reaction. [PDF]

Sci Rep
Barzkar A, Beni AS.
europepmc   +1 more source

Identity Development in Chemistry: The Social Functionality and Moral Significance of Being (Considered) a "Real" Chemist. [PDF]

JACS Au
Castano G, Dou R, Linh N, Mohammed N, Lopez A, Underwood SM.   +5 more
europepmc   +1 more source

Copper-Catalyzed One-Pot Functionalization of Styrenes: Application toward Pharmaceutically Relevant Phenylethylamine Triazole Scaffolds. [PDF]

J Org Chem
Hilton TA, Richardson TM, McKay AP, Watson AJB.   +3 more
europepmc   +1 more source

Physical Chemistry at the Interface [PDF]

The Journal of Physical Chemistry Letters, 2015
openaire   +2 more sources

Oxidation states in solids from data-driven paradigms. [PDF]

Chem Sci
Yin Y, Xiao H.
europepmc   +1 more source

Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory. [PDF]

J Phys Chem Lett
Ahmadzadeh K, Trzęsowska N, Wysokiński R, Rinkevicius Z, Zaleśny R, Hu W, Ośmiałowski B, Ågren H.   +7 more
europepmc   +1 more source