Results 101 to 110 of about 2,578 (158)

Charge Transfer Interactions in Quantum Mechanics and in Classical Force Fields. [PDF]

J Phys Chem B
Cieplak P, Luo R, Duan Y.
europepmc   +1 more source

Beyond the two-conformer model: boat conformers provide stereoselectivity in S_N1-type glycosylations of <i>manno</i>-type donors. [PDF]

Chem Sci
Remmerswaal WA, Hoogers D, Schoenmakers J, Bickelhaupt FM, Hansen T, Codée JDC.   +5 more
europepmc   +1 more source

Organic radical reactivity: activation and deactivation through alkyl substitution.

Phys Chem Chem Phys
Rodrigues Silva D, van der Schuur JM, Bickelhaupt FM.   +2 more
europepmc   +1 more source

Electronic structure analysis of borylenes and their role in small molecule activation. [PDF]

RSC Adv
Wotsa V, Sivasankar C.
europepmc   +1 more source

Resource-Efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization. [PDF]

J Chem Theory Comput
Graves V, Hlatshwayo MQ, Kapourniotis T, Georgopoulos K.   +3 more
europepmc   +1 more source

Resource-state quantum RAM for fast and error-correctable queries. [PDF]

Nat Commun
Cesa F, Bernien H, Pichler H.
europepmc   +1 more source

Symmetry-protected topological order in a 100-site spin chain on a digital quantum computer. [PDF]

npj Quantum Inf
Pennington G, Smith KC, Garrison JR, Lindoy LP, Crain J, Jaderberg B.   +5 more
europepmc   +1 more source

Precursor Design Principles for Area-Selective Atomic Layer Deposition of Alumina: Quantifying the Role of Lewis Acidity, Steric Repulsion, and Dimerization in Surface Adsorption. [PDF]

J Comput Chem
Maue P, Miller DL, Pieck F, Tonner-Zech R.   +3 more
europepmc   +1 more source

Reply to the Correspondence on "Can Charge Transfer Across C-H···O Hydrogen Bonds Stabilize Oil Droplets in Water?" [PDF]

Angew Chem Int Ed Engl
Zhao R, Shen H, LaCour RA, Heindel JP, Head-Gordon M, Head-Gordon T.   +5 more
europepmc   +1 more source

"In Situ" Orbital Correlations. [PDF]

Acc Chem Res
Lin X, Zhang H, Wang C, Cao Z, Mo Y.
europepmc   +1 more source