Results 221 to 230 of about 37,778 (278)

Quest for 2,3-Secopyramidane: Computations Hint at Elusive Structure during Skattebo̷l Rearrangement of Vinylcyclopropylidene∇. [PDF]

J Org Chem
Rosenberg MG, Brinker UH.
europepmc   +1 more source

pH-dependent structural dynamics of neuropeptide Y in aqueous solution. [PDF]

PLoS One
Nguyen HT, Spehr M, Bondar AN, Carloni P.   +3 more
europepmc   +1 more source

Acridine/Lewis acid photocatalysis enables α-amidyl radical cyclizations.

Org Chem Front
Joshi S, Rickertsen DRL, George EN, Ghiviriga I, Seidel D.   +4 more
europepmc   +1 more source

The master molecule that built biology: How water shaped the chemistry of life. [PDF]

Protein Sci
DiGiacomo J, Rose GD, Williams LD.
europepmc   +1 more source

Tracking polar solvation dynamics of a photoexcited organic chromophore with ultrafast X-ray scattering. [PDF]

Nat Commun
Mitterer KM, Selenius E, Haubro ML, Christiansen MAH, Markmann V, Hansen BL, Krell-Jørgensen M, Hoock JGF, Lorentzen V, Beale EV, Johnson PJM, Gosztola DJ, Cirelli C, Bacellar C, Dohn AO, Laraia L, Møller KB, Haldrup K, Levi G, Nielsen MM.   +19 more
europepmc   +1 more source

Pyridine-boryl radical mediated synthesis of quinolines <i>via</i> α-amino radical formation and intramolecular alkenyl sulfone trapping.

Org Chem Front
Valderrama-Callejón R, Alonso I, Gómez S, Jiménez D, Dorado-Briones G, Vargas EL, Tortosa M, Cid MB.   +7 more
europepmc   +1 more source

A multiscale framework for developing equations of state of supercritical aqueous systems from synchrotron experiments, atomistic simulations, and machine learning

Karalis K, Churakov SV, Prasianakis N, Maxim F, Cervellino A, Temleitner L, Pusztai L, Tzampoglou P, Krack M, Ludwig C, Niceno B.   +10 more
europepmc   +1 more source

A force field model for the transition structures of intramolecular nitrile oxide cycloadditions [PDF]

Tetrahedron Letters, 1992
Abstract A force field model for nitrile oxide cycloadditions accounts for observed diastereoselectivities in inter- and intramolecular reactions controlled by steric factors.
Laura Raimondi, K N Houk
exaly   +4 more sources

Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations [PDF]

Journal of Chemical Theory and Computation, 2007
The energy and its first and second geometrical derivatives obtained by DFT calculations for a number of conformations of a single molecule are used to parametrize intramolecular force fields, suitable for computer simulations. A systematic procedure is proposed to adequately treat either fully atomistic or more simplified force fields, as within the ...
Ivo Cacelli, Giacomo Prampolini
exaly   +6 more sources

Intramolecular relaxation in dynamic force spectroscopy [PDF]

The European Physical Journal Special Topics, 2014
In dynamic force spectroscopy, bond breaking is induced by external dynamic loading. Model parameters of the molecular energy landscape are then inferred from the measured rupture force statistics. Here we discuss a systematic unified theory that captures both previously separate limits of slow and fast loading, corresponding to the diverse conditions ...
S. Sturm, J. T. Bullerjahn, K. Kroy
openaire   +2 more sources