Results 1 to 10 of about 92,332 (337)

Interpretable Artificial Intelligence Decodes the Chemical Structural Essence of Twisted Intramolecular Charge Transfer and Planar Intramolecular Charge Transfer Fluorophores. [PDF]

Research (Wash D C)
Huang S, Huang W, Fang Y, Zhu Y, Huang J, Chen F, Dong J, Zeng W.   +7 more
europepmc   +1 more source

Relative carbanion basicities as driving force for an intramolecular silyl migration of lithiated biphenyls

, 2007
L. Bonnafoux, Rosario Scopelliti, Frédéric R. Leroux, Françoise Colobert   +3 more
openalex   +2 more sources

Path Integral-Free Energy Perturbation (PI-FEP) Simulations: Kinetic Isotope Effects of Proton/Deuteron Transfer Reactions in Aqueous Solution. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Gao J, Huang GS, Simon A, Caballero E, Chen K, Fahrenbruch MZ, Fairbourn D, Harreschou I, Kauffman S, Thoma C, Zamora MD.   +10 more
europepmc   +1 more source

Mechanisms of curcumin adsorption in metal-substituted MOF-74 frameworks using DFT and MD simulations. [PDF]

Sci Rep
Wang Y, Li M, Duanmu P, Yang H, Yuan H, Li X.   +5 more
europepmc   +1 more source

Molecular simulation of caloric properties of fluids modelled by force fields with intramolecular contributions: Application to heat capacities [PDF]

, 2017
William R. Smith, Jan Jirsák, Ivó Nezbeda, Weikai Qi   +3 more
openalex   +1 more source

Effects of Degrees of Aldehyde Modification on Molecular Structures and Properties of Cellulose Nanofiber Cross-Linked Self-Healing Hydrogels. [PDF]

ACS Omega
Wang ZY, Hsu SH, Chang SW, Chou CC.
europepmc   +1 more source

Transient non-local interactions dominate the dynamics of measles virus N_TAIL. [PDF]

Commun Chem
Otteson L, Nagy G, Kunkel J, Kodis G, Bock LV, Bignon C, Longhi S, Zheng W, Grubmüller H, Vaiana AC, Vaiana SM.   +10 more
europepmc   +1 more source

Elucidation of the Molecular Interaction Network Underlying Full-Length FUS Conformational Transitions and Its Phase Separation Using Atomistic Simulations. [PDF]

J Phys Chem B
Weng SL, Mohanty P, Mittal J.
europepmc   +1 more source

Correlated solvent coordinates accelerate multi-donor proton-coupled electron transfer. [PDF]

Chem Sci
Manbeck GF, DiMarco BN, Rotundo L, Polyansky DE, Ertem MZ.   +4 more
europepmc   +1 more source

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

, 2008
Pablo Jaque, Alejandro Toro‐Labbé, Peter Politzer, Paul Geerlings   +3 more
openalex   +2 more sources