Results 1 to 10 of about 1,887,444 (259)

Training a force field for proteins and small molecules from scratch. [PDF]

Chem Sci
Blanco-González A, Schulze TK, Rovers E, Greener JG.   +3 more
europepmc   +1 more source

Theoretical Design of Near-Infrared-Absorbing D-A-π-A Dyes with Modified Hagfeldt Donors: A DFT/TDDFT Study. [PDF]

Int J Mol Sci
Huang J, Hu Z.
europepmc   +1 more source

(TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes. [PDF]

J Mol Model
Soeiro MM, Rosa NMP, Borges I.
europepmc   +1 more source

Mechanistic Continuum from Stepwise to Concerted Proton-Coupled Electron Transfer Pathways at a Synthetic Tricopper Cluster. [PDF]

J Am Chem Soc
Mondal S, Myers P, Doss EN, Zhang W, Zhang S.   +4 more
europepmc   +1 more source

Excited-State Antiaromaticity in Nonbenzenoid Aromatics: Examining the Dynamics of Intramolecular Proton Transfer With a Small Driving Force. [PDF]

Angew Chem Int Ed Engl
Saha PK, Bardsley CA, Miranda-Salinas HG, Crane D, Ayub R, Monkman AP, McGonigal PR.   +6 more
europepmc   +1 more source

Aggregation-Induced Emission Luminogens Based on Restriction of Intramolecular Vibration. [PDF]

ACS Cent Sci
Lau A, Yang Z, Wu B, Wu Q, Zhao Z, Tang BZ.   +5 more
europepmc   +1 more source

Development of a Conformational Sampling Method for Transition State Structures With Diverse Active Bond Lengths. [PDF]

J Comput Chem
Matsutani S, Shomura T, Tsuji N, Maeda S.   +3 more
europepmc   +1 more source

Active subspace learning for coarse-grained molecular dynamics. [PDF]

J Chem Phys
Wojnar A, Pankavich S, Pak AJ.
europepmc   +1 more source

Decoding structural rigidity and charge-transfer polarization in barbituric-acid-based donor-π-acceptor chromophores. [PDF]

RSC Adv
Miryala K, Katdare M, Dey N.
europepmc   +1 more source

Forces in mechanically interlocked materials.

Chem Soc Rev
Ganbaatar N, Li X, Ormson J, Foidart V, De Bo G, Fustin CA, Duwez AS.   +6 more
europepmc   +1 more source