Results 131 to 140 of about 649,054 (286)

Session Computational Chemistry

CHIMIA, 2021
David Spichiger
doaj  

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2022
Bursch M, Mewes JM, Hansen A, Grimme S.
europepmc   +1 more source

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry [PDF]

, 2015
Riccardo Petraglia, Adrien Nicolaı̈, Matthew D. Wodrich, Michele Ceriotti, Clémence Corminbœuf   +4 more
openalex   +1 more source

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

Computational Chemistry Column: What is Computational Chemistry? A Tentative Answer

CHIMIA, 1992
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

Novel Grafted Hydrogel for Iron and Ammonia Removal from Groundwater: A Synthesis and Computational Chemistry Study. [PDF]

Gels, 2023
Abd El-Salam HM, El Shafey AM, Samadi A, Abdel-Latif MK.   +3 more
europepmc   +1 more source

Implementation of Protocols To Enable Doctoral Training in Physical and Computational Chemistry of a Blind Graduate Student

, 2015
Mona S. Minkara, Michael N. Weaver, Jim Gorske, Clifford R. Bowers, Kenneth M. Merz   +4 more
openalex   +2 more sources

Ionization characteristics and chemical influences of aspartic acid residue 158 of papain and caricain determined by structure-related kinetic and computational techniques: multiple electrostatic modulators of active-centre chemistry [PDF]

, 2000
Michael A. Noble, Sheraz Gul, Chandra Verma, K Brocklehurst   +3 more
openalex   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Design and Synthesis of D₃R Bitopic Ligands with Flexible Secondary Binding Fragments: Radioligand Binding and Computational Chemistry Studies. [PDF]

Molecules, 2023
Tian GL, Hsieh CJ, Taylor M, Lee JY, Luedtke RR, Mach RH.   +5 more
europepmc   +1 more source