Results 181 to 190 of about 672,138 (280)

Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis. [PDF]

RSC Adv
Shinde RA, Adole VA, Patil RH, Khairnar BB, Jagdale BS, Almutairi TM, Patel H, Islam MS, Ahmad I, Kumar AR, Selvaraj S, Pawar TB, Alam M.   +12 more
europepmc   +1 more source

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Computational Chemistry: Abstracts 98-127

CHIMIA, 2006
Swiss Chemical Society
doaj   +1 more source

Verification of the interaction between human bitter taste receptor T2R46 and polyphenols; Computational chemistry approach. [PDF]

Curr Res Food Sci
Shimizu T, Fushimi T, Ohno R, Yasuyuki F, Aso K, Jacobs UM, Nureki O, Suhara Y, Calabrese V, Osakabe N.   +9 more
europepmc   +1 more source

Computing Chemistry [PDF]

Nature, 1972
openaire   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Computational Chemistry Column: Computational Chemistry in Switzerland and the Future HLR-91 Supercomputer

CHIMIA, 1991
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

CO₂ and SO₂ Capture by Cryptophane-111 Porous Liquid: Insights from Molecular Dynamics Simulations and Computational Chemistry. [PDF]

Nanomaterials (Basel)
Collado P, Piñeiro MM, Pérez-Rodríguez M.   +2 more
europepmc   +1 more source

Anomalous Pressure‐Temperature Ultrahigh Sensitivities in Atomically Engineered Carbonitride MXenes for Multifunctional Wearable Human–Machine Interfaces: Joint Computational–Experimental Elucidations

Advanced Functional Materials, EarlyView.
Atomically engineered layered 2D Ti3CNTz carbonitride MXene exhibits ultrahigh heat and pressure sensitivity, enabling dual‐mode sensors with 300%–400% performance enhancement and durability for real‐time health‐monitoring interface devices. Precise nitrogen incorporation (e.g., Ti3C1.8N0.2Tz) boosts conductivity, enhancing temperature response, while ...
Debananda Mohapatra, Ju‐Hyoung Han, Hyun Jin Kang, Jeong Eun Byun, Seonghun Lee, Sanghyuk Lee, Yeseul Son, Jaeeun Park, Tae Joo Shin, Youngho Kang, Jung Woo Lee, Soon‐Yong Kwon, Soo‐Hyun Kim   +12 more
wiley   +1 more source

Exploring the Efficacy and Target Genes of Atractylodes Macrocephala Koidz Against Alzheimer's Disease Based on Multi-Omics, Computational Chemistry, and Experimental Verification. [PDF]

Curr Issues Mol Biol
Zheng Y, Gao X, Tang J, Gao L, Cui X, Liu K, Zhang X, Jin M.   +7 more
europepmc   +1 more source