Tkachenko et al. studied a solvation process of nitrate anion showing its preferential interfacial solvation. The DFT-driven-PSO algorithm has been introduced to sample the potential energy surface of various microsolvated [NO3·(H2O)n]– (n=1-12) clusters. fal.cn/3j2kK

Recent publication from our group: "Occurrence of Double Bond in π-Aromatic Rings: An Easy Way to Design Doubly Aromatic Carbon-Metal Structures" mdpi.com/1381808 #mdpimolecules via Molecules MDPI

Here is a new publication from our group: "Ruthenium-mediated assembly and enhanced stability of heterometallic polystannides [Ru2Sn19]4− and [Ru2Sn20]6−" where we experimentally and theoretically described the formation of polystannides complexes. link.springer.com/article/10.100…

Another interesting work of our group, in which we investigated the relationship between the chemical bonding patterns and the conductive properties of a material. onlinelibrary.wiley.com/doi/10.1002/jc…

New Research: Superalkali Coated Rydberg Molecules: A series of complexes of Na, K, NH4, and H3O with [bpy.bpy.bpy]cryptand, [2.2.2]cryptand, and spherical cryptand were investigated via DFT and ab initio methods. We found that by coating… frontiersin.org/articles/10.33… #chemistry

J Chem. Inf. Model. Performance Analysis of #CP2K Code for #AbInitio #MolecularDynamics on #CPUs and #GPUs JCIM & JCTC Journals CP2K Los Alamos National Laboratory #AIMD #compchem #chemtwitter #chemistry #sciencenews #innovation pubs.acs.org/doi/10.1021/ac…

Another very important article published in Nature Communications. In this work, we demonstrated the synthesis and theoretical characterization of a new germanium cluster (Ge24)4–. nature.com/articles/s4146… Nature Communications

Sn368-: a 2.7 nm naked aromatic tin rod dlvr.it/SPpzVF

Interested in the latest Communications? Read 'Sn368−: a 2.7 nm naked aromatic tin rod' By Zhong-Ming Sun, Alexander I. Boldyrev, Harry W. T. Morgan and first authors Nikolay V. Tkachenko & Wei-Xing Chen Its available here 🔽 click below 🔽 rsc.li/39ZFFZv

The Source of Proton in the Noyori−Ikariya Reaction ift.tt/Db4s7Pa

Neural network atomistic potentials for global energy minima search in carbon clusters - now published in Physical Chemistry Chemical Physics pubs.rsc.org/en/content/art…

(1/2) Introducing D3S (by NikolayTkachenko): our reparametrized dispersion correction model that fixes unphysical minima in D3, offering smoother PES without sacrificing accuracy. Check out the details here: pubs.acs.org/doi/10.1021/ac…

(2/2) The D4 model, though improved over D3, still exhibits artificial kinks in potential energy surfaces due to abrupt changes in C6 coefficients. We (NikolayTkachenko, Linus, and Rebecca) have also developed D4S and D4SL methods to eliminate these issues! pubs.acs.org/doi/10.1021/ac…

Excited to share some of my postdoc research! science.org/doi/10.1126/sc… We showcase adsorptive separation of CO2 at elevated temperatures (300 °C), achieved through a selective and reversible chemical reactivity with a robust metal–organic framework.

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions dx.doi.org/10.1021/acs.jp…

Using M(I)M(II)4Cl3(bta)6 clusters as strong H2 binding sites in MFU-4l frameworks, we found new compositions with high H2 fractional usable capacities under room temp & 5–100 bar pressure swing, with the best performing combination: Ag(I)Zn(II)4Cl3(bta)6: pubs.acs.org/doi/10.1021/ac…