Haralampos N. Miras is an associate professor in Chemistry at the University of Glasgow. His research is focused on the discovery of simple preparation routes to the metal oxide/chalcoxide-based composite functional materials as well as the understanding of fundamental processes in the self-assembly of supramolecular clusters and molecular nanomaterials with modular magnetic, redox, electronic, conductive, and catalytic properties.

Ti(IV) and Zr(IV) metal oxo clusters constitute a subgroup of a diverse family of compounds with wide range of structural features and interesting applications ranging from catalysis to materials chemistry and electronics. Despite their structural stability and electronic properties their full potential remains underexplored due to the lack of understanding in relation to their assembly governed underlying processes and synthetic inherent difficulties which could allow the desirable modulation of their properties. Out work explores the reactivity of Ti(IV) and Zr(IV) systems using appropriate ligands which could allow the entrapment and stabilisation of novel metal-oxide cores and allow the fine tuning of  their electronic structure. Here I will discuss the interaction of group(IV) metal centres with catechol/oxime ligands and the induced properties ranging from band-gap modulation to metallo-aromaticity.

Dr. Ryo Yamada obtained Ph. D in physical chemistry from the Hokkaido University in 1999 and is currently an associate professor at Osaka University. His research interests are physical chemistry of solid/liquid interface, scanning probe microscopy, self-assembled monolayers, and single-molecule electronics.

Single-molecule electronics has been studied for next-generation devices because of its possible bottom-up construction and potential for device miniaturization.1 In this talk, I would like to give a brief overview of the field of single-molecule electronics and our contoribution to this field including the specific study shown below.
The development of an anchor for connecting between organic molecules and metal electrodes is of significant importance to control the charge-transport characteristics of metal-molecule-metal junctions. Although the most widely used anchor to connect organic molecules and Au electrodes is a thiol (–SH) group that forms an S–Au bond, a new anchoring strategy that utilizes direct hybridization between the p-orbitals of a conjugated molecule and metal electrodes has been required to realize high conductance.
In our recent study,2 we developed a PBIT(3Th)-based tripodal compound — PBIT(3Th)-APBIT(3Th) — in which the p-conjugation is extended from the acetylene linker (A) to one of the tripodal legs. The electrical conductance and current–voltage (I–V) curves of the singlemolecule PBIT(3Th)-A-PBIT(3Th) junctions were measured using the mechanically controllable break junction (MCBJ) method. Plausible models for the single-molecule junctions on the basis of first-principles calculations revealed p-channel is formed from one electrode to the other through the extended p-conjugation in the molecule.
 

1. “Single-Molecule Electronics: An introduction to systhesis, measurement and theory”, Editor. M.Kiguchi, 2016, Springer; Molecular Architectonics, Editor T. Ogawa, 2017, Springer.
2. T. Ohto et al., Small, 17, 2006709, 2921.

Scott Sayres is an Assistant Professor in the School of Molecular Sciences and Biodesign Center for Applied Structural Discovery at Arizona State University, with a multidisciplinary background spanning Chemistry, Materials Science, and Physics. His research focuses on applying ultrafast laser spectroscopy to understand how electronic and vibrational dynamics influence the chemical and physical properties of molecules and clusters. He also works to develop new materials based on the assembly of clusters. Sayres received his Ph.D. at The Pennsylvania State University working on strong-field ionization dynamics and did a Postdoc at the University of California, Berkeley working on attosecond phenomena before coming to Arizona State University.

Research on isolated clusters in the gas-phase, serving as model systems to mimic the active sites of bulk surfaces, provides a wealth of information on fundamental photochemical reaction dynamics. There is strong experimental evidence to suggest that both the size and stoichiometry of metal oxide clusters play important roles in driving photocatalytic performance, yet the mechanisms remain highly underexplored, especially in neutral clusters. I will show our recent experimental data that highlights how the addition or subtraction of a single atom can lead to large changes in the excited state lifetimes and relaxation dynamics for sub-nanometer iron, titanium, and chromium oxide clusters.

https://doi.org/10.1039/D0CP03889J

https://doi.org/10.1021/acs.jpclett.1c00840

Dr. Krishnadas earned his BSc degree in Chemistry from St. Thomas’ College, Thrissur, affiliated to Calicut University, Kerala. After earning an MSc degree (in Applied Chemistry) in 2010 from Cochin University of Science and Technology, Cochin, he joined IIT Madras for a Ph.D. under the supervision of Prof. Thalappil Pradeep. During his Ph.D., he investigated chemical reactions of atomically precise noble metal clusters. After finishing his Ph.D. in 2016, he continued as a post-doc at IIT Madras. Since October 2017, he is working at the University of Geneva, Switzerland as a post-doctoral researcher in the group of Prof. Thomas Buergi where he is currently investigating the chiroptical properties of noble metal clusters. He has published 16 research papers in peer-reviewed, high-impact journals.

Atomically precise, ligand-protected metal clusters such as Au₂₅(SR)₁₈, where –SR is a thiolate ligand, are a new class of molecule-like pieces of matter. These clusters constitute a major class of materials investigated in cluster science and in nanomaterials chemistry. In this talk, I will discuss an emerging direction in the chemistry of these clusters namely, intercluster reactions. These reactions occur spontaneously in solution phase exchanging their metal atoms and ligands. Such reactivity led to the discovery of unprecedencted dynamic nature of atomically precise pieces of matter. Intercluster reactions show that these ultrasmall nanopartoicles react just like common molecules. I will also present a few examples to show that this chemistry can be applied to a wide variety of nanomaterials, leading to a new type of materials chemistry.

Dr. Chih-Feng Wang obtained his Ph.D. in Optical Science and Engineering from the University of New Mexico in 2019 and he is currently a postdoctoral research associate in the Pacific Northwest National Laboratory (PNNL). His research is focused on developing the next generation of multimodal hyperspectral nano-imaging techniques, e.g. tip-enhanced Raman scattering (TERS), tip-enhanced photoluminescence (TEPL), tip-enhanced coherent anti-Stokes scattering (TECARS), tip-enhanced nonlinear optics (TENO), scattering-type scanning near-field optical microscopy (s-SNOM), and nano-Fourier-transform infrared spectroscopy (nano-FTIR) to explore the nano-world with ultra-high spatial-temporal-spectral sensitivity.

Plasmon-enhanced optical fields have been broadly studied in recent decades because of their important applications in the fields of photo(electro)catalysis, photonic device engineering, and biological imaging. To visualize plasmonic fields within a few nanometers in ambient condition, an atomic force microscopy (AFM)-based tip-enhanced Raman (TER) spectroscopy is a suited candidate which provides ultrahigh sensitivity of spatio-spectral characterization. In gap mode of TER scattering, we utilize the plasmonic tip-sample nanojunction to map the nano-imaging of dipolar and higher-order longitudinal plasmonic modes of nanorods by simultaneously recorded  topography and Raman spectra of 4-thiobenzonitrile (TBN). Furthermore, nonlinear Raman scattering, i.e. four-wave mixing (4WM) can also be enhanced by the vicinity of metallic coated AFM tip and measured with sub-2 nm spatial resolution in nanocubes. This ultrahigh spatial resolution of 4WM opens a new door for studying nonlinear optical phenomena in nanoscale. In the presentation, both linear and nonlinear Raman scattering will be discussed.

Dr. Yeyoung Ha is a staff scientist at the National Renewable Energy Laboratory (NREL). Her current research focuses on identifying failure mechanisms of lithium (Li)-ion battery technologies targeted for various applications, ranging from electric vehicles to stationary storage, as well as evaluating the thermal behavior of battery components toward the development of safer Li-ion batteries. Yeyoung received her doctorate in chemistry at the University of Illinois at Urbana-Champaign, where she studied interfacial electrochemical processes under Professor Andrew A. Gewirth.  Prior to joining National Renewable Energy Laboratory, Yeyoung worked at LG Chem as a research scientist on developing next-generation batteries.

Lithium-ion batteries (LiBs) are ubiquitous power sources for numerous devices, ranging from portable electronics to electric vehicles.  One of their applications that is gaining more attention as the utilization of renewable energy sources is increasing, is electrochemical energy storage which allows the intermittently harvested renewable energy to be stored.  Specifically, behind-the-meter storage (BTMS) systems allow the consumers to produce energy on site (e.g., via solar panels installed on the roof), store it, and use the electricity upon demand without needing to go through the meter.  In this work, we evaluate a promising LiB system, lithium titanate (Li₄Ti₅O₁₂, LTO) anode paired with lithium manganese oxide (LiMn₂O₄, LMO) cathode, for BTMS applications.  While the long cycle life, critical-material-free, and safe chemistry of LTO/LMO system provide great advantages, low specific capacities of LTO and LMO along with their distinct degradation mechanisms bring challenges.  In this work, failure modes of LTO/LMO cells upon long term cycling (1000 cycles) are thoroughly evaluated via electrochemical, computational, and surface characterization methods.  Based on these findings, an effective measure to enhance the cycle life of LTO/LMO cells is proposed, toward meeting the requirements for BTMS systems.

Ahmed Shafique graduated from Ulm University Germany with a master’s in advanced Materials, whereby, specialization in battery and nanotechnology. Prior to joining Ulm University, he attained a bachelor’s degree in Chemical Engineering from the Commission on Science and Technology for Sustainable Development (COMSATS) Institute of Information Technology in Pakistan and graduated with the highest distinction. For the past three years, he is working as a Ph.D. Research Assistant at Vision on technology (VITO)/University Hasselt Belgium. His research entailed a detailed analysis of synthesis, surface coating, and electrochemical characterization of cathode materials for lithium-sulfur batteries, and the results illustrated how advanced strategies are required to improve the stability of the material and reduce the aging phenomena in the cell.

The lithium-sulfur (Li-S) battery is a promising technology for the future of rechargeable batteries. Based on the high theoretical gravimetric capacity of sulfur (1675 mAh/g), Li-S is a strong candidate to surpass conventional lithium-ion batteries. In addition, the sulfur element is abundant, cheap, non-toxic, and presents a low environmental impact. However, Li‑S batteries still suffer from several limitations such as poor lifespan and low charge rate. ¹

To mitigate (or even overcome) these issues, we report an alternative new approach for coating commercial sulfur powder with conductive polymers or metal oxides by means of a dry coating route, based on dielectric barrier discharge (DBD) plasma technology. Advantages are that the DBD plasma device operates at low temperature and ambient pressure conditions. Moreover, it is a dry method that does not require energy-intensive drying steps that might lead to aggregation. All these factors make the coating of sulfur particles with the DBD-plasma technology compatible with up-scaling.

The materials were intensively characterized (Post-mortem SEM, Raman, XPS, NMR) to correlate the effect of the coating on the electrochemical properties of the Li-S cells using raw and different coated sulfur powders as active materials in the positive electrodes. Both coated and uncoated sulfur powders were used to assemble Li-S cells with high sulfur loading of ~ 4.5mg/cm². Long-term galvanostatic cycling at C/10 for 100 cycles showed that the capacity fade was mitigated by ~ 30% for the cells containing the PEDOT-coated sulfur (the best one) in comparison to the references Li-S cells with raw sulfur. The rest of the Li-S cells with coated sulfur powders had intermediate values. Rate capability, CV, and EIS confirmed the improved behavior of the coated sulfur as an active material for lithium-sulfur batteries.

Michal Bielejewski is an assistant professor in physics at the Institute of Molecular Physics Polish Academy of Sciences in Poznan. His main research interests deal with investigations of new solid and soft matter, renewable materials for proton and ionic conductors investigated by different Nuclear magnetic resonance (NMR) methods combined with optical spectroscopy, thermal analysis, and conductometry. He works in the field of basic, applied, and engineering physics and material engineering. During his post dock at Royale Institute of Technology (KTH) in Stockholm, he was involved in works on electrophoretic Nuclear magnetic resonance (NMR) apparatus designed and manufactured by P&L Scientific I.S. in Sweden.

Sustainable science includes the understanding, development, and application of knowledge in different fields to overcome existing problems, increase the standard of living, deal with pollution and intoxication of space in which we live, depletion of mineral and organic resources, or ecological devastation. Regardless of the issue and area of operation, to make a change, we need the energy – power source, which itself should also be clean and sustainable. Therefore, scientists and engineers seek new materials for energy sources or essential for the transformation of energy to meet all the requirements. Our study has turned to almost the most abundant and inexhaustible material on our planet – cellulose, trying to use it as a basic element of new nanocomposite materials designed for the solid proton conductor membranes in fuel cells. The cellulose, especially in its nanocrystal form, has received significant interest due to its mechanical, optical, chemical, and rheological properties. The cellulose nanocrystals (CNC) in principle can be obtained from any naturally occurring cellulose fibers or produced by living organisms. Thus, they are biodegradable and renewable in nature, and hence they serve as a sustainable and environmentally friendly material for most applications. The CNC can be treated as a hydrophilic material. However, its surface can be functionalized to meet various challenging requirements, such as the development of high-performance nanocomposite solid proton conductors. Different heterocyclic molecules can be used as functional groups to ensure the high proton conductivity of such material can work in anhydrous conditions. Although high conductivity is the prerequisite, the thermal properties and stability of the nanocomposite limit the usability in many applications. Thus become one of the critical factors for designed materials. Our study investigates the thermal properties and kinetics of thermal processes acting in the proposed nanocomposite proton conductor. The combined experimental approach of thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC) was used. Based on the obtained results, the activation energies of the decomposition stages were determined. The evolution of the thermal processes with the conversion degree was studied, and the lifetime of the nanocomposite at various external thermic conditions was tested. Based on the obtained results, some suggestions in the “bottom-up” process of synthesizing CNC-based nanocomposite proton conductors were made to increase the overall performance of the designed material.

Dr. Rohit Jain is working as an Assistant Professor in the Department of Biosciences, Manipal University Jaipur, India. He has more than 9 years of teaching & research experience and has more than 20 high-impact peer-reviewed publications with i-10 and h- index of 11 and ~ 400 citations. He has also contributed chapters to books such as Springer Protocols, Brassica Improvement, Taylor & Francis - Crop Improvement, and many more. Currently, he is working on metabolomics and transcriptomic analysis of medicinally important (endangered) plant species and has been able to publish a whole transcriptome sequence of in vitro raised plants of W. coagulans on the National Center for Biotechnology Information (NCBI) Sequence Read Archive (SRA) database. He is the recipient of research grants worth ₹ 38.36 lakhs (INR) from various government and industry funding organizations. Dr. Jain is an enthusiastic researcher and is always passionate to explore the new in the field of life sciences through some quality collaborative and interdisciplinary research.

Moringa gum exudates are mucoadhesive polymers derived from the stem of Miracle tree, M. oleifera. Even though Moringa gum has a wide range of applications in food and medicine, but due to tedious harvesting methods and less knowledge of physicochemical properties, its uses have been restricted to the research laboratories only due to lack of detailed knowledge about its structural and physicochemical characteristics. Therefore, in this study comprehensive characterization of the Moringa gum exudates to gain detailed knowledge of its structural, chemical and physical properties was performed. Being sparingly soluble in water, extracts of gum was prepared in different solvent systems using both hot and cold extraction methods. Further, deacetylation of gum was done to identify functional groups having central role in maintaining the structural integrity of the gum. The findings revealed that acetyl groups play important role in the structural integrity of the gum and its deacetylation resulted in formation of a mesh with scattered and fibrillar particles with reduced pore size (0.2 µm) than that of the aqueous gum (0.5 µm). This hydrocolloidal gum polymer was amorphous in nature and showed maximum thermal stability in alkaline solvent system. Carbohydrate derivatives constituted its major (>80%) part while other metabolites including terpenes and fatty acids were present in traces. The preliminary findings of this study have not only laid the foundation for its applications in preparation of drug formulations with sustained release but has also confirmed its bioligand and gelling properties. Moreover, the non-toxic nature and inherent medicinal properties of the gum make it an excellent substitute for its conventional/chemical counterparts in both food and therapeutic preparations.

Dr. Douglas McCloskey obtained his Ph.D. 2017 in bioengineering in the lab of Bernhard O. Palsson at the University of California, San Diego.  During his studies, he was awarded the prestigious Siebel’s Scholars Foundation grant.  Douglas McCloskey is currently a group leader at the Novo Nordisk Foundation (NNF) & Center for Biosustainability (CfB) at The Technical University of Denmark.  At the Center for Biosustainability (CfB), He is leading a group of automation engineers, software engineers, and analytical chemists to develop Big –Omics data generation workflows and leading a group of PhDs and Postdocs to develop advanced machine learning and biochemical modeling algorithms to learn from Big –Omics data.

Technological advances in high-resolution mass spectrometry (MS) vastly increased the number of samples that can be processed in a life science experiment, as well as volume and complexity of the generated data. To address the bottleneck of high-throughput data processing, we present SmartPeak (https://github.com/AutoFlowResearch/SmartPeak), an application that encapsulates advanced algorithms to enable fast, accurate, and automated processing of capillary electrophoresis–, gas chromatography–, and liquid chromatography (LC)–MS(/MS) data and high-pressure LC data for metabolomics, lipidomics, and fluxomics experiments. The application allows for an approximate 100-fold reduction in the data processing time compared to manual processing while enhancing quality and reproducibility of the results.

Dr. Omar Ramírez has graduated from the Autonomous University of Nuevo León (2011) and received a master’s degree (2015) at the Center for research and advanced studies of the National Polytechnic Institute; currently, he is finishing his Ph.D. degree (06/2021) at the same center. He has experience performing simulations of confined colloids, being one of the creators of two geometric algorithms that can simulate those systems. Involving high-performance computing, soft condensed matter, machine learning algorithms, and differential geometry. He also has experience in the automatization industry and with a wide range of programming languages.

The properties and behavior of colloids confined to move on curved surfaces offer a fertile ground for analysis since the geometric constraints induce specific features that are not available in flat spaces. Given their pertinence for biological and physicochemical processes, both with potential useful applications, the development of the concepts and methodology necessary for a deeper understanding of these unconventional systems is indeed an essential pursuit. The present study discusses a general and rigorous algorithm for the implementation of Brownian dynamics simulations that solves underlying difficulties and shortcomings inherent to conventional first-order schemes. Still based on the Ermak–McCammon recipe, our approach complements it with the higher-order geodesical projections of the elementary jumps generated on the associated tangent plane. This strategy, which warrants the locally isotropic propagation of non-interacting particles, is tested with a model system of colloidal particles interacting through a screened Coulomb potential while confined to move on ellipsoidal surfaces. This allows us to measure the effects prompted by the curvature gradient on the static and dynamic properties of this system. The varying curvature thus induces energetically favorable configurations in which the particles maximize their Euclidean distancing by crowding the regions with the largest Gaussian curvature, while withdrawing from those with the lowest. In turn, these inhomogeneous distributions provoke the anisotropic self-diffusion of the confined colloids, which is examined by exploiting the pertinent geodesic radial coordinates. The proficient methods under consideration thus allows dealing with the rich and remarkable new phenomena generated by any distinctive surface geometry.

Dr. Letha Chemmalil serves as an Associate Scientific Director at Bristol Myres Squibb in the Process Analytical Development group within the Biological Product Development division. Her prior affiliations include working for major biopharmaceutical companies such as Amgen, Genzyme, Seron, and others. In addition to leading process analytical technology (PAT), Letha’s other areas of expertise include, analytical method development and protein characterization utilizing Liquid Chromatography-mass spectrometry & matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry and Biophysical Characterization (circular dichroism, differential scanning calorimetry, The Fourier transform infrared spectroscopy, Fluorescence Spectroscopy, etc.). Her academic background is spanning in the disciplines of Chemistry and Chemical Engineering.

Process analytical technology (PAT) has been defined by the Food and Drug Administration (FDA) as a system for designing, analyzing, and controlling manufacturing through timely measurements to ensure final product quality. Based on quality-by-design (QbD) principles, real-time or near-realtime data monitoring is essential for timely control of critical quality attributes (CQAs) to keep the process in a state of control. To facilitate next-generation continuous bioprocessing, deployment of PAT tools for real-time monitoring is integral for process understanding and control. Real-time monitoring and control of CQAs is essential to keep the process within the design space and align with the guiding principles of QbD. The contents of this manuscript are pertinent to the online/atline monitoring of upstream titer and downstream product quality with timely process control. We demonstrated that a UPLC system interfaced with a process sample manager (UPLC-PSM) can be utilized to measure titer and CQAs directly from bioreactors and downstream unit operations, respectively. We established online titer measurements from fed-batch and perfusion-based alternating tangential flow (ATF) bioreactors as well as product quality assessments of downstream operations for real-time peak collection. This integrated, fully automated system for online data monitoring with feedback control is designed to achieve desired product quality.

Dr. Derek Rhoades studied chemistry at the University of California, San Diego (UCSD), where he received his doctoral degree after carrying out research in natural product total synthesis under the guidance of Professor K. C. Nicolaou. He continued to pursue his passion for synthetic organic and medicinal chemistry at Rice University and the Texas Medical Center, and recently reported the first complex natural product total syntheses at Baylor College of Medicine as an American Cancer Society postdoctoral fellow. He is currently conducting research in chemical biology at The Scripps Research Institute under the mentorship of Professor Jeffery W. Kelly.

The pladienolides are among the most complex and bioactive natural products known to target the spliceosome, an emerging therapeutic target for cancer and other ailments, including most recently SARS-CoV-2. A semisynthetic pladienolide analogue, H3B-8800, is currently in phase I clinical trials for hematological cancers, albeit through a process dependent on limited natural resources. Since the reported syntheses of pladienolides A and B are lengthy and tedious, there exists an urgent need to streamline the preparation of these medicinally valuable compounds. In addition, new tactics for efficient total syntheses of complex natural products, such as polyhydroxylated polyketides, represent an area of growing significance in the organic synthesis community. In this work, concise total syntheses of pladienolides A and B are described and expected to serve as a platform for designed pladienolides via a highly efficient process that procures these targets in drastically fewer chemical steps and higher overall yields than existing methods. In addition, this flexible route to stereodefined macrolides displays unique stereodivergence that permits entry to new chemical space for medicinal chemistry studies. Furthermore, this route obviates the use of common protecting groups typically deemed necessary for hydroxylated polyketide total synthesis endeavors. Finally, this synthetic strategy was applied to the first total synthesis of H3B-8800 with comparable efficiency to the reported semisynthesis.

Dr. Susana Porcel García received her B.Sc. in Chemistry at the University of Granada (Spain) in 2001. After a predoctoral stay (2001-2003) in the “Institut de Chimie des Substances Naturelles” (Gif-Sur-Yvette, France) with Dr. S. Arseniyadis she returned to Spain and completed her Ph.D.  (2007) under the supervision of Prof. A. M. Echavarren. Next, she pursued postdoctoral studies (2007-2010) at the “Laboratoire de Hétérochimie Fondamentale et Appliquée” (Universtiy of Toulouse, France) in the group of Dr. D. Bourissou. Finally, she joined the Institute of Chemistry at National Autonomous University of Mexico (UNAM) in September 2010 as a researcher.

The development of cross coupling processes with gold has long been elusive due to the high redox potential of the pair Au(I)/Au(III). However, in the last decade aryldiazonium salts has shown its ability to promote a stepwise Au(I) oxidation under photocatalyst dual protocols. In these processes, the photocatalyst promote the generation of an aryl radical, that enables a two single electron transfer oxidation. Interestingly, recently it has been shown that, in some instances just irradiation, heating or the addition of certain bases and ligands are enough to perform Au(I)/Au(III) oxidation. In this line, our group has shown that heating, or the addition of ascorbic acid are enough to initiate the radical sequence that end up with Au(III) species. These protocols avoid the need of using expensive cocatalysts and a light source. In this communication we present our results in this regard, that have been applied to the synthesis of alquilidenlactones, 3-arylindoles and 2H-chromenes.

Dr. Shimpi has crystal engineering background focused on pharmaceutical solids and ionic liquids. He works at Stockholm University where he is recognized nationally and internationally for his research contributions and achievements in pharmaceutical materials and synthesis of high purity ionic liquids.

A robust synthetic protocol for the preparation of a high-purity orthoborate-based phosphonium ionic liquid (IL), trihexyl(tetradecyl)phosphonium bis(oxalato)borate, [P_6,6,6,14][BOB] is reported. The IL with targeted minimum levels of boron-containing impurities, was synthesised using ultrapure reagents and thoroughly purifying intermediates before an aqueous-free metathesis reaction in dichloromethane, followed by sequential washings, solvent extraction and a vacuum treatment of the final product. It was found that commercially available ultra-pure (>99.999%) Li[BOB]·nH2O salts were not readily suitable for the synthesis of this IL, since a metastable transition anionic complex (TAC) of bis(hydroxy)oxalatoborate with oxalic acid, [B(C₂O₄)(OH)₂•(HOOC-COOH)]-, is also formed and passed into the ionic liquid together with [BOB]- in the course of the metathesis reaction with trihexyl(tetradecyl)phosphonium chloride. In contrary, Na[BOB] was found to be a more suitable reagent in the synthesis of this IL, because [BOB]– anions safely pass into the final IL without hydrolysis, when metathesis reactions are performed using aqueous-free media.

It was found that a high-purity [P_6,6,6,14][BOB]  has a considerably lower viscosity, a higher viscosity index and a wider electro-chemical window (ECW) as compared to those properties of the sample of [_P6,6,6,14][BOB] with 45 mol% of the TAC. Interestingly, [B(C₂O₄)(OH)₂•(HOOC-COOH)]- in the latter sample has almost completely converted into [BOB]- anions upon heating of the IL sample at 140 °C for 1 hour, as confirmed by both ¹¹B and ¹³C NMR. Therefore, in this work, apart from a well-optimised synthetic protocol for a high-purity [P_6,6,6,14][BOB], implications of boron-containing transition anionic complexes in tetraalkylphosphonium-orthoborate ILs used in different applications, such as crystal engineering and tribology, were highlighted.

Dr. Merlys Borges is a postdoctoral researcher at the Universidad Autónoma de Chile, where he develops his Fondecyt postdoctoral project. In this project, he conducts quantum-mechanical studies of perovskite solar cells. He is also a part-time professor at the Faculty of Chemistry and Biology from the University of Santiago de Chile (USACH). He worked as a postdoctoral researcher in the Theoretical Chemistry group of Dr. Gloria Cárdenas at the University of Santiago between September 2019 and March 2021. In this group, he carried out his doctoral thesis related to the quantum mechanical study of dyes for dye-sensitized solar cells (defended in August 2019). She is Cuban, obtaining in her country the degree of Bachelor of Radiochemistry. Once she graduated and before beginning her doctoral studies in Chile, she worked for more than four years in the radiopharmaceutical industry as a specialist at the Center for Isotopes of Cuba.

Porphyrins are macromolecules that play a fundamental role in our life. Its properties can be modified by substitution, formation of dyads, macrocycle expansion, and metallation. These changes can expand the versatility of this family of molecules and its possible applications in different fields. We investigate the push-pull effect for a set of dyads of chromophores formed by the substituted Zn(II)-porphyrin (P) and squaraine (SQ) fragments, which could be potential components of DSSCs. The methodologies TD-DFT and NEGF were employed to study the effect of electron-donating moieties, bound to one of the meso-positions of the porphyrin, on the optical and charge transport properties of dyads. The results show charge transfer bands with P→SQ transitions indicating that the porphyrin fragment is a better electron-donating moiety (push effect). The squaraine fragment is a better electron-withdrawing moiety (pull effect). Current−voltage calculations show that higher current values are obtained in the P→ SQ direction for dyads with amine moieties (e.g., D6 52.2 nA and D8 11.2 nA). Finally, we get that the formation reaction of the dyads is exergonic and thermodynamically favored, which suggests that all dyads could be synthesized.

Antoine Jay is a contractual researcher at Laboratory for Analysis and Architecture of Systems (LAAS) the French National Center for Scientific Research (CNRS) in Toulouse, France, in the team named Multiscale Modelisation of Materials. He is modeling the irradiation processes that destroy the electronic components: from the collision cascade to the electron-hole generation rate of defects. He has developed the activation-relaxation technique density functional theory (ARTn-DFT) coupling in order to obtain all the metastable configurations of defects and their flickering transition rate. Today, he also uses this new tool to simulate diffusion paths or surface reactions.

While the thermodynamic of a chemical reaction is governed by the knowledge of the reagents and products energies, its kinetic is governed by the relative energy of the intermediate unstable state called the saddle point. The potential energy surface of a given system has 3Natoms dimensions, and this saddle point is a maximum in one dimension, and a minimum in the 3N-1 others. Finding it is generally done using string methods such as the Climbing Image Nudge Elastic Band, implemented in most of the ab initio softwares.

During the talk, I will present an alternative method combining the Activation Relaxation Technique nouveau with ab initio softwares for the calculation of interatomic forces. This method requires 10 times less force calculations than NEB and is then 10 times faster. It is also 10 times more accurate (or more) than NEB, meaning that the forces at the saddle point decrease to zero much faster and are not limited to the definition of the tangent of the path. Finally, ARTn-DFT does not require the knowledge of the final atomic positions of the products: you can limit the input to the initial atomic positions of the reagents and let the algorithm finds all the possible products and their corresponding reaction barriers. It is then the most efficient technic to explore the PES and to find symmetric or winding paths, i.e. to simulate all the chimical reactions.

Dr. Arjun Saha received his Ph.D. in Physical/Computational Chemistry under the supervision of Prof. Krishnan Raghavachari in Indiana University Bloomington in 2016. He did his first postdoctoral training in Computational Chemistry at Johnson & Johnson (Janssen Pharmaceutical, San Diego, USA) from 2016 to 2018. Currently, he is a postdoctoral scientist in Prof. Arieh Warshel (2013 Chemistry Nobel laureate) group at the University of Southern California, Los Angeles. His research interests include a wide range of computational chemistry/biophysics topics ranging from small molecule catalysis for alternative energy sources, development of quantum chemical methods for a large system, exploration of chemical space and analysis high-throughput screening library through cheminformatics to Computer-aided drug discovery (FEP-based simulation) for neurodegenerative diseases, enzyme catalysis, design of covalent drugs and multiscale simulation of large biological motors.

Fragment-based Quantum Chemistry (FBQC) is an emerging field to envision application of Quantum Chemistry in simulating large biomolecular systems. In this talk, we will present our recent development of fragment-based quantum chemistry model MIM (Molecules-in-Molecules) with electrostatic embedding. The method is termed “EE-MIM (Electrostatically Embedded Molecules-in-Molecules)” and accounts for the missing electrostatic interactions in the subsystems resulting from fragmentation. Point charges placed at the atomic positions are used to represent the interaction of each subsystem with the rest of the molecule with minimal increase in the computational cost. We have carefully calibrated this model on a range of different sizes of clusters containing up to 57 water molecules. The fragmentation methods have been applied with the goal of reproducing the unfragmented total energy at the MP2/6-311G(d,p) level. We have further tested our method on challenging charged systems with stronger intermolecular interactions, viz. protonated ammonia clusters (containing up to 30 ammonia molecules). The observations are similar to water clusters with improved performance using embedded charges.