Theoretical and Computational Chemistry

Last Month

Chebyshev Matrix Product States with Canonical Orthogonalization for Spectral Functions of Many-Body Systems

Tong Jiang, Jiajun Ren, Zhigang Shuai

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Theoretical and Computational Chemistry

Using molecular dynamics simulation to study the polarization response of the liquid water interface to surface charge heterogeneity

Sucheol Shin, Adam Willard

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Theoretical and Computational Chemistry

A Favorable Path to Domain Separation in the Orange Carotenoid Protein

Mahmoud Sharawy, Natalia B. Pigni, Eric R. May, José A. Gascón

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Inorganic Chemistry

Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

Jordi Poater, Diego M. Andrada, Miquel Sola, Cina Foroutan-Nejad

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Theoretical and Computational Chemistry

RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

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Theoretical and Computational Chemistry

Generative Pre-Training from Molecules

Sanjar Adilov

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Catalysis

EnzymeML – a data exchange format for biocatalysis and enzymology

Jan Range, Colin Halupczok, Jens Lohmann, Neil Swainston, Carsten Kettner, Frank T. Bergmann, Andreas Weidemann, Ulrike Wittig, Santiago Schnell, Jürgen Pleiss

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Theoretical and Computational Chemistry

Evidence of sulfur centered hydrogen bond with sulfur atoms as a donor in aromatic thiols and aliphatic thiols on complexation with water using quantum mechanical methods

Arnav Paul, Renjith Thomas

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Catalysis

Reaction on a Rink: Kondo-Enhanced Heterogeneous Single-atom Catalysis

Xiangyang Li, Hong Gong, Qingfeng Zhuang, Bing Wang, Xiao Zheng, Jinlong Yang

187

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Theoretical and Computational Chemistry

Electrocatalytic CO2 hydrogenation to C2 based products through C–C coupling over Cu(100) nanocube

Shyama Charan Mandal, Biswarup Pathak

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Theoretical and Computational Chemistry

Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose…Nucleobase Lone-pair…π Contacts in Nucleic Acids.

Klaudia Mrazikova, Jiri Sponer, Vojtech Mlynsky, Pascal Auffinger, Holger Kruse

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Materials Chemistry

Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principles Understanding and Machine Learning

Shidang Xu, Pengfei Cai, Jiali Li, Xianhe Zhang, Xianglong Liu, Xiaonan Wang, Bin Liu

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Theoretical and Computational Chemistry

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

Billy J Williams-Noonan, Elizabeth Yuriev, David K Chalmers

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Organic Chemistry

Epoxidation and late-stage C-H functionalization by P450 TamI is mediated by variant heme-iron oxidizing species

Rosa V. Espinoza, Mark A. Maskeri, Aneta Turlik, Anjanay Nangia, Yogan Khatri, John Montgomery, Ken N. Houk, David H. Sherman

125

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Materials Chemistry

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury, Ayush Gupta, Christopher Bartel, Jason Munro, Shyam Dwaraknath, Matthew Horton, Kristin Persson

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Inorganic Chemistry

Aromatic, or Antiaromatic, That Is the Question:

Ben Joseph R Cuyacot, Cina Foroutan-Nejad

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Theoretical and Computational Chemistry

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Aleksandr Lykhin, Donald Truhlar, Laura Gagliardi

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Theoretical and Computational Chemistry

Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d^2-Metallocenes

Sakshi Nain, Rishu Khurana, Md. Ehesan Ali

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Theoretical and Computational Chemistry

Using wide biological pores to cap and contain the COVID-19 spike protein

G Sampath

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Theoretical and Computational Chemistry

A Machine Learning Approach to Calculate Electronic Couplings between Quasi-Diabatic Molecular Orbitals: The Case of DNA

Xin Bai, Xin Guo, Linjun Wang

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Biological and Medicinal Chemistry

Insights into the Importance of WPD-Loop Sequence for Activity and Structure in Protein Tyrosine Phosphatases

Ruidan Shen, Rory M. Crean, Keith J. Olsen, Teisha Richan, Tiago A. S. Brandão, Ryan D. Berry, Alex Tolman, J. Patrick Loria, Sean J. Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

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Theoretical and Computational Chemistry

Stacked Ensemble Machine Learning for Range-Separation Parameters

Cheng-Wei Ju, Ethan French, Nadav Geva, Alexander Kohn, Zhou Lin

159

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Theoretical and Computational Chemistry

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green

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Organic Chemistry

Sanitize It Yourself: human-based sanitization checker against machine-generated chemical structures

Naruki Yoshikawa, Kentaro Rikimaru, Kazuki Yamamoto

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Energy

Kinetically corrected Monte Carlo-molecular dynamics simulations of solid electrolyte interphase growth

Joseph W Abbott, Felix Hanke

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Catalysis

The Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

Stefano Artin Serapian, John Crosby, Matthew P. Crump, Marc W. van der Kamp

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Theoretical and Computational Chemistry

Determination of Kinetic Properties in Unimolecular Dissociation of Complex Systems from Graph-Theory Based Analysis of an Ensemble of Reactive Trajectories.

Ariel F. Perez-Mellor, Riccardo Spezia

129

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Physical Chemistry

Hydrogen evolution reaction on Co-Ni core-shell nanoclusters in different sizes: A DFT investigation from geometric structures to electronic structures

Light Directs Monomer Coordination in Catalyst-Free Grignard Photopolymerization

Eliot Woods, Alexandra Berl, Leanna Kantt, Christopher Eckdahl, Michael Wasielewski, Brandon E. Haines, Julia Kalow

234

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Theoretical and Computational Chemistry

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

Oskar Weser, Kai Guther, Khaldoon Ghanem, Giovanni Li Manni

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Theoretical and Computational Chemistry

InFrag: Using Attribution-based Explainability to Guide Deep Molecular Optimization

Pierre Wüthrich, Jun Jin Choong, Shinya Yuki

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Materials Chemistry

Photoluminescence and Electrochemiluminescence of Thermally Activated Delayed Fluorescence (TADF) Emitters Containing Diphenylphosphine Chalcogenide-Substituted Carbazole Donors

Shiv Kumar, Pauline Tourneur, Jonathan Adsetts, Michael Wong, Pachaiyappan Rajamalli, Dongyang Chen, Roberto Lazzaroni, Pascal Viville, David Cordes, Alexandra Slawin, Yoann Olivier, Jerome Cornil, Zhifeng Ding, Eli Zysman-Colman

345

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Theoretical and Computational Chemistry

Property-Optimized Gaussian Basis Sets for Lanthanides

Chemistry-Mediated Ostwald Ripening in Carbon-Rich C/O Systems at Extreme Conditions

Rebecca Lindsey, Nir Goldman, Laurence Fried, Sorin Bastea

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Theoretical and Computational Chemistry

Sensitivity of Molecular Dynamics Simulations to Equilibration Scheme: A Case Study of Bromodomain Protein BRD4-Ligand Complex System

Yunhui Ge, Gaetano Calabro, Christophe Bayly, David Mobley

379

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Chemical Engineering and Industrial Chemistry

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Timothy Duignan, Xiu Song Zhao

205

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Materials Chemistry

Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces

Jackson Wagner, Kelly Hunter, Francesco Paesani, Wei Xiong

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Materials Science

Tuning Valley Degeneracy with Band Inversion

Michael Y. Toriyama, Madison K. Brod, Lidia C. Gomes, Ferdaushi A. Bipasha, Badih A. Assaf, Elif Ertekin, G. Jeffrey Snyder

178

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Biological and Medicinal Chemistry

An in silico approach for structural and functional annotation of matrix protein of Nipah henipavirus: A protein functional analysis

Apurbo Kumar Paul, Abu Saim Mohammad Saikat

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Materials Chemistry

Anharmonic lattice dynamics of superionic lithium nitride

Gabriel Krenzer, Chang-Eun Kim, Kasper Tolborg, Benjamin Morgan, Aron Walsh

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Theoretical and Computational Chemistry

A Theoretical Analysis of Coherent Cross-Peaks in Polarization Selective 2DIR for Detection of Cross-α Fibrils

Dean Edun, Olivia Cracchiolo, Arnaldo Serrano

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Theoretical and Computational Chemistry

Filter feature selection for unsupervised clustering of designer drugs using DFT simulated IR spectra data

Kedan He

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Physical Chemistry

The Composition of Oxygen Functionals Groups at the Surface of Carbon-Based Graphitic Anode

Nadia Intan, Jim Pfaendtner

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Theoretical and Computational Chemistry

Chelator-based parameterization of the 12-6-4LJ molecular mechanics potential for more realistic metal ion-protein interactions

Paulius Kantakevičius, Calvin Mathiah, Linus Johannissen, Sam Hay

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Catalysis

Structural and Data Science-Driven Analysis to Assess Substrate Specificity of Diketopiperazine Reverse Prenyltransferase NotF: Cascade Biocatalytic Synthesis of (–)-Eurotiumin A

Samantha P. Kelly, Vikram V. Shende, Autumn R. Flynn, Qingyun Dan, Ying Ye, Janet L. Smith, Sachiko Tsukamoto, Matthew S. Sigman, David H. Sherman

388

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Physical Chemistry

Insights into the Binding and Covalent Inhibition Mechanism of PF-07321332 to SARS-CoV-2 Mpro

Son Tung Ngo, Trung Hai Nguyen, Nguyen Thanh Tung, Binh Khanh Mai

192

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Theoretical and Computational Chemistry

Model agnostic generation of counterfactual explanations for molecules

Geemi P Wellawatte, Aditi Seshadri, Andrew D White

729

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Polymer Science

Machine Learning Predictions of Drug Release from Polymeric Long Acting Injectables

Pauric Bannigan, Florian Häse, Matteo Aldeghi, Zeqing Bao, Alán Aspuru-Guzik, Christine Allen

165

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Physical Chemistry

A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems

Ingo Tischler, Florian Weik, Robert Kaufmann, Michael Kuron, Rudolf Weeber, Christian Holm

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Theoretical and Computational Chemistry

Nonadiabatic quantum dynamics of the coherent excited state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline

David Picconi

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Theoretical and Computational Chemistry

Modelling the structure and interactions of intrinsically disordered peptides with multiple-replica, metadynamics-based sampling methods and force-field combinations

Lunna Li, Tommaso Casalini, Paolo Arosio, Matteo Salvalaglio

181

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Theoretical and Computational Chemistry

How much entropy is contained in NMR relaxation parameters?

Falk Hoffmann, Frans A. A. Mulder, Lars V. Schäfer

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Catalysis

Using pH dependence for understanding mechanisms in electrochemical CO reduction

Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan

265

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Materials Chemistry

OLED from solution-processed crystalline poly(triazine imide)

David Burmeister, Ha Anh Tran, Johannes Müller, Michele Guerrini, Caterina Cocchi, Julian Plaickner, Michael Bojdys

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Physical Chemistry

PAH growth in flames and space: Formation of phenalenyl radical

Zachariah Levey, Benjamin Laws, Srivathsan Sundar, Klaas Nauta, Scott Kable, Gabriel da Silva, John Stanton, Timothy Schmidt

115

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Physical Chemistry

Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe

Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin Atsango, Zhe Ji, Thomas Markland, Steven Boxer

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Analytical Chemistry

Efficient simulation of arbitrary multi-component first-order binding kinetics for improved assay design and molecular assembly

Kyle Briggs, Mohamed Yassine Bouhamidi, Liqun He, Vincent Tabard-Cossa

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Theoretical and Computational Chemistry

Open-source Δ-quantum machine learning for medicinal chemistry

Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider

589

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Theoretical and Computational Chemistry

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

Zhuofan Shen, Shaoting Peng, William Glover

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Theoretical and Computational Chemistry

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Zhuofan Shen, William Glover

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Catalysis

Can Electric Field be a Descriptor of Catalytic Activity? A Case Study on Chorismate Mutase

Shakir Ali Siddqui, Kshatresh Dubey

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Theoretical and Computational Chemistry

Predicting spike protein NTD mutations of SARS-CoV-2 causing immune escape by molecular dynamics simulations

Liping Zhou, Leyun Wu, Cheng Peng, Yanqing Yang, Yulong Shi, Zhijian Xu, Weiliang Zhu

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Physical Chemistry

Actinic Wavelength Action Spectroscopy of the IO− Reaction Intermediate

Benjamin McKinnon, Samuel Marlton, Boris Ucur, Evan Bieske, Berwyck Poad, Stephen Blanksby, Adam Trevitt

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Catalysis

Identifying the true origins of selectivity in chiral phosphoric acid catalyzed N-acyl-azetidine desymmetrizations

Pier Alexandre Champagne

131

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Materials Chemistry

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

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Physical Chemistry

Exploring the Effects of Methylation on the CID of Protonated Lysine: A Combined Experimental and Computational Approach

Kenneth Lucas, Amy Chen, Megan Schubmehl, Kristopher J. Kolonko, George L. Barnes

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Theoretical and Computational Chemistry

Facet-Dependent Stability of Near-Surface Oxygen Vacancies and Excess Charge Localization at CeO2 Surfaces

Patricia Pérez-Bailac, Pablo G. Lustemberg, M. Verónica Ganduglia-Pirovano

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Theoretical and Computational Chemistry

Deep learning for industrial processes: Forecasting amine emissions from a carbon capture plant

Kevin Maik Jablonka, Charithea Charalambous, Eva Sanchez Fernandez, Georg Wiechers, Peter Moser, Juliana Monteiro, Berend Smit, Susana Garcia

152

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Catalysis

On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

Anand Mohan Verma, Marko Melander, Karoliina Honkala

289

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Polymer Science

Employing artificial neural networks to find reaction coordinates and pathways for self-assembly

Jörn Appeldorn, Simon Lemcke, Thomas Speck, Arash Nikoubashman

150

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Physical Chemistry

Oxygen Deficiencies in Titanium Oxide Clusters as Models for Bulk Defects

Lauren Heald, Jake Garcia, Scott Sayres

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Physical Chemistry

Intramolecular Charge Transfer in the Azathioprine Prodrug Quenches Intersystem Crossing to the Reactive Triplet State in 6-Mercaptopurine

Luis A. Ortiz-Rodríguez, Glesmarie Ortiz-Zayas, Marvin Pollum, Sean J. Hoehn, Steffen Jockusch, Carlos Crespo-Hernández

104

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Theoretical and Computational Chemistry

Breaking the aristotype: featurisation of polyhedral distortions in perovskite crystals

Kazuki Morita, Daniel Davies, Keith Butler, Aron Walsh

140

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Biological and Medicinal Chemistry

Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease

Shunzhou Wan, Agastya Bhati, Alexander Wade, Dario Alfe, Peter Coveney

146

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Catalysis

Origin of the different reactivity of the high-valent coinage-metal complexes [RCuIIIMe3]− and [RAgIIIMe3]− (R = allyl)

Thomas Auth, Christopher Johannes Stein, Richard A.J. O'Hair, Konrad Koszinowski

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Theoretical and Computational Chemistry

Molecular Environment Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems

Duvan Gonzalez, Luis Macaya, Esteban Vöhringer-Martinez

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Theoretical and Computational Chemistry

The amyloidogenic peptide amyloid beta(16-22) displays facet dependent conformation on metal surfaces

Kieran Somers, David Cheung

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Theoretical and Computational Chemistry

Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes

Debarati Bhattacharya, K. R. Shamasundar, Agapi Emmanouilidou

148

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Theoretical and Computational Chemistry

Fast Equilibration of Water between Buried Sites and Bulk by MD with Parallel Monte Carlo Water Moves on GPUs

Ido Ben-Shalom, Charles Lin, Brian Radak, Woody Sherman, Michael Gilson

193

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Physical Chemistry

Development and validation of AMBER-FB15-compatible force field parameters for phosphorylated amino acids

John P. Stoppelman, Tracey T. Ng, Paul S. Nerenberg, Lee-Ping Wang

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Theoretical and Computational Chemistry

Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

Marc Bianciotto, Paraskevi Gkeka, Daria B. Kokh, Rebecca Wade, Minoux Hervé

185

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Chemical Engineering and Industrial Chemistry

Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach

Vipul Mann, Venkat Venkatasubramanian

220

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Organometallic Chemistry

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

Jingru Lu, Sofia Donnecke, Irina Paci, David Leitch

528

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Organic Chemistry

Validation of the triplet ground state in a persistent derivative of Clar’s hydrocarbon

Leoš Valenta, Maximilian Mayländer, Pia Kappeler, Olivier Blacque, Tomáš Šolomek, Sabine Richert, Michal Juríček

539

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Organic Chemistry

Ligand-Metal Cooperation Enables C–C Activation Cross-Coupling Reactivity of Cyclopropyl Ketones

Michael Gilbert, Michael Trenerry, Victoria Longley, John Berry, Daniel Weix

357

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Organic Chemistry

The DP5 Probability, Quantification and Visualisation of Structural Uncertainty in Single Molecules

Alexander Howarth, Jonathan Goodman

384

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Theoretical and Computational Chemistry

Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory

Chenghan Li, Gregory A. Voth

225

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Theoretical and Computational Chemistry

Prediction of Interfacial Properties of High-Performance Polymers and Flattened CNT-Reinforced Composites using Molecular Dynamics

Prathamesh Deshpande, Matthew Radue, Prashik Gaikwad, Swapnil Bamane, Sagar Patil, William Pisani, Gregory Odegard

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Inorganic Chemistry

A Computational Protocol to Calculate the Phosphorescence Energy of Pt (II) Complexes: Is the lowest triplet excited state always involved in emission? A Comprehensive Benchmark Study

Prashant Kumar, Daniel Escudero

107

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Physical Chemistry

Triplet-to-Singlet Exciton Transfer in Hyperfluorescent OLED materials

Leonardo Evaristo de Sousa, Larissa dos Santos Born, Pedro Henrique de Oliveira Neto, Piotr de Silva

301

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Materials Chemistry

Control of Cu morphology on Ru-passivated and Ru-doped TaN Surfaces – promoting growth of 2D conducting copper for CMOS interconnects

Cara-Lena Nies, Suresh Kondati Natarajan, Michael Nolan

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Theoretical and Computational Chemistry

DFT insights into the bonding mechanism of five-membered aromatic heterocycles containing N, O, or S on Fe(110) surface

Le Minh Thong Pham, Thanh Khoa Phung, Viet Thang Ho

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Earth, Space, and Environmental Chemistry

Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

Sharma Yamijala, Ravindra Shinde, Kota Hanasaki, Zulfikhar Ali, Bryan Wong

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Theoretical and Computational Chemistry

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction

Spyridon Divanis, Adrian Frandsen, Tugce Kutlusoy, Jan Rossmeisl

193

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Theoretical and Computational Chemistry

Non-Hermitian Cavity Quantum Electrodynamics - Configuration Interaction Singles Approach for Polaritonic Structure with ab initio Molecular Hamiltonians

Jonathan McTague, Jonathan Foley

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Nanoscience

Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, Tim Mueller

125

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Theoretical and Computational Chemistry

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

652

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Materials Chemistry

Self-limiting Nitrogen/Hydrogen Plasma Radical Chemistry in Plasma-Enhanced Atomic Layer Deposition of Cobalt

Ji Liu, Hongliang Lu, David Wei Zhang, Michael Nolan

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Theoretical and Computational Chemistry

National Institutes of Health (NIH) Workshop on Reaction Informatics

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra

Fabio Urbina, Kushal Batra, Kevin Luebke, Jason White, Daniel Matsiev, Lori Olson, Jeremiah Malerich, Maggie Hupcey, Peter Madrid, Sean Ekins

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Organic Chemistry

Hydrazones in anion transporters: The detrimental effect of a second binding site

Luis Martínez-Crespo, Lau Halgreen, Márcio Soares, Igor Marques, Vítor Félix, Hennie Valkenier

303

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Theoretical and Computational Chemistry

The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores

Patrick Kimber, Pooja Goddard, Iain Wright, Felix Plasser

209

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Theoretical and Computational Chemistry

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

David M. Sanchez, Umberto Raucci, Todd J. Martínez

114

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Physical Chemistry

In silico all-atom approach to thermophoresis in aqueous solutions

Alejandro Diaz-Marquez, Guillaume STIRNEMANN

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Theoretical and Computational Chemistry

Effect of Mono-Vacant Defects on the Adsorption Properties of Deep Eutectic Solvents onto Hexagonal Boron-Nitride Nanoflakes

Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John Trant

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Physical Chemistry

EPR, time, irreversibility and causality

Umberto Lucia, Giulia Grisolia

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Catalysis

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Yumiao Ma, Zhaohong Wang

157

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Materials Science

Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective

Margarita Shepelenko, Anna Hirsch, Neta Varsano, Lia Addadi, Leeor Kronik, Leslie Leiserowitz

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Theoretical and Computational Chemistry

Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting

Zhenpei Zhou, Maximilian Springer, Weixiang Geng, Xinyue Zhu, Tianchun Li, Manman Li, Yu Jing, Thomas Heine

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Theoretical and Computational Chemistry

Screening Of Zinc Database Against Streptococcal Cysteine Protease Enzyme For Identification Of Novel Group A Streptococcus Inhibitors

Ratul Bhowmik, Ranajit Nath, Ratna Roy

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Polymer Science

Effects of molecular design parameters on plasticizer performance in poly(vinyl chloride): a comprehensive molecular simulation study

Dongyang Li, Kushal Panchal, Naveen Kumar Vasudevan, Roozbeh Mafi, Li Xi

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