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27th CRSI National Symposium in Chemistry

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

Theoretical and Computational Chemistry

Modified Born-Lande equation to calculate the lattice energy: A theoretical treatise

Molecular dynamics investigation of mixtures of water and deep eutectic solvent

Classical Description of Molecular Attoclock to Simulate Coupled Electron-Nuclear Dynamics of H2 Molecule

Hierarchical Non-covalent Interactions between Molecules Stabilize Multicomponent Co-crystals

STABILITY AND BONDING ANALYSIS OF CARBENE-BORYLENE BONDED DINITROGEN COMPLEXES - A DEEPER INSIGHT

Theoretical Exploration of Multi-Diels-Alder reaction on neutral & Li+-encapsulated C60 fullerenes

Periodic Table revisited - Necessity of rules

Spin-Polarized Electrical Transport in Transition Metal Encapsulated C20 Fullerenes: A Theoretical Account

Computational Exploration of Mechanistic Avenues in Metal-Free CO2 Activation by Disilyne Bisphosphine Adduct and Disilenes

Development of Structure-Based Polyelectrolyte Theory Helps Capturing Ion-Environment Dependence of Viral RNA Pseudoknot of SARS-CoV-2

Molecular Modeling Studies on Pyridinone Derivatives as Non Nucleosides Reverse Transcriptase Inhibitors (NNRTIs) of HIV-1

RNA-protein recognition mechanism in immunodeficiency viruses Amrita Chakraborty, Sangram Prusty, Raju Sarkar, Susmita Roy*

Dynamic Influence of Electric Double layer in Electron Transfer Reaction

Importance of Non-covalent Interactions in Gold Catalyzed Reactions: A Computational Study

THEORETICAL INSIGHTS INTO THE ATMOSPHERIC REACTION OF t-BUTANOL WITH OH RADICAL AND OZONE FORMATION POTENTIAL

Designing C6N6/C2N van der Waals heterostructures for photogenerated charge carrier separation

DFT based Engineering and Competitive Reactivity of SO2 and NO2 with N-heterocylic Carbene: A Mechanistic Study

Molecular Modelling of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes for Fuel Cell Applications

Quantum Chemical Study of Copper Clusters for Three-Way Catalyst

Escape kinetics of active Janus particles from a circular cavity

Formation of Metallic Polyferrocene Chains under Pressure

Co-N2 Vs Co-H2: AN INSIGHT INTO THE BONDING ANALYSIS OF SIGMA COMPLEXES

Interactions Determining the Structural Integrity of the Trimer of Plant Light Harvesting Complex in Lipid Membranes

Artificial Intelligence for Chemical Sciences

Dehydration induced dynamical heterogeneity and ordering mechanism of lipid bilayers