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Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

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Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Synthesis of 3,3-disubstituted oxindoles by one-pot integrated Brønsted base-catalyzed trichloroacetimidation of 3-hydroxyoxindoles and Brønsted acid-catalyzed nucleophilic substitution reaction

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Assessment of Intra- and Intermolecular Effects by Computational NMR