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List of works by Arteum D Bochevarov

A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions.

scientific article published in August 2004

Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations

scientific article published on 20 March 2020

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

scientific article

Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC.

scientific article

Generation of Tautomers Using Micro-p Ka's

scientific article published on 04 June 2019

Hybrid correlation models based on active-space partitioning: Correcting second-order Møller–Plesset perturbation theory for bond-breaking reactions

scientific article published on 15 June 2005

Hybrid correlation models based on active-space partitioning: Seeking accurate O(N5) ab initio methods for bond breaking

scientific article published on 7 August 2006

Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions.

scientific article

Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups.

scientific article published on 29 November 2016

Parameterization of a B3LYP Specific Correction for Noncovalent Interactions and Basis Set Superposition Error on a Gigantic Data Set of CCSD(T) Quality Noncovalent Interaction Energies ⬇️

scientific article published on March 8, 2011

Pattern-free generation and quantum mechanical scoring of ring-chain tautomers

scientific article published on 24 August 2020

Prediction of 57Fe Mössbauer Parameters by Density Functional Theory: A Benchmark Study ⬇️

scientific article published on November 9, 2010

The densities produced by the density functional theory: comparison to full configuration interaction

scientific article published on 01 January 2008

The electron and nuclear orbitals model: current challenges and future prospects

scientific article published on 10 January 2004

Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory.

scientific article published on 22 January 2018

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