Lista de obras - Diptarka Hait - Dominio Público Uruguay

A hybrid memory kernel approach for condensed phase non-adiabatic dynamics.

artículo científico publicado en 2017

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

artículo científico publicado en 2020

Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

scientific article published on 01 October 2019

Bimolecular Reaction Dynamics in the Phenyl-Silane System: Exploring the Prototype of a Radical Substitution Mechanism

scientific article published on 27 August 2018

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

artículo científico publicado en 2020

Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases

artículo científico publicado en 2019

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

scientific article published on 01 May 2018

Condensed phase electron transfer beyond the Condon approximation

artículo científico publicado en 2016

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

artículo científico publicado en 2018

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

scientific article published on 17 February 2020

Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy

artículo científico publicado en 2023

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

artículo científico publicado en 2020

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach

scientific article published on 17 January 2020

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values.

artículo científico publicado en 2018

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

artículo científico publicado en 2018

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

scientific article published on 02 April 2020

Prediction of Excited-State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach

scientific article published on 20 June 2016

Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware

artículo científico publicado en 2022

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

artículo científico publicado en 2022

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

artículo científico publicado en 2021

The Ground State Electronic Energy of Benzene

artículo científico publicado en 2020

Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

artículo científico publicado en 2020

Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2

scientific article published on 01 March 2019

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds

scientific article published on 11 September 2019

Lista de obras de Diptarka Hait

A hybrid memory kernel approach for condensed phase non-adiabatic dynamics.

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

Bimolecular Reaction Dynamics in the Phenyl-Silane System: Exploring the Prototype of a Radical Substitution Mechanism

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Condensed phase electron transfer beyond the Condon approximation

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn-Sham Approach

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values.

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

Prediction of Excited-State Energies and Singlet-Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach

Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware

Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

The Ground State Electronic Energy of Benzene

Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H2

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds