UB Paderborn / Katalog / Suche / in CDI

Theoretical investigations of electronic spectra of silver atom using all-electron scalar relativistic basis

AIP advances, 2022-12, Vol.12 (12), p.125019-125019-7

2022

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Theoretical Studies of the Ground and Excited State Structures of Stilbene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (39), p.9424-9434

2013

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A Fock space coupled cluster based probing of the single- and double-ionization profiles for the poly-cyclic aromatic hydrocarbons and conjugated polyenes

The Journal of chemical physics, 2021-03, Vol.154 (11), p.114106-114106

2021

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Description of the Methylene Amidogene Radical and Its Anion with an Economical Treatment of Correlation Effects Using Density Functional Theory Orbitals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (2), p.543-558

2021

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Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules

Journal of chemical sciences (Bangalore, India), 2023-07, Vol.135 (3), Article 69

2023

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Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states

The Journal of chemical physics, 2011-08, Vol.135 (8), p.084118-084118-10

2011

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Fock-space multireference coupled cluster calculations of Auger energies of noble gas elements using relativistic spinors

The Journal of chemical physics, 2019-08, Vol.151 (7), p.074114-074114

2019

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Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States

Chemphyschem, 2011-10, Vol.12 (15), p.2791-2797

2011

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Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals

The Journal of chemical physics, 2020-06, Vol.152 (24), p.244105-244105

2020

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Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller-Plesset perturbation theory

The Journal of chemical physics, 2008-04, Vol.128 (14), p.144304-144304

2008

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State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

Journal of computational chemistry, 2015-05, Vol.36 (12), p.907-925

2015

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A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

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Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (29), p.5897-5916

2016

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Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

The Journal of chemical physics, 2010-01, Vol.132 (3), p.034105-034105-18

2010

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Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces

The Journal of chemical physics, 2016-09, Vol.145 (12), p.124303-124303

2016

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Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree

Molecular physics, 2017-11, Vol.115 (21-22), p.2789-2806

2017

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A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene’s voids

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034111-034111

2017

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Communication: Viewing the ground and excited electronic structures of platinum and its ion through the window of relativistic coupled cluster method

The Journal of chemical physics, 2017-01, Vol.146 (1), p.011102-011102

2017

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Four-Component Relativistic State-Specific Multireference Perturbation Theory with a Simplified Treatment of Static Correlation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-02, Vol.121 (7), p.1487-1501

2017

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Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure

The Journal of chemical physics, 2017-02, Vol.146 (6), p.064111-064111

2017

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A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds

Physical chemistry chemical physics : PCCP, 2017-08, Vol.19 (33), p.22282-2231

2017

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Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

Journal of computational chemistry, 2015-10, Vol.36 (26), p.1954-1972

2015

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Multireference perturbation theory with improved virtual orbitals for radicals: More degeneracies, more problems

International journal of quantum chemistry, 2019-02, Vol.119 (4), p.n/a

2019

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State-specific multireference perturbation theory: development and present status

Wiley interdisciplinary reviews. Computational molecular science, 2016-05, Vol.6 (3), p.266-291

2016

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Revisiting the 'cis-effect' in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods

Molecular physics, 2014-12, Vol.112 (24), p.3206-3224

2014

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Theoretical investigations of electronic spectra of silver atom using all-electron scalar relativistic basis

Theoretical Studies of the Ground and Excited State Structures of Stilbene

A Fock space coupled cluster based probing of the single- and double-ionization profiles for the poly-cyclic aromatic hydrocarbons and conjugated polyenes

Description of the Methylene Amidogene Radical and Its Anion with an Economical Treatment of Correlation Effects Using Density Functional Theory Orbitals

Geometrical structure and stability of buckminsterfullerene complexes containing mono- and poly-atomic molecules

Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states

Fock-space multireference coupled cluster calculations of Auger energies of noble gas elements using relativistic spinors

Ab Initio Multireference Investigation of Disjoint Diradicals: Singlet versus Triplet Ground States

Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals

Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller-Plesset perturbation theory

State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

A simplified account of the correlation effects to bond breaking processes: The Brillouin-Wigner perturbation theory using a multireference formulation

Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory

Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

Relativistic state-specific multireference coupled cluster theory description for bond-breaking energy surfaces

Description of C2 dissociation using a naive treatment of dynamical correlation in the presence of quasidegeneracy of varying degree

A confinement induced spectroscopic study of noble gas atoms using equation of motion architecture: Encapsulation within fullerene’s voids

Communication: Viewing the ground and excited electronic structures of platinum and its ion through the window of relativistic coupled cluster method

Four-Component Relativistic State-Specific Multireference Perturbation Theory with a Simplified Treatment of Static Correlation

Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure

A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds

Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

Multireference perturbation theory with improved virtual orbitals for radicals: More degeneracies, more problems

State-specific multireference perturbation theory: development and present status

Revisiting the 'cis-effect' in 1,2-difluoro derivatives of ethylene and diazene using ab initio multireference methods

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