UB Paderborn / Katalog / Suche / in CDI

Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5509-5529

2021

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The DIRAC code for relativistic molecular calculations

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104

2020

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Electron correlation within the relativistic no-pair approximation

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074104-074104

2016

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Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

The Journal of chemical physics, 2024-05, Vol.160 (20)

2024

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On the universality of the long-/short-range separation in multiconfigurational density-functional theory

The Journal of chemical physics, 2007-02, Vol.126 (7), p.074111-074111

2007

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115

2020

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The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

The Journal of chemical physics, 2020-04, Vol.152 (13), p.134113-134113

2020

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A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

The Journal of chemical physics, 2008-07, Vol.129 (3), p.034109-034109-14

2008

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Theoretical study on ThF+, a prospective system in search of time-reversal violation

New journal of physics, 2015-04, Vol.17 (4), p.43005

2015

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An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models

The Journal of chemical physics, 2022-05, Vol.156 (17), p.174102-174102

2022

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Multi-configuration time-dependent density-functional theory based on range separation

The Journal of chemical physics, 2013-02, Vol.138 (8), p.084101-084101

2013

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Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

Chemical physics letters, 2012-04, Vol.531, p.229-235

2012

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Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenolate in Water

Journal of chemical theory and computation, 2022-10, Vol.18 (10), p.6231-6239

2022

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Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

The Journal of chemical physics, 2010-01, Vol.132 (1), p.014108-014108

2010

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Exploration of H 2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

Physical chemistry chemical physics : PCCP, 2018-01, Vol.20 (2), p.794-801

2018

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Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (15), p.8048-8059

2020

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Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory

The Journal of chemical physics, 2009-09, Vol.131 (12), p.124119-124119

2009

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Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

International journal of quantum chemistry, 2009, Vol.109 (10), p.2091-2112

2009

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Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

Physical review. A, Atomic, molecular, and optical physics, 2013-08, Vol.88 (2), Article 022516

2013

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Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

Molecular physics, 2013-07, Vol.111 (9-11), p.1373-1381

2013

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Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2203-2213

2016

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Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Molecular physics, 2015-07, Vol.113 (13-14), p.2026-2045

2015

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Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

The Journal of chemical physics, 2011-07, Vol.135 (3), p.034116-034116-8

2011

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Spin–orbit coupling in actinide cations

Chemical physics letters, 2012-09, Vol.546, p.58-62

2012

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Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)

The Journal of chemical physics, 2008-01, Vol.128 (1), p.014108-014108

2008

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Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures

The DIRAC code for relativistic molecular calculations

Electron correlation within the relativistic no-pair approximation

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

On the universality of the long-/short-range separation in multiconfigurational density-functional theory

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

A direct relativistic four-component multiconfiguration self-consistent-field method for molecules

Theoretical study on ThF+, a prospective system in search of time-reversal violation

An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models

Multi-configuration time-dependent density-functional theory based on range separation

Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenolate in Water

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

Exploration of H 2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

Remarkable reversal of 13C-NMR assignment in d1, d2 compared to d8, d9 acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations

Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory

Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory

Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

Spin–orbit coupling in actinide cations

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)

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