List of works - Wenjian Liu

A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.

scientific article published in January 2012

Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications

scientific article published on 10 February 2020

Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory

scientific article published on 01 October 2020

BDF: A relativistic electronic structure program package

scientific article published on 01 February 2020

Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor

scientific article published on 01 April 2013

Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules ⬇️

scientific article published on July 21, 2013

Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

scientific article published on March 2009

Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2)

scientific article published on 01 April 2002

Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI.

scientific article

Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization

scientific article published on 07 May 2019

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions

scientific article published on 9 May 2016

Erratum: "Essentials of relativistic quantum chemistry" [J. Chem. Phys. 152, 180901 (2020)]

scientific article published on 01 June 2020

Erratum: "Going beyond 'no-pair relativistic quantum chemistry'" [J. Chem. Phys. 139, 014108 (2013)].

scientific article published in January 2016

Essentials of relativistic quantum chemistry

scientific article published on 01 May 2020

Exact two-component Hamiltonians revisited

scientific article published on 01 July 2009

Exact two-component relativistic energy band theory and application

scientific article published in January 2016

Exact two-component relativistic theory for NMR parameters: general formulation and pilot application

scientific article published in November 2012

Exact two-component relativistic theory for nuclear magnetic resonance parameters

scientific article published on 01 August 2009

Excited states of OsO4: a comprehensive time-dependent relativistic density functional theory study

scientific article published on 01 February 2010

Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+.

scientific article published in January 2005

First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels

scientific article published in December 2014

First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

scientific article

Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches

scientific article published on 01 April 2009

Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach.

scientific article published in February 2007

Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals

scientific article published in December 2009

Further Development of iCIPT2 for Strongly Correlated Electrons

scientific article published on 07 January 2021

Going beyond "no-pair relativistic quantum chemistry"

scientific article published on 01 July 2013

He@Mo6Cl8F6: A Stable Complex of Helium

Ideas of relativistic quantum chemistry

scientific article published on 10 July 2010

Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory

scientific article published in July 2006

Iterative Configuration Interaction with Selection

scientific article published on 16 March 2020

Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of "From Fragments to Molecule".

scientific article published on 29 September 2011

Localization of molecular orbitals: from fragments to molecule

scientific article

Localization of open-shell molecular orbitals via least change from fragments to molecule.

scientific article published in March 2017

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

scientific article published in September 2007

New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application

scientific article

On the spin separation of algebraic two-component relativistic Hamiltonians

scientific article published in October 2012

On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties.

scientific article published in August 2014

Perspectives of relativistic quantum chemistry: the negative energy cat smiles

scientific article published on 14 November 2011

Publisher's Note: "Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)]

scientific article published on 01 July 2009

Quasirelativistic theory equivalent to fully relativistic theory

scientific article published on 01 December 2005

Quasirelativistic theory. II. Theory at matrix level

scientific article published on 01 March 2007

Relativistic GVVPT2 multireference perturbation theory description of the electronic states of Y2 and Tc2.

scientific article

Relativistic explicit correlation: coalescence conditions and practical suggestions.

scientific article published in April 2012

Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.

scientific article published in July 2009

Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals

scientific article published on 01 October 2014

Relativistic time-dependent density functional theories

scientific article published on 01 June 2018

Role of Planar Conformations in Aggregation Induced Spectral Shifts of Supermolecular Oligofluorenols in Solutions and Films: A Combined Experimental and MD/TD-DFT Study

scientific article published on 20 July 2015

Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer

scientific article published on 25 November 2014

Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit coupling

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

scientific article published in August 2010

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

scientific article published on 01 April 2011

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

scientific article

Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules

scientific article published on 01 April 2019

The Ground State Electronic Energy of Benzene

scientific article published on 06 October 2020

Theoretical and numerical assessments of spin-flip time-dependent density functional theory.

scientific article published on January 2012

Theoretical study of the low-lying electronic excited states for molecular aggregates

Time-dependent four-component relativistic density functional theory for excitation energies

scientific article published in October 2004

Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation

scientific article published in October 2005

Towards near-infrared chiroptically switching materials: theoretical and experimental studies on viologen-containing 1,1'-binaphthyls.

scientific article published in June 2008

Towards understanding the color change of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide during gamma irradiation: an experimental and theoretical study

scientific article published in September 2014

iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces

scientific article published on 27 July 2021

iCI: Iterative CI toward full CI.

scientific article published on 14 January 2016

iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces

scientific article published on 10 November 2021

iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem

scientific article published on 09 July 2021

iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT

scientific article published on 11 October 2018

iVI: An iterative vector interaction method for large eigenvalue problems.

scientific article published on 10 August 2017

List of works by Wenjian Liu

A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments.

Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications

Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory

BDF: A relativistic electronic structure program package

Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor

Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules ⬇️

Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At).

Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2)

Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI.

Computer-Guided Discovery of a pH-Responsive Organic Photocatalyst and Application for pH and Light Dual-Gated Polymerization

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions

Erratum: "Essentials of relativistic quantum chemistry" [J. Chem. Phys. 152, 180901 (2020)]

Erratum: "Going beyond 'no-pair relativistic quantum chemistry'" [J. Chem. Phys. 139, 014108 (2013)].

Essentials of relativistic quantum chemistry

Exact two-component Hamiltonians revisited

Exact two-component relativistic energy band theory and application

Exact two-component relativistic theory for NMR parameters: general formulation and pilot application

Exact two-component relativistic theory for nuclear magnetic resonance parameters

Excited states of OsO4: a comprehensive time-dependent relativistic density functional theory study

Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+.

First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels

First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches

Four-component relativistic theory for nuclear magnetic shielding constants: the orbital decomposition approach.

Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals

Further Development of iCIPT2 for Strongly Correlated Electrons

Going beyond "no-pair relativistic quantum chemistry"

He@Mo6Cl8F6: A Stable Complex of Helium

Ideas of relativistic quantum chemistry

Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory

Iterative Configuration Interaction with Selection

Linear-Scaling Time-Dependent Density Functional Theory Based on the Idea of "From Fragments to Molecule".

Localization of molecular orbitals: from fragments to molecule

Localization of open-shell molecular orbitals via least change from fragments to molecule.

Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule".

New Experimental NMR Shielding Scales Mapped Relativistically from NSR: Theory and Application

On the spin separation of algebraic two-component relativistic Hamiltonians

On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties.

Perspectives of relativistic quantum chemistry: the negative energy cat smiles

Publisher's Note: "Four-component relativistic theory for NMR parameters: unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)]

Quasirelativistic theory equivalent to fully relativistic theory

Quasirelativistic theory. II. Theory at matrix level

Relativistic GVVPT2 multireference perturbation theory description of the electronic states of Y2 and Tc2.

Relativistic explicit correlation: coalescence conditions and practical suggestions.

Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.

Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals

Relativistic time-dependent density functional theories

Role of Planar Conformations in Aggregation Induced Spectral Shifts of Supermolecular Oligofluorenols in Solutions and Films: A Combined Experimental and MD/TD-DFT Study

Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer

Spectroscopic constants of gold and eka-gold (element 111) diatomic compounds: The importance of spin–orbit coupling

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation.

Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules

The Ground State Electronic Energy of Benzene

Theoretical and numerical assessments of spin-flip time-dependent density functional theory.

Theoretical study of the low-lying electronic excited states for molecular aggregates

Time-dependent four-component relativistic density functional theory for excitation energies

Time-dependent quasirelativistic density-functional theory based on the zeroth-order regular approximation

Towards near-infrared chiroptically switching materials: theoretical and experimental studies on viologen-containing 1,1'-binaphthyls.

Towards understanding the color change of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide during gamma irradiation: an experimental and theoretical study

iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces

iCI: Iterative CI toward full CI.

iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces

iOI: An Iterative Orbital Interaction Approach for Solving the Self-Consistent Field Problem

iVI-TD-DFT: An iterative vector interaction method for exterior/interior roots of TD-DFT

iVI: An iterative vector interaction method for large eigenvalue problems.