Lista de obras - Wenjian Liu - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 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

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

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 2016

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

artículo científico publicado en 2020

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

artículo científico publicado en 2016

Essentials of relativistic quantum chemistry

artículo científico publicado en 2020

Exact two-component Hamiltonians revisited

artículo científico publicado en 2009

Exact two-component relativistic energy band theory and application

artículo científico publicado en 2016

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

artículo científico publicado en 2012

Exact two-component relativistic theory for nuclear magnetic resonance parameters

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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

artículo científico publicado en 2005

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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.

artículo científico publicado en 2007

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

artículo científico publicado en 2009

Further Development of iCIPT2 for Strongly Correlated Electrons

artículo científico publicado en 2021

Going beyond "no-pair relativistic quantum chemistry"

artículo científico publicado en 2013

He@Mo6Cl8F6: A Stable Complex of Helium

Ideas of relativistic quantum chemistry

artículo científico publicado en 2010

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

artículo científico publicado en 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".

artículo científico publicado en 2011

Localization of molecular orbitals: from fragments to molecule.

artículo científico publicado en 2014

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

artículo científico publicado en 2017

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

artículo científico publicado en 2007

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

artículo científico publicado en 2014

On the spin separation of algebraic two-component relativistic Hamiltonians

artículo científico publicado en 2012

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

artículo científico publicado en 2014

Perspectives of relativistic quantum chemistry: the negative energy cat smiles

artículo científico publicado en 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)]

artículo científico publicado en 2009

Quasirelativistic theory equivalent to fully relativistic theory

artículo científico publicado en 2005

Quasirelativistic theory. II. Theory at matrix level

artículo científico publicado en 2007

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

artículo científico publicado en 2014

Relativistic explicit correlation: coalescence conditions and practical suggestions.

artículo científico publicado en 2012

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

Sublinear scaling quantum chemical methods for magnetic shieldings in large molecules

artículo científico publicado en 2019

The Ground State Electronic Energy of Benzene

artículo científico publicado en 2020

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

artículo científico publicado en 2012

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

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

artículo científico publicado en 2004

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

artículo científico publicado en 2005

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

artículo científico publicado en 2008

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

artículo científico publicado en 2014

iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces

scientific article published on 27 July 2021

iCI: Iterative CI toward full CI.

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Lista de obras de 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

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.