Lista de obras - Roland Lindh - Dominio Público Uruguay

2MOLCAS as a development platform for quantum chemistry software

artículo científico publicado en 2004

A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+

artículo científico publicado en 1987

A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation

A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6

artículo científico publicado en 2007

A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

artículo científico publicado en 2010

A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules

artículo científico publicado en 2008

A non-linear approach to configuration interaction

artículo científico publicado en 1987

A surface hopping algorithm for nonadiabatic minimum energy path calculations

artículo científico publicado en 2015

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

A theoretical study of the 21Ag← 11Agtwo-photon transition and its vibronic band intrans-stilbene

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

artículo científico publicado en 2009

Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au).

artículo científico publicado en 2013

Ab initio investigation on the chemical origin of the firefly bioluminescence

Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

artículo científico publicado en 2007

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

artículo científico publicado en 2008

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

artículo científico publicado en 2014

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U).

artículo científico publicado en 2007

An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN

artículo científico publicado en 1988

An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios

artículo científico publicado en 1991

Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings.

artículo científico publicado en 2016

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

artículo científico publicado en 2022

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

artículo científico publicado en 2017

Analytic derivatives for the Cholesky representation of the two-electron integrals

artículo científico publicado en 2008

Analytic high-order Douglas-Kroll-Hess electric field gradients

Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

artículo científico publicado en 2012

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

artículo científico publicado en 2016

Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations

artículo científico publicado en 2004

Analytical gradients of a state average MCSCF state and a state average diagnostic

artículo científico publicado en 2001

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

artículo científico publicado en 2014

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

artículo científico publicado en 2015

Approaches to the Tricritical Point in Quasibinary Fluid Mixtures

artículo científico publicado en 1984

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

artículo científico publicado en 2012

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

scientific article published on 01 April 2009

Attractive electron-electron interactions within robust local fitting approximations

artículo científico publicado en 2013

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

artículo científico publicado en 2018

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

artículo científico publicado en 2020

Basis set representation of the electron density at an atomic nucleus

Björn O. Roos: 1937-2010 mentor, colleague, innovator

artículo científico publicado en 2011

Bj�rn?s top ten

artículo científico publicado en 2003

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

artículo científico publicado en 2010

Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

artículo científico publicado en 2012

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

artículo científico publicado en 2018

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

artículo científico publicado en 2011

Chemiluminescence of 1,2-Dioxetane. Reaction Mechanism Uncovered

artículo científico publicado en 2007

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

artículo científico publicado en 2012

Cholesky Decomposition Techniques in Electronic Structure Theory

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

artículo científico publicado en 2010

Comment on “Density functional theory study of 1,2-dioxetanone decomposition in condensed phase”

artículo científico publicado en 2012

Communication: Theoretical prediction of the structure and spectroscopic properties of the X̃ and Ã states of hydroxymethyl peroxy (HOCH2OO) radical

artículo científico publicado en 2013

Computation of conical intersections by using perturbation techniques

artículo científico publicado en 2005

Computational Photochemistry and Photophysics: the state of the art

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

artículo científico publicado en 2015

Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

artículo científico publicado en 2015

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

artículo científico publicado en 2004

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

artículo científico publicado en 2012

Density fitting with auxiliary basis sets from Cholesky decompositions

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

artículo científico publicado en 2012

Dynamical Insights into the Decomposition of 1,2-Dioxetane

artículo científico publicado en 2017

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

artículo científico publicado en 2019

Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

artículo científico publicado en 2011

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

artículo científico publicado en 2008

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

artículo científico publicado en 2011

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

scientific article published on 01 July 2020

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

artículo científico publicado en 2020

Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes

artículo científico publicado en 1995

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

scientific article published on 12 December 2018

Foreword

artículo científico publicado en 2011

Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts

artículo científico publicado en 2020

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

artículo científico publicado en 2017

How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry

scientific article published on 21 December 2018

Hybrid QM/MM simulations of the obelin bioluminescence and fluorescence reveal an unexpected light emitter.

artículo científico publicado en 2014

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

scholarly article by Francesco Aquilante et al published 2 February 2017 in Molecular Physics

Introduction

Linear scaling multireference singles and doubles configuration interaction

artículo científico publicado en 2008

Local properties of quantum chemical systems: the LoProp approach

artículo científico publicado en 2004

Location of Two Seams in the Proximity of the C2v ππ* Minimum Energy Path of Formaldehyde

artículo científico publicado en 2009

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

artículo científico publicado en 2007

Low-rank configuration interaction with orbital optimization - the LR SCF approach

artículo científico publicado en 1988

MOLCAS 7: the next generation

artículo científico publicado en 2010

MOLCAS-a software for multiconfigurational quantum chemistry calculations

scholarly article by Francesco Aquilante et al published 13 September 2012 in Wiley Interdisciplinary Reviews: Computational Molecular Science

MOLCAS: a program package for computational chemistry

scholarly article by Gunnar Karlström et al published October 2003 in Computational Materials Science

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set

artículo científico publicado en 2004

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

artículo científico publicado en 2013

Mechanism of activated chemiluminescence of cyclic peroxides: 1,2-dioxetanes and 1,2-dioxetanones

artículo científico publicado en 2017

Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene

artículo científico publicado en 2016

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

artículo científico publicado en 2015

Molecular and Electronic Structure of Re2Br4(PMe3)4.

artículo científico publicado en 2016

Molecular integrals by numerical quadrature. I. Radial integration

Multi-electron integrals

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

artículo científico publicado en 2011

Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence

artículo científico publicado en 2011

New General Tools for Constrained Geometry Optimizations

artículo científico publicado en 2005

New Relativistic ANO Basis Sets for Transition Metal Atoms

artículo científico publicado en 2005

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

artículo científico publicado en 2008

New relativistic ANO basis sets for actinide atoms

artículo científico publicado en 2005

Non-radiative decay and fragmentation in water molecules after 1a1 -14a1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

artículo científico publicado en 2020

Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs

artículo científico publicado en 2012

Nuclear Quadrupole Moment of119Sn

On the photophysics and photochemistry of the water dimer

artículo científico publicado en 2012

On the use of a Hessian model function in molecular geometry optimizations

artículo científico publicado en 1995

OpenMolcas: From Source Code to Insight

artículo científico publicado en 2019

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

artículo científico publicado en 2015

P,N-Chelated Gold(III) Complexes: Structure and Reactivity

artículo científico publicado en 2020

Parallelization of a multiconfigurational perturbation theory

artículo científico publicado en 2013

Photodissociation of bromobenzene in solution

artículo científico publicado en 2003

Photostability Mechanisms in Human γB-Crystallin: Role of the Tyrosine Corner Unveiled by Quantum Mechanics and Hybrid Quantum Mechanics/Molecular Mechanics Methodologies.

artículo científico publicado en 2012

Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair: Photostability and Tautomerism

artículo científico publicado en 2012

QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies Through a Superoxide Ion.

artículo científico publicado en 2018

Quantum chemistry on parallel computer architectures: coupled-cluster theory applied to the bending potential of fulminic acid

scholarly article by Alistair P. Rendell et al published June 1992 in Chemical Physics Letters

Regularized CASPT2: an Intruder-State-Free Approach

artículo científico publicado en 2022

Relativistic and correlated calculations on the ground and excited states of ThO

artículo científico publicado en 2003

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

artículo científico publicado en 2020

Revisiting the Nonadiabatic Process in 1,2-Dioxetane

artículo científico publicado en 2013

Role of electronic curve crossing of benzeneS1state in the photodissociation of aryl halides, effect of fluorination: RASSI-SO MS-CASPT2 study

artículo científico publicado en 2009

S0→ S3transition in recombination products of photodissociated dihalomethanes

Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations

artículo científico publicado en 2003

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

artículo científico publicado en 2014

Simple N[triple bond]UF3 and P[triple bond]UF3 molecules with triple bonds to uranium

artículo científico publicado en 2008

Simulations of valence excited states in coordination complexes reached through hard X-ray scattering

scientific article published on 01 April 2020

Spin-orbit ab initio investigation of the photolysis of bromoiodomethane

artículo científico publicado en 2006

Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane

artículo científico publicado en 2007

Spin–orbit ab initio study of alkyl halide dissociation via electronic curve crossing

artículo científico publicado en 2004

Symmetry breaking in O+4: an application of the Brueckner coupled-cluster method

artículo científico publicado en 1994

Systematic Theoretical Investigation on the Light Emitter of Firefly

scientific article published on 16 February 2011

The Bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory

artículo científico publicado en 2011

The Douglas–Kroll–Hess electron density at an atomic nucleus

The Matter Simulation (R)evolution.

artículo científico publicado en 2018

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

artículo científico publicado en 2023

The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects ⬇️

artículo científico publicado el 22 de febrero de 2011

The ammonia dimer equilibrium dissociation energy: convergence to the basis set limit at the correlated level

artículo científico publicado en 2002

The charge capacity of the chemical bond

artículo científico publicado en 2007

The chemistry of bioluminescence: an analysis of chemical functionalities.

artículo científico

The energy separation between the classical and nonclassical isomers of protonated acetylene. An extensive study in one‐ and n‐particle space

The prediction of the nuclear quadrupole splitting of 119Sn Mössbauer spectroscopy data by scalar relativistic DFT calculations

artículo científico publicado en 2006

The reduced multiplication scheme of the Rys-Gauss quadrature for 1st order integral derivatives

artículo científico publicado en 1993

Theoretical study of the chemiluminescent decomposition of dioxetanone

artículo científico publicado en 2009

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

artículo científico publicado en 2015

Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study

Unbiased auxiliary basis sets for accurate two-electron integral approximations

artículo científico publicado en 2007

Uncontracted basis sets for ab initio calculations of muonic atoms and molecules

Unique QM/MM potential energy surface exploration using microiterations

Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems

article by Kjell Jorner et al published 2017 in Journal of Materials Chemistry A

Using on-top pair density for construction of correlation functionals for multideterminant wave functions

artículo científico publicado en 2004

Utilizing high performance computing for chemistry: parallel computational chemistry.

artículo científico publicado en 2010

Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential

artículo científico publicado en 2012

What Is the Price of Open-Source Software?

artículo científico publicado en 2015

Lista de obras de Roland Lindh

2MOLCAS as a development platform for quantum chemistry software

A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C2H3+

A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation

A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH4(H2)6

A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability

A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N[triple bond]MX3 and P[triple bond]MX3 molecules

A non-linear approach to configuration interaction

A surface hopping algorithm for nonadiabatic minimum energy path calculations

A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin

A theoretical study of the 21Ag← 11Agtwo-photon transition and its vibronic band intrans-stilbene

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au).

Ab initio investigation on the chemical origin of the firefly bioluminescence

Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules

Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M=Y, Zr, Nb, Mo, Ru, Th, or U).

An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN

An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios

Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings.

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Analytic derivatives for the Cholesky representation of the two-electron integrals

Analytic high-order Douglas-Kroll-Hess electric field gradients

Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations

Analytical gradients of a state average MCSCF state and a state average diagnostic

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

Approaches to the Tricritical Point in Quasibinary Fluid Mixtures

Are the bio- and chemiluminescence states of the firefly oxyluciferin the same as the fluorescence state?

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

Attractive electron-electron interactions within robust local fitting approximations

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Basis set representation of the electron density at an atomic nucleus

Björn O. Roos: 1937-2010 mentor, colleague, innovator

Bj�rn?s top ten

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone?

Chapter 2. Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence

Chemi- and Bioluminescence of Cyclic Peroxides.

Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin: A CASSCF/CASPT2 Study

Chemiluminescence of 1,2-Dioxetane. Reaction Mechanism Uncovered

Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide: A Systematic Theoretical Study

Cholesky Decomposition Techniques in Electronic Structure Theory

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

Comment on “Density functional theory study of 1,2-dioxetanone decomposition in condensed phase”

Communication: Theoretical prediction of the structure and spectroscopic properties of the X̃ and Ã states of hydroxymethyl peroxy (HOCH2OO) radical

Computation of conical intersections by using perturbation techniques

Computational Photochemistry and Photophysics: the state of the art

Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

Correlation potentials for a multiconfigurational-based density functional theory with exact exchange

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Density fitting with auxiliary basis sets from Cholesky decompositions

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Dynamical Insights into the Decomposition of 1,2-Dioxetane

Dynamically weighted multireference perturbation theory: Combining the advantages of multi-state and state-averaged methods

Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects

Extended Dynamically Weighted CASPT2: The Best of Two Worlds

Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra

Foreword

Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts

How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?

How machine learning can assist the interpretation of molecular dynamics simulations and conceptual understanding of chemistry

Hybrid QM/MM simulations of the obelin bioluminescence and fluorescence reveal an unexpected light emitter.

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

Introduction

Linear scaling multireference singles and doubles configuration interaction

Local properties of quantum chemical systems: the LoProp approach