List of works by Anna Krylov

5-Dehydro-1,3-quinodimethane: a hydrocarbon with an open-shell doublet ground state

scientific article (publication date: 30 January 2004)

A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach.

scientific article published on 31 December 2013

A General Sparse Tensor Framework for Electronic Structure Theory.

scientific article

A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins.

scientific article

A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

scientific article published on 15 February 2019

A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas-Phase Sugar (Deoxyribose).

scientific article published on 16 December 2011

A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.

scientific article published in March 2009

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

scientific article published in November 2008

A simple molecular orbital picture of RIXS distilled from many-body damped response theory

scientific article published on 01 June 2020

A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules

scientific article

Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals.

scientific article published in July 2009

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

An Ab Initio Exploration of the Bergman Cyclization.

scientific article

Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions

scientific article published in June 2005

Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers

scientific article published in October 2007

Benchmarking Excited-State Calculations Using Exciton Properties.

scientific article published on 11 January 2018

Beyond vinyl: electronic structure of unsaturated propen-1-yl, propen-2-yl, 1-buten-2-yl, and trans-2-buten-2-yl hydrocarbon radicals

scientific article published in March 2006

Bound and continuum-embedded states of cyanopolyyne anions

scientific article published on 31 January 2018

Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications

scientific article published on 01 December 2020

Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

scientific article published in January 2018

Calculations predict a stable molecular crystal of N8.

scientific article published on 15 December 2013

Channel branching ratios in CH2CN- photodetachment: Rotational structure and vibrational energy redistribution in autodetachment

scientific article

Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach

scientific article published on 21 December 2017

Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments.

scientific article

Charge localization and Jahn-Teller distortions in the benzene dimer cation.

scientific article published in August 2008

Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra

scientific article published on 01 October 2020

Chromophore photoreduction in red fluorescent proteins is responsible for bleaching and phototoxicity

scientific article

Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory

article

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

scientific article published on 26 August 2014

Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks.

scientific article published in July 2014

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: theory, implementation, and examples

scientific article published in March 2013

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

scientific article published on 10 May 2019

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

scientific article published on 14 October 2019

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods

scientific article published on 9 November 2012

Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation

scientific article published in June 2006

Conical for stepwise, glancing for concerted: the role of the excited-state topology in the three-body dissociation of sym-triazine

scientific article published in December 2008

Controlling internal degrees: general discussion

scientific article published on 01 July 2019

Conversion of He(2 S) to He( aΣ ) in Liquid Helium

scientific article published on 04 October 2018

Correction to "A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach".

scientific article published on 15 September 2015

Correction to "Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules"

scientific article published on 16 October 2020

Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

scientific article published on 31 January 2020

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine.

scientific article published in July 2017

Cross sections and photoelectron angular distributions in photodetachment from negative ions using equation-of-motion coupled-cluster Dyson orbitals

scientific article

De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method

scientific article published in June 2012

Degree of initial hole localization/delocalization in ionized water clusters.

scientific article published in April 2009

Distinct Electron Conductance Regimes in Bacterial Decaheme Cytochromes

scientific article published on 02 May 2018

Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom

scientific article published on 24 July 2018

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

scientific article published in January 2009

Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: theory, implementation, and examples

scientific article

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

scientific article published on 07 November 2019

EOM-CC guide to Fock-space travel: the C2 edition

scientific article published on 01 July 2019

Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene

scientific article

Effect of hyperconjugation on ionization energies of hydroxyalkyl radicals

scientific article published on 17 September 2008

Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins

scientific article published in November 2011

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

scientific article

Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk

scientific article

Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method.

scientific article published in June 2017

Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

scientific article published in 2020

Effective fragment potential method in Q-CHEM: a guide for users and developers.

scientific article

Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-m-xylylene anion.

scientific article published in January 2006

Electronic Spectra of Tris(2,2'-bipyridine)-M(II) Complex Ions in Vacuo (M = Fe and Os).

scientific article published on 6 June 2017

Electronic Structure and Rydberg-Core Interactions in Hydroxycarbene and Methylhydroxycarbene

scientific article published on 18 July 2018

Electronic states of the benzene dimer: a simple case of complexity

scientific article

Electronic structure and spectroscopy of nucleic acid bases: ionization energies, ionization-induced structural changes, and photoelectron spectra

scientific article published on November 2010

Electronic structure and spectroscopy of oxyallyl: a theoretical study

scientific article published in July 2010

Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states

scientific article (publication date: 23 August 2007)

Electronic structure of the benzene dimer cation

scientific article published in July 2007

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

scientific article published in January 2011

Electronic structure of the water dimer cation

scientific article published on 18 June 2008

Electronically excited and ionized states of the CH2CH2OH radical: a theoretical study

scientific article published in March 2010

Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

scientific article published on 30 June 2021

Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

scientific article published on 08 September 2020

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks

scientific article published in 2021

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock space

scientific article

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene

scientific article

Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)].

scientific article published in October 2015

Exotic systems: general discussion

scientific article published on 01 July 2019

Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins.

scientific article

Extending Quantum Chemistry of Bound States to Electronic Resonances.

scientific article

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

scientific article published on 01 January 2020

Extension of the Effective Fragment Potential Method to Macromolecules

scientific article published on 17 June 2016

Femtosecond multidimensional imaging of a molecular dissociation

scientific article

Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks

scientific article published in 2021

First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate

scientific article

First-principles characterization of the energy landscape and optical spectra of green fluorescent protein along the A→I→B proton transfer route

scientific article published on 25 July 2013

Four Bases Score a Run: Ab Initio Calculations Quantify a Cooperative Effect of H-Bonding and π-Stacking on the Ionization Energy of Adenine in the AATT Tetramer

scientific article published on 11 September 2012

From orbitals to observables and back

scientific article published on 01 August 2020

Frontiers in Multiscale Modelling of Photoreceptor Proteins

scientific article published on 28 December 2020

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

scientific article published in January 2010

GEANT4, MCNPX, and SHIELD code comparison concerning relativistic heavy ion interaction with matter

scientific article published in July 2014

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks

scientific article

General framework for calculating spin-orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

scientific article published on 01 July 2019

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks

scientific article published in October 2013

Going large(r): general discussion

scientific article published on 01 July 2019

How Reproducible Are QM/MM Simulations? Lessons from Computational Studies of the Covalent Inhibition of the SARS-CoV-2 Main Protease by Carmofur

scientific article published on 07 July 2022

How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

scientific article published on 11 September 2019

How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation

scientific article published on 10 October 2019

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

scientific article published on 01 July 2019

Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.

scientific article published in November 2017

In search of molecular ions for optical cycling: a difficult road

scientific article published on 23 July 2020

Influence of the First Chromophore-Forming Residue on Photobleaching and Oxidative Photoconversion of EGFP and EYFP

scientific article published on 22 October 2019

Insight into the common mechanism of the chromophore formation in the red fluorescent proteins: the elusive blue intermediate revealed

scientific article published on 26 January 2012

Interplay between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in the Fluorescent Protein Dreiklang

scientific article published on 07 January 2021

Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

scientific article published on 26 October 2020

Introduction: Theoretical Modeling of Excited State Processes

scientific article published on 01 August 2018

Ionization of cytosine monomer and dimer studied by VUV photoionization and electronic structure calculations

scientific article published on 9 February 2010

Ionization of dimethyluracil dimers leads to facile proton transfer in the absence of hydrogen bonds

scientific article published on 18 March 2012

Ionization-Induced Structural Changes in Uracil Dimers and Their Spectroscopic Signatures

scientific article published in March 2010

Ligand influence on the electronic spectra of monocationic copper-bipyridine complexes

scientific article published on 16 November 2015

Linker-Dependent Singlet Fission in Tetracene Dimers

scientific article published on 17 July 2018

Long-Range N-N Bonding by Rydberg Electrons

scientific article published on 06 March 2020

Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians

scientific article published on 14 June 2022

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

scientific article published on 6 September 2013

Modeling Photoelectron Spectra of CuO, Cu2O, and CuO2 Anions with Equation-of-Motion Coupled-Cluster Methods: An Adventure in Fock Space

scientific article published on 18 December 2017

Molecular Modeling Clarifies the Mechanism of Chromophore Maturation in the Green Fluorescent Protein.

scientific article published on 5 July 2017

Multiheme Cytochrome Mediated Redox Conduction through Shewanella oneidensis MR-1 Cells

scientific article published on 02 August 2018

Multiphoton ionization and dissociation of diazirine: a theoretical and experimental study

scientific article published in July 2009

New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node

scientific article

New algorithms for iterative matrix-free eigensolvers in quantum chemistry

scientific article published on 2 December 2014

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

scientific article published on 01 May 2019

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

scientific article

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

scientific article published on 10 November 2010

Observation of the fastest chemical processes in the radiolysis of water

scientific article published on 01 January 2020

On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers

scientific article

On the Nature of an Extended Stokes Shift in the mPlum Fluorescent Protein

scientific article

On the electronically excited states of uracil

scientific article

On the photodetachment from the green fluorescent protein chromophore.

scientific article

Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study.

scientific article

Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study

scientific article published on 16 November 2007

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

scientific article published on 01 November 2018

Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples

scientific article published in September 2009

Photodissociation Dynamics of Formaldehyde Initiated at the T1/S0Minimum Energy Crossing Configurations

scientific article published on 01 December 2008

Photodissociation dynamics of the NO dimer. I. Theoretical overview of the ultraviolet singlet excited states

scientific article published in August 2006

Photoelectron Spectroscopy Study of Quinonimides

scientific article published on 21 July 2017

Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?

scientific article published on 04 November 2015

Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

scientific article

Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections.

scientific article

Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections.

scientific article published on 5 December 2016

Probing Molecular Chirality of Ground and Electronically Excited States in the UV–vis and X-ray Regimes: An EOM-CCSD Study

scientific article published on 21 February 2022

Products of the benzene + O(3P) reaction

scientific article

Proton transfer in nucleobases is mediated by water

scientific article

Pushing resolution in frequency and time: general discussion

scientific article published on 01 July 2019

Pyridinium Analogues of Green Fluorescent Protein Chromophore: Fluorogenic Dyes with Large Solvent-Dependent Stokes Shift.

scientific article published on 28 March 2018

Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis

scientific article published in June 2015

Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

scientific article published on January 2016

Quantitative El-Sayed Rules for Many-Body Wave Functions from Spinless Transition Density Matrices

scientific article published on 12 August 2019

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

scientific article published on 25 June 2009

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore: 2. Cis-Trans Isomerization in Water.

scientific article published in July 2009

Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins

scientific article published on August 2010

Quantum chemistry behind bioimaging: insights from ab initio studies of fluorescent proteins and their chromophores.

scientific article published in September 2011

Reactivity and structure of the 5-dehydro-m-xylylene anion.

scientific article

Real and Imaginary Excitons: Making Sense of Resonance Wave Functions by Using Reduced State and Transition Density Matrices

scientific article published on 10 July 2018

Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations

scientific article

Rewriting the Story of Excimer Formation in Liquid Benzene.

scientific article

Same but Different: Dipole-Stabilized Shape Resonances in CuF(-) and AgF(.).

scientific article published on 2 July 2015

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

scientific article published on 11 June 2014

Singlet Fission in a Covalently Linked Cofacial Alkynyltetracene Dimer.

scientific article published on 22 December 2015

Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory

scientific article published on 29 January 2018

Spectroscopic signatures of proton transfer dynamics in the water dimer cation

scientific article published in May 2010

Spectroscopy and Fragmentation of Undercoordinated Bromoiridates

scientific article published on 01 November 2011

Spectroscopy of the cyano radical in an aqueous environment

scientific article

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

scientific article published on 08 January 2019

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.

scientific article

Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals

scientific article

Spin-flip methods in quantum chemistry

scientific article published on 01 February 2020

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

scientific article published in August 2015

Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks

scientific article published in November 2016

Table-Top X-ray Spectroscopy of Benzene Radical Cation

scientific article published on 27 October 2020

The 1,2,3-tridehydrobenzene triradical: 2B or not 2B? The answer is 2A!

scientific article published on 23 May 2007

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

scientific article published on 5 September 2018

The Pole Structure of the Dynamical Polarizability Tensor in Equation-of-Motion Coupled-Cluster Theory

The Role of excited-state topology in three-body dissociation of sym-triazine

scientific article

The effect of microhydration on ionization energies of thymine

scientific article published in January 2011

The effect of oxidation on the electronic structure of the green fluorescent protein chromophore.

scientific article published in March 2010

The effect of pi-stacking and H-bonding on ionization energies of a nucleobase: uracil dimer cation

scientific article published on 2 February 2009

The effect of pi-stacking, H-bonding, and electrostatic interactions on the ionization energies of nucleic acid bases: adenine-adenine, thymine-thymine and adenine-thymine dimers

scientific article published on 6 January 2010

The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach

scientific article published on 01 October 2018

The effect of substituents on electronic states' ordering in meta-xylylene diradicals: qualitative insights from quantitative studies

scientific article published in September 2005

The elusive dynamics of aqueous permanganate photochemistry

scientific article published on 27 April 2020

The photoelectron spectrum of elusive cyclic-N3 and characterization of the potential energy surface and vibrational states of the ion

article

The quest to uncover the nature of benzonitrile anion

scientific article published on 01 March 2020

The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces

scientific article published in May 2008

Theoretical and experimental investigations of the electronic Rydberg states of diazomethane: assignments and state interactions

scientific article published on 5 May 2007

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

scientific article published on 01 September 2019

To Be or Not To Be a Molecular Ion: The Role of the Solvent in Photoionization of Arginine

scientific article published on 04 April 2019

Toward Molecular-Level Characterization of Photoinduced Decarboxylation of the Green Fluorescent Protein: Accessibility of the Charge-Transfer States

scientific article published on 30 April 2012

Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

scientific article published on 06 August 2020

Toward organic photohydrides: excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine

scientific article published on 23 May 2013

Toward understanding the redox properties of model chromophores from the green fluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects

scientific article

Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

scientific article published on 28 August 2019

Tribute to Hanna Reisler

scientific article published on 01 August 2019

Triple-Decker Motif for Red-Shifted Fluorescent Protein Mutants.

scientific article published on 9 May 2013

Triplet Excitons in Small Helium Clusters

scientific article published on 10 July 2019

Triradicals

scientific article

Turning On and Off Photoinduced Electron Transfer in Fluorescent Proteins by π-Stacking, Halide Binding, and Tyr145 Mutations.

scientific article published on 21 March 2016

Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons

scientific article published on 04 February 2020

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

scientific article published in February 2015

Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene.

scientific article published in May 2017

Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment.

scientific article

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references

scientific article published in August 2011

Vacuum ultraviolet photoionization cross section of the hydroxyl radical

scientific article published on 01 May 2018

Vibronic structure and ion core interactions in Rydberg states of diazomethane: an experimental and theoretical investigation.

scientific article

Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross Sections by Natural Transition Orbitals of Response Transition Density Matrices

scientific article published on 26 June 2017

What Is the Price of Open-Source Software?

scientific article

What We Can Learn from the Norms of One-Particle Density Matrices, and What We Can’t: Some Results for Interstate Properties in Model Singlet Fission Systems

scientific article published on 08 August 2014

Zooming into pi-stacked manifolds of nucleobases: ionized states of dimethylated uracil dimers

scientific article published in February 2010

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