Training network for COmputational Spectroscopy In Natural sciences and Engineering

Risultati finali

PhD theses

ESR training finalized submission of PhD theses M45

Progress report by ESRs

Submission of progress report I and II by ESRs M21 and M34

Non-radiative decay channels

Presentation of nonradiative decay channel studies in organic chromophores embedded in a molecular environment in M42

Fluorescence probes

Presentation of novel optical probes for fluorescence sensing in M42

Kohn–Sham matrix & CASSCF on GPUs

Implementation of KohnSham matrix construction on GPUs for use in DFT linear and nonlinear response theory and realtime propagation and of a fast CASSCF code on GPUs for benchmark purposes in M33

Progress Report

Report on progress of COSINE will be delivered to the EU;

Methods for Raman/ROA spectroscopies

Development of a multiscale QMMM protocol for the calculation of resonance spectroscopies Resonance Raman and Resonance Raman Optical Activity of probes intercalated in DNA Demonstration of the extension of the CPP formalism to RR and ROA spectroscopies in M27

Methods for OPA spectra of solvated systems

Presentation of methods for the calculation of one-photon absorption (OPA) spectra for solvated systems in M24;

Real-time propagation implemetation

Implementation of a computer program for the realtime propagation Demonstration of program implementation of working formulas from D16 in M39

Photovoltaic devices

Presentation of design concepts for photovoltaic devices in M42

Molecules with MChD response

Presentation of molecules with detectable MChD signals in M42

Real-time propagation

Develop time propagation algorithms that enable the calculation of the timedependence of the dipole moment Formulation of working formulas to realtime propagation at DFT and CC levels of theory in M2133

ADC (damped) response functions

Presentation of matrix formulations of regular and damped linear, quadratic, and cubic response functions for ADC(2) andADC(3) as well as damped linear response functions for MC-srDFT in M21;

Thesis drafts

Submission of first draft of thesis to supervisorTAC M44

Intercalation in DNA

Presentation of study on intercalation of chromophores in DNA in M42

Methods for CD spectroscopies

Development of standard and damped responsetheory based approaches and protocols to simulate nonlinear spectroscopies in presence of externalinternal magnetic fields and chiral spectroscopies of molecular species in excited states Presentation of methods for the calculation MCD MChD NSCD eECD and eVCD spectroscopies in M2133

New embedding model formulations

Development of new multiscale simulation strategies tailored for accurate prediction of vibrational and especially electronic properties of molecules embedded in complex environments. Formulation of new methods for inclusion of environmental effects into QC methods in M21;

ADC program implementation

Demonstration of program implementation of working formulas from D11 in M33

Publications starting

Publications in international journals starting (M15);

Personal career development plans

Personal career development plan prepared;

Protocols for excitation energies of solvated dyes

Report on protocols for accurate description of excitation energies of solvated dyes in M27

CD program implementation

Implementation of standard and damped responsetheory based approaches and protocols to simulate nonlinear spectroscopies in presence of externalinternal magnetic fields and chiral spectroscopies of molecular species in excited states Demonstration of program implementation of working formulas in M2739

CC damped/multilevel response functions

Formulation of damped/multilevel nonlinear response theory for CC wave function theory in M21;

Environmental effects on absorption/vibrational spectra

Inclusion of environmental contributions to absorptionvibrational poperties in M31

X-ray program implementation

Implementation of computer program for the calculation of linear and nonlinear Xray spectroscopies Demonstration of program implementation of working formulas in M33

Covalent organic frameworks

Presentation on chargeseparation mechanism in covalent organic frameworks in M42

Environmental effects in ADC model

Polarizable embedding strategies will be developed and implemented for the inclusion of environmental effects in ADC calculations Formulation and implementation of PE within the framework of ADC in M35

Protein probe interactions

Presentation of binding mechanisms of luminescent conjugated oligothiophenes to proteins in M42

Formulation of design principles

New concrete suggestions for molecules to be used as probes for sensing in cellular membranes Formulation of design principles of new membrane probes in M42

Methods for X-ray/PES spectroscopies

Development of standard and damped response-theory based approaches routed on the CC family of wave-function approximations to simulate linear and non-linear spectroscopies in the highly energetic X-ray region. Presentation of numerical methods for advanced X-ray/photoelectron spectroscopies in M21;

CC program implementation

Demonstration of program implementation of working formulas of dampedmultilevel nonlinear response theory for CC wave function theory from D13 in M27

Scientific board meetings

Onsite and webbased board meetings M148

Recruitment of administrative assistant

Recruitment of administrative assistant at UHEI completed (M1);

Secondments completed

All secondments completed M43

Research training courses completed

Networkwide research training courses completed M43 ESR training additionally includes organization of the workshop

Annual Workshops

1st and 2nd annual COSINE workshop (M17 & M30) – ESR training additionally includes organization of the workshop;

Closing of network

Closing of network activities M48

Participation in international meetings

Active participations in international meetings M1545 posters or oral presentations by the ESRs

COSINE Schools

1st and 2nd COSINE school (M21 and M36);

Complementary skills courses completed

Networkwide complementary skills courses completed M45

Training at kick-off meeting

Training at COSINE kick-off meeting (M11);

Outreach – Public/private

Communication of ideasresults to stakeholders in the privatepublic sectors M948

Setup COSINE-wiki

Set-up of COSINE wiki (M6) – further progressive build-up throughout the COSINE funding period;

Outreach – General public

Participation in Science events for the general public M945

Outreach – Schools

Communication of subject to high school students M2132

Setup webpage/facebook/Youtube channel

Webpage setup completed (M2);

Data Management Plan presented

Data Management Plan presented – yearly revised;

Pubblicazioni

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

Autori: Egidi, Franco; Giovannini, Tommaso; Del Frate, Gianluca; Lemler, Paul M.; Vaccaro, Patrick H.; Cappelli, Chiara
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21, 2018, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp04445g

Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Autori: Peter Reinholdt; Marta L. Vidal; Jacob Kongsted; Marcella Iannuzzi; Sonia Coriani; Michael Odelius
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 41, 2021, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c02031

Binding of SARS-CoV-2 to Cell Receptors: A Tale of Molecular Evolution

Autori: Santiago A. Gómez, Natalia Rojas-Valencia, Sara Gómez, Franco Egidi, Chiara Cappelli, Albeiro Restrepo
Pubblicato in: ChemBioChem, 2020, ISSN 1439-4227
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/cbic.202000618

XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

Autori: Thomas Fransson, Iulia E. Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani, and Andreas Dreuw
Pubblicato in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c01082

New and Efficient Implementation of CC3.

Autori: Alexander C. Paul; Rolf H. Myhre; Henrik Koch
Pubblicato in: J. Chem. Theory Comput., Numero 1, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00686

Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.

Autori: Sarai D. Folkestad; Henrik Koch
Pubblicato in: J. Chem. Theory Comput., Numero 11, 2020, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00707

A Fermi smearing variant of the Tamm–Dancoff approximation for nonadiabatic dynamics involving S 1 –S 0 transitions: Validation and application to azobenzene

Autori: Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld
Pubblicato in: The Journal of Chemical Physics, Numero 153/9, 2020, Pagina/e 094104, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0016487

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects.

Autori: Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara
Pubblicato in: The Journal of Chemical Physics, Numero 13, 2019, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5080810

eT 1.0: An open source electronic structure program with emphasis on coupled clusterand multilevel methods

Autori: Folkestad, S. D., Kjønstad, E. F., Myhre, R. H., Andersen, J. H., Balbi, A., Coriani, S., Giovannini, T., Goletto, L., Haugland, T. S., Hutcheson, A., Høyvik, I-M., Moitra, T., Paul, A. C., Scavino, M., Skeidsvoll, A. S., Tveten, Å. H., and Koch, H.
Pubblicato in: The Journal of Chemical Physics, 2020, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0004713

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

Autori: Giovannini, Tommaso; Riso, Rosario Roberto; Ambrosetti, Matteo; Puglisi, Alessandra; Cappelli, Chiara
Pubblicato in: The Journal of Chemical Physics, Numero 15, 2019, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5121396

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

Autori: Tor S. Haugland; Enrico Ronca; Eirik F. Kjønstad; Angel Rubio; Angel Rubio; Henrik Koch
Pubblicato in: Physical Review X, Numero 14, 2020, ISSN 2160-3308
Editore: American Physical Society
DOI: 10.1103/physrevx.10.041043

Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations

Autori: Manuel Brand; Karan Ahmadzadeh; Xin Li; Zilvinas Rinkevicius; Wissam A. Saidi; Patrick Norman
Pubblicato in: The Journal of Chemical Physics, Numero 32, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0040009

Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman

Autori: Gómez, Sara, Natalia Rojas-Valencia, Tommaso Giovannini, Albeiro Restrepo, Chiara Cappelli
Pubblicato in: Molecules, 2022, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules27020442

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Autori: Skoko, Sulejman, Matteo Ambrosetti, Tommaso Giovannini, Chiara Cappelli
Pubblicato in: Molecules, 2020, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25245853

A molecular twist on hydrophobicity

Autori: Sara Gómez; Natalia Rojas-Valencia; Santiago A. Gómez; Chiara Cappelli; Gabriel Merino; Albeiro Restrepo
Pubblicato in: Chemical Science, Numero 5, 2021, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d1sc02673a

Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

Autori: Mikael Scott, Dirk R. Rehn, Patrick Norman, and Andreas Dreuw
Pubblicato in: The Journal of Physical Chemistry Letters, 2021, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00839

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Autori: Shota Tsuru; Marta L. Vidal; Mátyás Pápai; Anna I. Krylov; Klaus B. Møller; Sonia Coriani
Pubblicato in: Structural Dynamics, Numero 39, 2021, ISSN 2329-7778
Editore: AIP Publishing
DOI: 10.1063/4.0000070

A 4,4'-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations.

Autori: Battisti, Antonella; Ambrosetti, Matteo; Ruggeri, Giacomo; Cappelli, Chiara; Pucci, Andrea
Pubblicato in: Physical Chemistry Chemical Physics, Numero 31, 2018, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp04450c

A biorthonormal formalism for nonadiabatic coupled cluster dynamics

Autori: Kjønstad, Eirik F.; Koch, Henrik
Pubblicato in: J. Chem. Theory Comput., Numero 1, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00730

Capturing Correlation Effects on Photoionization Dynamics

Autori: Torsha Moitra; Piero Decleva; Sonia Coriani
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17, 2021, Pagina/e 5064-5079, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00303

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.

Autori: Sarai D. Folkestad; Eirik F. Kjønstad; Linda Goletto; Henrik Koch
Pubblicato in: J. Chem. Theory Comput., Numero 5, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00590

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

Autori: Jógvan Magnus Haugaard Olsen; Simen Reine; Olav Vahtras; Erik Rosendahl Kjellgren; Peter Reinholdt; Karen O.H Dundas; Xin Li; Janusz Cukras; Magnus Ringholm; Erik D. Hedegård; Roberto Di Remigio; Nanna Holmgaard List; Rasmus Faber; Bruno Nunes Cabral Tenorio; Radovan Bast; Thomas Bondo Pedersen; Zilvinas Rinkevicius; Stephan P. A. Sauer; Kurt V. Mikkelsen; Jacob Kongsted; Sonia Coriani; Kenneth
Pubblicato in: The Journal of Chemical Physics, Numero 68, 2020, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5144298

Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation.

Autori: Karan Ahmadzadeh; Mikael Scott; Manuel Brand; Olav Vahtras; Xin Li; Zilvinas Rinkevicius; Zilvinas Rinkevicius; Patrick Norman
Pubblicato in: The Journal of Chemical Physics, Numero 29, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0031851

The Role of Spike Protein Mutations in the Infectious Power of SARS-COV-2 Variants: A Molecular Interaction Perspective

Autori: Santiago A. Gómez, Natalia Rojas-Valencia, Sara Gómez, Chiara Cappelli, Albeiro Restrepo
Pubblicato in: ChemBioChem, 2021, ISSN 1439-4227
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/cbic.202100393

Transient resonant Auger-Meitner spectra of photoexcited thymine.

Autori: Thomas J. A. Wolf; Alexander C. Paul; Sarai D. Folkestad; Rolf H. Myhre; James P. Cryan; Nora Berrah; Phil Bucksbaum; Sonia Coriani; Giacomo Coslovich; Raimund Feifel; Todd J. Martínez; Stefan Moeller; Melanie Mucke; Razib Obaid; Oksana Plekan; R. J. Squibb; Henrik Koch; Markus Guehr
Pubblicato in: Faraday Discussions, Numero 28, 2021, ISSN 1359-6640
Editore: Royal Society of Chemistry
DOI: 10.1039/d0fd00112k

Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles.

Autori: Giovannini, Tommaso; Grazioli, Laura; Ambrosetti, Matteo; Cappelli, Chiara
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2019, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.9b00574

Investigation of electronic energy transfer in a BODIPY-decorated calix[4]arene

Autori: Irene Tosi, Brunella Bardi, Matteo Ambrosetti, Edoardo Domenichini, Alessandro Iagatti, Laura Baldini, Chiara Cappelli, Mariangela Di Donato, Francesco Sansone, Cristina Sissa, Francesca Terenziani
Pubblicato in: Dyes and Pigments, 2019, ISSN 0143-7208
Editore: Elsevier BV
DOI: 10.1016/j.dyepig.2019.107652

Absorption spectra of xanthines in aqueous solution: a computational study.

Autori: Sara Gómez; Tommaso Giovannini; Chiara Cappelli
Pubblicato in: Physical Chemistry Chemical Physics, Numero 6, 2020, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp05420k

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

Autori: Di Remigio, Roberto; Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara; Frediani, Luca
Pubblicato in: Journal of Chemical Theory and Computation, Numero 3, 2019, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.9b00305

Modeling UV–Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSe

Autori: Davide Luise, Liam Wilbraham, Frederic Labat, Ilaria Ciofini
Pubblicato in: Journal of computational chemistry, 2021, Pagina/e 1212-1224, ISSN 1096-987X
Editore: Wiley
DOI: 10.1002/jcc.26534

How to stay out of trouble in RIXS calculationswithin equation-of-motion coupled-clusterdamped response theory? Safe hitchhiking in theexcitation manifold by means of core–valenceseparation

Autori: Kaushik D. Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani, and Anna I. Krylov
Pubblicato in: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9084
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp03688a

Modeling environmental effects in two-photon circular dichroism calculations

Autori: Prioli, S., Kongsted, J.
Pubblicato in: Theoretical Chemistry Accounts, Numero 140, 2021, Pagina/e 138, ISSN 1432-881X
Editore: Springer Verlag
DOI: 10.1007/s00214-021-02838-6

Inner-shell photoabsorption and photoionisation cross-sections of valence excited states fromasymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

Autori: Torsha Moitra, Sonia Coriani and Bruno Nunes Cabral Tenorio
Pubblicato in: Molecular Physics, 2021, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2021.1980235

Evolution of Bonding during the Insertion of Anionic Ibuprofen into Model Cell Membranes

Autori: Natalia Rojas-Valencia, Sara Gómez, Sebastian Montillo, Marcela Manrique-Moreno, Chiara Cappelli, Cacier Hadad, Albeiro Restrepo
Pubblicato in: The Journal of Physical Chemistry B, 2020, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.9b09705

Tau Protein Binding Modes in Alzheimer's Disease for Cationic Luminescent Ligands.

Autori: Yogesh Todarwal; Camilla Gustafsson; Nghia Nguyen Thi Minh; Ingrid Ertzgaard; Therése Klingstedt; Bernardino Ghetti; Ruben Vidal; Carolin König; Mikael Lindgren; K. Peter R. Nilsson; Mathieu Linares; Patrick Norman
Pubblicato in: The Journal of Physical Chemistry B, Numero 58, 2021, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.1c06019

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

Autori: Puglisi, Alessandra; Giovannini, Tommaso; Antonov, Liudmil; Cappelli, Chiara
Pubblicato in: Physical Chemistry Chemical Physics, Numero 10, 2019, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp00907h

Unlocking the Power of Resonance Raman Spectroscopy: the Case of Amides in Aqueous Solution

Autori: Gómez, Sara; Egidi, Franco; Puglisi, Alessandra; Giovannini, Tommaso; Rossi, Barbara; Cappelli, Chiara
Pubblicato in: Journal of Molecular Liquids, Numero 9, 2022, ISSN 0167-7322
Editore: Elsevier BV
DOI: 10.1016/j.molliq.2021.117841

Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

Autori: Faber, Rasmus; Kjønstad, Eirik F.; Koch, Henrik; Coriani, Sonia
Pubblicato in: The Journal of Chemical Physics, 2019, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5112164

One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

Autori: Dalibor Hršak, Morten Steen Nørby, Sonia Coriani, Jacob Kongsted
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/4, 2018, Pagina/e 2145-2154, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00155

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

Autori: Bruno Nunes Cabral Tenorio, Torsha Moitra, Marco Antonio Chaer Nascimento, Alexandre Braga Rocha, Sonia Coriani
Pubblicato in: The Journal of Chemical Physics, Numero 150/22, 2019, Pagina/e 224104, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5096777

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

Autori: Rolf H. Myhre, Sonia Coriani, Henrik Koch
Pubblicato in: The Journal of Physical Chemistry A, Numero 123/45, 2019, Pagina/e 9701-9711, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.9b06590

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

Autori: Marta L. Vidal, Anna I. Krylov, Sonia Coriani
Pubblicato in: Physical Chemistry Chemical Physics, Numero 22, 2020, Pagina/e 2693, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c9cp03695d

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography

Autori: Tuo Li, Xue Ma, Daniil Fedotov, Louise Kjaerulff, Karla Frydenvang, Sonia Coriani, Paul Robert Hansen, Kenneth T. Kongstad, Dan Staerk
Pubblicato in: Molecules, Numero 25/7, 2020, Pagina/e 1706, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules25071706

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

Autori: Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/12, 2019, Pagina/e 6647-6659, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.9b00859

Rational Design of Nile Red Analogs for Sensing in Membranes

Autori: Salvatore Prioli, Peter Reinholdt, Mick Hornum, Jacob Kongsted
Pubblicato in: The Journal of Physical Chemistry B, Numero 123/49, 2019, Pagina/e 10424-10432, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.9b09691

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

Autori: Zilvinas Rinkevicius, Xin Li, Olav Vahtras, Karan Ahmadzadeh, Manuel Brand, Magnus Ringholm, Nanna Holmgaard List, Maximilian Scheurer, Mikael Scott, Andreas Dreuw, Patrick Norman
Pubblicato in: WIREs Computational Molecular Science, 2019, Pagina/e 1-14, ISSN 1759-0876
Editore: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1457

Interfacial Engineering through Chloride-Functionalized Self-Assembled Monolayers for High-Performance Perovskite Solar Cells

Autori: Tao Zhu, Jun Su, Frédéric Labat, Ilaria Ciofini, Thierry Pauporté
Pubblicato in: ACS Applied Materials & Interfaces, Numero 12/1, 2019, Pagina/e 744-752, ISSN 1944-8244
Editore: American Chemical Society
DOI: 10.1021/acsami.9b18034

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Autori: Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/11, 2019, Pagina/e 6154-6163, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.9b00758

Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

Autori: David B. Konrad, Gökcen Savasci, Lars Allmendinger, Dirk Trauner, Christian Ochsenfeld, Ahmed M. Ali
Pubblicato in: Journal of the American Chemical Society, Numero 142/14, 2020, Pagina/e 6538-6547, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.9b10430

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

Autori: Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 11/10, 2020, Pagina/e 3955-3961, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c00320

Behind the scenes of spin-forbidden decay pathways in transition metal complexes.

Autori: Torsha Moitra; Pijush Karak; Sayantani Chakraborty; Kenneth Ruud; Swapan Chakrabarti
Pubblicato in: Physical Chemistry Chemical Physics, Numero 11, 2021, ISSN 1463-9084
Editore: Royal Society of Chemistry
DOI: 10.1039/d0cp05108j

Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations.

Autori: Eirik F. Kjønstad; Sarai D. Folkestad; Henrik Koch
Pubblicato in: J. Chem. Phys., Numero 3, 2020, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0010989

Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model.

Autori: Giovannini, Tommaso; Puglisi, Alessandra; Ambrosetti, Matteo; Cappelli, Chiara
Pubblicato in: Journal of Chemical Theory and Computation, Numero 16, 2019, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b01149

Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes

Autori: Natalia Rojas-Valencia, Sara Gómez, Francisco Núñez-Zarur, Chiara Cappelli, Cacier Hadad, Albeiro Restrepo
Pubblicato in: The Journal of Physical Chemistry B, 2021, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.1c06766

Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

Autori: Daniil A. Fedotov; Sonia Coriani; Christof Hättig
Pubblicato in: The Journal of Chemical Physics, Numero 154, 2021, Pagina/e 124110, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0042759

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Autori: Mikael Scott; Dirk R. Rehn; Sonia Coriani; Patrick Norman; Andreas Dreuw
Pubblicato in: The Journal of Chemical Physics, Numero 6, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0038315

An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−

Autori: Lina Uribe; Sara Gómez; Tommaso Giovannini; Franco Egidi; Albeiro Restrepo
Pubblicato in: Physical Chemistry Chemical Physics, Numero 3, 2021, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d1cp00652e

Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic calculations

Autori: Torsha Moitra; Diana Madsen; Ove Christiansen; Sonia Coriani
Pubblicato in: The Journal of Chemical Physics, Numero 19, 2020, ISSN 1089-7690
Editore: AIP Publishing
DOI: 10.1063/5.0030202

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Autori: Giovannini, Tommaso; Rosa, Marta; Corni, Stefano; Cappelli, Chiara
Pubblicato in: Nanoscale, Numero 20, 2019, ISSN 2040-3364
Editore: Royal Society of Chemistry
DOI: 10.1039/c8nr09134j

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods.

Autori: Daniil A. Fedotov; Alexander C. Paul; Paolo Posocco; Fabrizio Santoro; Marco Garavelli; Henrik Koch; Sonia Coriani; Sonia Coriani; Roberto Improta
Pubblicato in: Journal of Chemical Theory and Computation, Numero 43, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c01150

Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Autori: Iulia Emilia Brumboiu, Dirk R. Rehn, Andreas Dreuw, Young Min Rhee, and Patrick Norman
Pubblicato in: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0058221

On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

Autori: Ronit Sarangi; M. Vidal; Sonia Coriani; Anna I. Krylov
Pubblicato in: Molecular Physics, 2020, ISSN 0026-8976
Editore: Taylor & Francis

Multilevel Density Functional Theory.

Autori: Gioia Marrazzini; Tommaso Giovannini; Marco Scavino; Franco Egidi; Chiara Cappelli; Henrik Koch
Pubblicato in: Journal of Chemical Theory and Computation, Numero 3, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00940

Gator: a Python-driven program for spectroscopy simulations using correlated wave functions

Autori: Dirk R. Rehn; Zilvinas Rinkevicius; Michael F. Herbst; Xin Li; Maximilian Scheurer; Manuel Brand; Adrian L. Dempwolff; Iulia E. Brumboiu; Thomas Fransson; Andreas Dreuw; Patrick Norman
Pubblicato in: WIREs Computational Molecular Science, Numero 60, 2021, ISSN 1759-0876
Editore: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1528

Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy

Autori: Nanna Holmgaard List; Nanna Holmgaard List; Adrian L. Dempwolff; Andreas Dreuw; Patrick Norman; Todd J. Martínez; Todd J. Martínez
Pubblicato in: Chemical Science, Numero 31, 2020, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.26434/chemrxiv.11859183

Accurate Description of Photoionization Dynamical Parameters

Autori: Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani, and Piero Decleva
Pubblicato in: The Journal of Physical Chemistry Letters, 2021, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01337

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