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Autor publikacji Małgorzata Biczysko
Cluster–support and anharmonic effects in the infrared spectra of Cu5–coronene
Krupka Katarzyna M., Biczysko Małgorzata, de Lara-Castells María Pilar
Zintegrowane badania spektroskopowo-teoretyczne: rola obliczeń anharmonicznych w analizie konformacyjnej cząsteczek na przykładzie izomeru glicyny - kwasu acetohydroksamowego (AHA) = Integrated spectroscopic-theoretical approach: the role of anharmonic calculations in the conformational analysis of molecules - the case of glycine isomer, acetohydroxamic acid (AHA)
Sałdyka Magdalena, Bumażnik Daria, Krupa Justyna, Mucha Karolina, Pagacz-Kostrzewa Magdalena, Biczysko Małgorzata
AQuaRef: machine learning accelerated quantum refinement of protein structures
Zubatyuk Roman, Biczysko Małgorzata, Ranasinghe Kavindri, Moriarty Nigel W., Gokcan Hatice, Kruse Holger, Poon Billy K., Adams Paul D., Waller Mark P., Roitberg Adrian E., Isayev Olexandr, Afonine Pavel V.
Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
Xu Ruiqin, Yang Qin, Bloino Julien, Biczysko Małgorzata
Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
Krzemińska Agnieszka, Biczysko Małgorzata, Pernal Katarzyna, Hapka Michał
Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach
Alessandrini Silvia, Ye Hexu, Biczysko Małgorzata, Puzzarini Cristina
Editorial: Hot topic: excited state processes in biomolecules
Fang Chong, Rega Nadia, Biczysko Małgorzata
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
Xu Ruiqin, Jiang Zhongming, Yang Qin, Bloino Julien, Biczysko Małgorzata
Investigating the stability of aromatic carboxylic acids in hydrated magnesium sulfate under UV irradiation to assist detection of organics on Mars
Alberini Andrew, Fornaro Teresa, Garcia-Florentino Cristina, Biczysko Małgorzata, Poblacion Iratxe, Aramendia Julene, Madariaga Juan Manuel, Poggiali Giovanni, Vicente-Retortillo Álvaro, Benison Kathleen C., Siljeström Sandra, Biancalani Sole, Lorenz Christian, Cloutis Edward A., Applin Dan M., Gómez Felipe, Steele Andrew, Wiens Roger C., Hand Kevin P., Brucato John R.
Toward the identification of cyano-astroCOMs via vibrational features: benzonitrile as a test case
Xu Yanting, Biczysko Małgorzata
Undecanoic Acid and L-Phenylalanine in Vermiculite: Detection, Characterization, and UV Degradation Studies for Biosignature Identification on Mars
McIntosh Ophélie, Garcia-Florentino Cristina, Fornaro Teresa, Marabello Domenica, Alberini Andrew, Siljeström Sandra, Biczysko Małgorzata, Szopa Cyril, Brucato John R.
Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations
Yin Xiuping, Li Xinxing, Li Xuyi, Biczysko Małgorzata, Zhu Shourong, Xu Jiaqiang, Bai Yue-Ling
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Wang Yaru, Kruse Holger, Moriarty Nigel W., Waller Mark P., Afonine Pavel V., Biczysko Małgorzata
A radical approach to radicals
Liu Youjia, Biczysko Małgorzata, Moriarty Nigel W.
A Tribute to Vincenzo Barone
Puzzarini Cristina, Biczysko Małgorzata, Gagliardi Laura
Editorial: Theoretical Characterization of Astrophysical Species
Biczysko Małgorzata, Linguerri Roberto, Hochlaf Majdi
The chirality of isotopomers of glycine compared using next‐generation QTAIM
Nie Xing, Yang Yong, Xu Tianlv, Biczysko Małgorzata, Kirk Steven R., Jenkins Samantha
Computational molecular spectroscopy
Barone Vincenzo, Alessandrini Silvia, Biczysko Małgorzata, Cheeseman James R., Clary David C., McCoy Anne B., DiRisio Ryan J., Neese Frank, Melosso Mattia, Puzzarini Cristina
Identification of DNA Bases and Their Cations in Astrochemical Environments: Computational Spectroscopy of Thymine as a Test Case
Zhao Yage, Hochlaf Majdi, Biczysko Małgorzata
Professor Zofia Mielke – A Real Women of Science
Fausto Rui, Haupa Karolina Anna, Biczysko Małgorzata, Tarczay György
Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data
Wang Ping, Shu Chong, Ye Hexu, Biczysko Małgorzata
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case
Sheng Mingzhu, Silvestrini Filippo, Biczysko Małgorzata, Puzzarini Cristina
Including crystallographic symmetry in quantum-based refinement: Q|R#2
Zheng Min, Biczysko Małgorzata, Xu Yanting, Moriarty Nigel W., Kruse Holger, Urzhumtsev Alexandre, Waller Mark P., Afonine Pavel V.
Real-space quantum-based refinement for cryo-EM: Q|R#3
Wang Lum, Kruse Holger, Sobolev Oleg V., Moriarty Nigel W., Waller Mark P., Afonine Pavel V., Biczysko Małgorzata
The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism
Ye Hexu, Mendolicchio Marco, Kruse Holger, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Shu Chong, Jiang Zhongming, Biczysko Małgorzata
UV Irradiation and Near Infrared Characterization of Laboratory Mars Soil Analog Samples
Fornaro Teresa, Brucato John R., Poggiali Giovanni, Corazzi Maria Angela, Biczysko Małgorzata, Jaber Maguy, Foustoukos Dionysis, Hazen Robert M., Steele Andrew
Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a
Rätsep Margus, Linnanto Juha Matti, Muru Renata, Biczysko Małgorzata, Reimers Jeffrey R., Freiberg Arvi
Conformational Equilibria and Molecular Structures of Model Sulfur–Sulfur Bridge Systems: Diisopropyl Disulfide
Zhang Jiaqi, Ye Hexu, Jin Yan, Gou Qian, Biczysko Małgorzata, Feng Gang
Internal hydrogen bond influences the formation of [2+2] Schiff base macrocycle: open-chain vs. hemiaminal and macrocycle forms.
Bil Andrzej, Gregoliński Janusz, Biczysko Małgorzata
Pressure-induced reversible framework rearrangement and increased polarization in the polar [NH4][Cd(HCOO)3] hybrid perovskite
Bermúdez-Garcia Juan Manuel, Garcia-Fernández Alberto, Andrada-Chacón Adrián, Sánchez-Benítez Javier, Ren Wei, Hu Shunbo, Gu Teng, Xiang Hongjun, Biczysko Małgorzata, Castro-Garcia Socorro, Sánchez-Andújar Manuel, Stroppa Alessandro, Señaris-Rodrigues Maria Antonia
The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules : the allyl group rotamerization of matrix isolated safrole.
Zhang Hongli, Krupa Justyna, Wierzejewska Maria, Biczysko Małgorzata
Accurate geometries for “Mountain pass” regions of the Ramachandran plot using quantum chemical calculations
Jiang Zhongming, Biczysko Małgorzata, Moriarty Nigel W.
Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states
Degli Esposti Claudio, Dore Luca, Puzzarini Cristina, Biczysko Małgorzata, Bloino Julien, Bizzocchi L., Lattanzi V., Grabow J.-U.
Computational challenges in Astrochemistry
Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Molecules in confinement in clusters, quantum solvents and matrices: general discussion
Bacic Zlatko, Benoit David, Biczysko Małgorzata, Bowman Joel, Bradforth Stephen, Burd Timothy, Chambaud Gilberte, Clary David C., Crépin Claudine, Dracinsky Martin, Felker Peter, Fischer Ingo, Gianturco Francesco, Hochlaf Majdi, Kouril Karel, Kratochvilova Irena, Liu ChunMei, McCoy Anne B., Miyazaki Jun, Mouhib Halima, Richardson Jeremy, Slaviček Petr, Stoecklin Thierry, Szalewicz Krzysztof, van der Avoird Ad, Zehnacker-Rentien Anne
Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light.
Biczysko Małgorzata, Krupa Justyna, Wierzejewska Maria
A combined theoretical and experimental study of the ionic states of iodopentafluorobenzene
Palmer Michael H., Coreno Marcello, de Simone Monica, Hoffmann Søren Vrønning, Jones Nykola C., Grazioli Cesare, Peterson Kirk A., Baiardi Alberto, Zhang Teng, Biczysko Małgorzata
A combined theoretical and experimental study of the valence and Rydberg states of iodopentafluorobenzene
Palmer Michael H., Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Peterson Kirk A., Baiardi Alberto, Zhang Teng, Biczysko Małgorzata
Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification
Puzzarini Cristina, Biczysko Małgorzata, Peterson Kirk A., Francisco Joseph S., Linguerri Roberto
Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
Pietropolli Charmet Andrea, Stoppa Paolo, Giorgianni Santi, Bloino Julien, Tasinato Nicola, Carnimeo Ivan, Biczysko Małgorzata, Puzzarini Cristina
Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study
Palmer Michael H., Biczysko Małgorzata, Peterson Kirk A., Stapleton Christopher S., Wells Simon P.
The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations
Palmer Michael H., Biczysko Małgorzata, Baiardi Alberto, Coreno Marcello, de Simone Monica, Grazioli Cesare, Hoffmann Søren Vrønning, Jones Nykola C., Peterson Kirk A.
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
Bloino Julien, Baiardi Alberto, Biczysko Małgorzata
Challenges facing an understanding of the nature of low-energy excited states in photosynthesis
Reimers Jeffrey R., Biczysko Małgorzata, Bruce Douglas, Coker David F., Frankcombe Terry J., Hashimoto Hideki, Hauer Jürgen, Jankowiak Ryszard, Kramer Tobias, Linnanto Juha Matti, Mamedov Fikret, Müh Frank, Rätsep Margus, Renger Thomas, Styring Stenbjörn, Wan Jian, Wang Zhuan, Wang-Otomo Zheng-Yu, Weng Yu-Xiang, Yang Chunhong, Zhang Jian-Ping, Freiberg Arvi, Krausz Elmars
Combined theoretical and experimental study of the valence, Rydberg, and ionic states of chlorobenzene
Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Zhang Teng, Biczysko Małgorzata, Baiardi Alberto, Peterson Kirk A.
Combined theoretical and experimental study of the valence, Rydberg and ionic states of fluorobenzene
Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Zhang Teng, Biczysko Małgorzata, Baiardi Alberto, Peterson Kirk A.
Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Reliable vibrational wavenumbers for C=O and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases
Fornaro Teresa, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects
Hodecker Manuel, Biczysko Małgorzata, Dreuw Andreas, Barone Vincenzo
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States
Kvapilová Hana, Vlček, Jr. Antonín, Barone Vincenzo, Biczysko Małgorzata, Záliš Stanislav
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cimino Paola, Penocchio Emanuele, Puzzarini Cristina
Computational Spectroscopy Tools for Molecular Structure Analysis
Puzzarini Cristina, Biczysko Małgorzata
Computational Tools for Structure, Spectroscopy and Thermochemistry
Barone Vincenzo, Biczysko Małgorzata, Carnimeo Ivan
Conformational Switching in Pyruvic Acid Isolated in Ar and N2 Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling
Reva Igor, Nunes Cláudio M., Biczysko Małgorzata, Fausto Rui
Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers
Fornaro Teresa, Burini Diletta, Biczysko Małgorzata, Barone Vincenzo
Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations
Najbauer Eszter E., Bazsó Gábor, Apóstolo Rui, Fausto Rui, Biczysko Małgorzata, Barone Vincenzo, Tarczay György
Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS‐Draw tool
Licari Daniele, Baiardi Alberto, Biczysko Małgorzata, Egidi Franco, Latouche Camille, Barone Vincenzo
Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations
Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Zhang Teng, Biczysko Małgorzata, Baiardi Alberto, Peterson Kirk
Interpretation of the vacuum ultraviolet photoabsorption spectrum of iodobenzene by ab initio computations
Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Biczysko Małgorzata, Baiardi Alberto, Limão-Vieira Paulo
Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex
Puzzarini Cristina, Biczysko Małgorzata
Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
Barone Vincenzo, Biczysko Małgorzata, Puzzarini Cristina
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Structure Elucidation in Organic Chemistry. The Search for the Right Tools
Biczysko Małgorzata
The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations
Palmer Michael H., Ridley Trevor, Hoffmann Søren Vrønning, Jones Nykola C., Coreno Marcello, de Simone Monica, Grazioli Cesare, Biczysko Małgorzata, Baiardi Alberto
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
Barone Vincenzo, Bellina Fabio, Biczysko Małgorzata, Bloino Julien, Fornaro Teresa, Latouche Camille, Lessi Marco, Marianetti Giulia, Minei Pierpaolo, Panattoni Alessandro, Pucci Andrea
Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes
Barone Vincenzo, Biczysko Małgorzata, Latouche Camille, Pasti Andrea
A Multifrequency Virtual Spectrometer for Complex Bio‐Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a
Barone Vincenzo, Biczysko Małgorzata, Borkowska-Panek Monika, Bloino Julien
Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Largo Laura, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS
Puzzarini Cristina, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE
Puzzarini Cristina, Ali Ashraf, Biczysko Małgorzata, Barone Vincenzo
Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes
Greco Claudio, Moro Giorgio, Bertini Luca, Biczysko Małgorzata, Barone Vincenzo, Cosentino Ugo
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Fornaro Teresa, Biczysko Małgorzata, Monti Susanna, Barone Vincenzo
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(II)/Al(III) complexes
Carta Luciano, Biczysko Małgorzata, Bloino Julien, Licari Daniele, Barone Vincenzo
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien
Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment
Puzzarini Cristina, Penocchio Emanuele, Biczysko Małgorzata, Barone Vincenzo
Reprint of “Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases”
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
Lapini Andrea, Fabbrizzi Pierangelo, Piccardo Matteo, di Donato Mariangela, Lascialfari Luisa, Foggi Paolo, Cicchi Stefano, Biczysko Małgorzata, Carnimeo Ivan, Santoro Fabrizio, Cappelli Chiara, Righini Roberto
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Egidi Franco, Puzzarini Cristina
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
Pietropolli Charmet Andrea, Stoppa Paolo, Tasinato Nicola, Giorgianni Santi, Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Carnimeo Ivan, Puzzarini Cristina
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
Carnimeo Ivan, Puzzarini Cristina, Tasinato Nicola, Stoppa Paolo, Pietropolli Charmet Andrea, Biczysko Małgorzata, Cappelli Chiara, Barone Vincenzo
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Computational Design, Synthesis, and Mechanochromic Properties of New Thiophene‐Based π‐Conjugated Chromophores
Prampolini Giacomo, Bellina Fabio, Biczysko Małgorzata, Cappelli Chiara, Carta Luciano, Lessi Marco, Pucci Andrea, Ruggeri Giacomo, Barone Vincenzo
Glycine conformers: a never-ending story?
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems
Aguirre Néstor F., Villarreal Pablo, Delgado-Barrio Gerardo, Posada Edwin, Reyes Andrés, Biczysko Małgorzata, Mitrushchenkov Alexander O., de Lara-Castells María Pilar
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
Biczysko Małgorzata, Bloino Julien, Carnimeo Ivan, Panek Paweł, Barone Vincenzo
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Barone Vincenzo, Baiardi Alberto, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Lipparini Filippo
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Biczysko Małgorzata, Bloino Julien, Brancato Giuseppe, Cacelli Ivo, Cappelli Chiara, Ferretti Alessandro, Lami Alessandro, Monti Susanna, Pedone Alfonso, Prampolini Giacomo, Puzzarini Cristina, Santoro Fabrizio, Trani Fabio, Villani Giovanni
Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs
Dargiewicz Monika, Biczysko Małgorzata, Improta Roberto, Barone Vincenzo
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Computational Strategies for Spectroscopy : From Small Molecules to Nano Systems
Biczysko Małgorzata
Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex
Pietraperzia Giangaetano, Pasquini Massimiliano, Mazzoni Federico, Piani Giovanni, Becucci Maurizio, Biczysko Małgorzata, Michalski Daniel, Bloino Julien, Barone Vincenzo
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Carnimeo Ivan, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Time‐Independent Approach to Vibrational Spectroscopies
Cappelli Chiara, Biczysko Małgorzata
Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
Biczysko Małgorzata, Bloino Julien, Santoro Fabrizio, Barone Vincenzo
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Environmental Effects in Computational Spectroscopy: Accuracy and Interpretation
Pedone Alfonso, Biczysko Małgorzata, Barone Vincenzo
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Routes
Barone Vincenzo, Biczysko Małgorzata, Brancato Giuseppe
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio, Barone Vincenzo
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
Schiccheri Nicola, Pasquini Massimiliano, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon‐Centered Radicals
Barone Vincenzo, Biczysko Małgorzata, Cimino Paola
Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches
Pavone Michele, Biczysko Małgorzata, Rega Nadia, Barone Vincenzo
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Barone Vincenzo, Bloino Julien, Biczysko Małgorzata
Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2
Poveda L. A., Biczysko Małgorzata, Varandas A. J. C.
First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical
Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
Barone Vincenzo, Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio
The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System
Pietraperzia Giangaetano, Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Becucci Maurizio, Castellucci E., Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals
Biczysko Małgorzata, Panek Paweł, Barone Vincenzo
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
Bloino Julien, Biczysko Małgorzata, Crescenzi Orlando, Barone Vincenzo
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
Barone Vincenzo, Biczysko Małgorzata, Pavone Michele
Isotopomeric Conformational Changes in the Anisole−Water Complex: New Insights from HR-UV Spectroscopy and Theoretical Studies
Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Pavone Michele, Barone Vincenzo
On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: The anisole-ammonia 1:1 complex
Biczysko Małgorzata, Piani Giovanni, Pasquini Massimiliano, Schiccheri Nicola, Pietraperzia Giangaetano, Becucci Maurizio, Pavone Michele, Barone Vincenzo
Accurate MRCI study of ground-state N2H2 potential energy surface
Biczysko Małgorzata, Poveda L. A., Varandas A. J. C.
Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations
Hellman A., Baerends E. J., Biczysko Małgorzata, Bligaard T., Christensen C. H., Clary David C., Dahl S., van Harrevelt R., Honkala K., Jonsson H., Kroes G. J., Luppi M., Manthe U., Nørskov J. K., Olsen R. A., Rossmeisl J., Skúlason E., Tautermann C. S., Varandas A. J. C., Vincent J. K.
Computational Study of the Adsorption Energetics and Vibrational Wavenumbers of NH3 Adsorbed on the Ni(111) Surface
Kurten Theo, Biczysko Małgorzata, Rajamäki Timo, Laasonen Kari, Halonen Lauri
Renner–Teller interactions coupled to large spin–orbit splittings: The BrCN+ case
Biczysko Małgorzata, Tarroni Riccardo
Variational calculations of HBN energy levels in the X 2Π and A 2 Σ+ states
Biczysko Małgorzata, Tarroni Riccardo, Carter Stuart
Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+
Biczysko Małgorzata, Tarroni Riccardo
Theoretical study of anharmonic resonances in HBS+
Biczysko Małgorzata, Tarroni Riccardo