Article cité par

La fonctionnalité Article cité par… liste les citations d'un article. Ces citations proviennent de la base de données des articles de EDP Sciences, ainsi que des bases de données d'autres éditeurs participant au programme CrossRef Cited-by Linking Program. Vous pouvez définir une alerte courriel pour être prévenu de la parution d'un nouvel article citant " cet article (voir sur la page du résumé de l'article le menu à droite).

Article cité :

Isolation of a Staudinger‐type Intermediate Utilizing a Five‐Membered Phosphorus‐Centered Biradicaloid

Y. Pilopp, J. Bresien, K. P. Lüdtke and A. Schulz
Chemistry – A European Journal 31 (8) (2025)
https://doi.org/10.1002/chem.202403893

Revisiting Butafulvene Formation by Thermal Dimerization of Fluorene‐Based Dialkynes ‐ Effects of Aromatic Substituents

Moritz P. Schuldt, Tatjana Maximenko, Frank Rominger and Michael Mastalerz
Chemistry – A European Journal 31 (1) (2025)
https://doi.org/10.1002/chem.202403049

Experimental and theoretical approaches to structural, spectroscopic, electronic and NLO properties of a herbicide fentrazamide

Semiha Bahçeli and Halil Gökce
Journal of Molecular Structure 1321 140194 (2025)
https://doi.org/10.1016/j.molstruc.2024.140194

Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations

Federica Santoro, Vincenzo Maria D’Amore, Alessio Zavaroni, Isidora Diakogiannaki, Dominga Rogolino, Mauro Carcelli, Alfonso Carotenuto, Luciana Marinelli, Francesco Saverio Di Leva, Diego Brancaccio and Greta Donati
The Journal of Chemical Physics 162 (9) (2025)
https://doi.org/10.1063/5.0252833

Simulating Magnetic Field-Driven Real-Time Quantum Dynamics Using London Nuclear–Electronic Orbital Approach

Diandong Tang, Aodong Liu, Tanner Culpitt, Sharon Hammes-Schiffer and Xiaosong Li
Journal of Chemical Theory and Computation 21 (9) 4357 (2025)
https://doi.org/10.1021/acs.jctc.5c00273

From Weak Interactions to High Stability: Deciphering the Streptavidin–Biotin Interaction through NMR and Computational Analysis

Aleksandra L. Ptaszek, Sarah Kratzwald, Filip Sagan, Mario Migotti, Pedro A. Sánchez-Murcia, Robert Konrat and Gerald Platzer
The Journal of Physical Chemistry B 129 (20) 4917 (2025)
https://doi.org/10.1021/acs.jpcb.5c00155

Diborane and Bis(boryl) Complexes of Osmium Stabilized in the Coordination Sphere of [Cp*Os] (Cp* = η5-C5Me5)

Debipada Chatterjee, Sampad Shyamal and Sundargopal Ghosh
Organometallics 44 (10) 1075 (2025)
https://doi.org/10.1021/acs.organomet.5c00076

A Stable Carbon‐Centered Radical Showing Six Amphoteric Redox States

Ali S. Acan, Jonas O. Wenzel, Frank Breher and Joachim Podlech
Chemistry – A European Journal 31 (6) (2025)
https://doi.org/10.1002/chem.202403670

Benchmark of Density Functional Theory in the Prediction of 13C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural Elucidation

Anton Florian Ketzel, Xiaolu Li, Martin Kaupp, Han Sun and Caspar Jonas Schattenberg
Journal of Chemical Theory and Computation 21 (2) 871 (2025)
https://doi.org/10.1021/acs.jctc.4c01407

Origin of 13C NMR chemical shifts elucidated based on molecular orbital theory: paramagnetic contributions from orbital-to-orbital transitions for the pre-α, α, β, α-X, β-X and ipso-X effects, along with effects from characteristic bonds and groups

Waro Nakanishi, Satoko Hayashi and Keigo Matsuzaki
RSC Advances 15 (3) 1924 (2025)
https://doi.org/10.1039/D4RA05980H

Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks

Xiaojie Wu, Qiming Sun, Zhichen Pu, Tianze Zheng, Wenzhi Ma, Wen Yan, Yu Xia, Zhengxiao Wu, Mian Huo, Xiang Li, Weiluo Ren, Sheng Gong, Yumin Zhang and Weihao Gao
WIREs Computational Molecular Science 15 (2) (2025)
https://doi.org/10.1002/wcms.70008

Cyclo‐P5− neu betrachtet: Das erstaunlich stabile unkoordinierte Pentaphospholid‐Anion

Moritz J. Ernst, Andrey Petrov, Mirjam Schröder, Björn Corzilius and Christian Müller
Angewandte Chemie 137 (24) (2025)
https://doi.org/10.1002/ange.202505853

Novel pseudomomentum-translational sum rule for the molecular Berry curvature

Dominik Steinmetz and Ansgar Pausch
The Journal of Chemical Physics 162 (15) (2025)
https://doi.org/10.1063/5.0261461

A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals

Mansi Bhati, Zhen Tao, Xuezhi Bian, Jonathan Rawlinson, Robert Littlejohn and Joseph E. Subotnik
The Journal of Physical Chemistry A 129 (20) 4573 (2025)
https://doi.org/10.1021/acs.jpca.4c07905

Reaktivität von Pnictaalumenen gegenüber 1,3‐Dipol‐Molekülen

Tim Wellnitz, Edgar Zander, Leonie Wüst, Jakob Boardman, Max Neubauer, Samuel Nees, Holger Braunschweig and Christian Hering‐Junghans
Angewandte Chemie (2025)
https://doi.org/10.1002/ange.202506356

Energy Response of Atomic and Molecular Orbitals in Nonuniform Magnetic Fields

Arun Kantholi, Nikhil Yenugu and Sangita Sen
The Journal of Physical Chemistry A 129 (6) 1566 (2025)
https://doi.org/10.1021/acs.jpca.4c06769

Magnetically induced current density: a semiempirical approach

Slavko Radenković and Slađana Đorđević
Physical Chemistry Chemical Physics 27 (26) 13976 (2025)
https://doi.org/10.1039/D5CP00638D

Exploring the potential of a novel n-vinylcarbazole-based optoelectronic polymer: A combined experimental and theoretical study on structural, vibrational, and physicochemical properties

Bouchra Ait Sidhoum, Hasnia Abdeldjebar, Mohammed Chakib Baghdadli and Rachid Meghabar
Journal of Molecular Structure 1344 142949 (2025)
https://doi.org/10.1016/j.molstruc.2025.142949

Orbital contributions to magnetically induced current densities using gauge-including atomic orbitals

Rinat T. Nasibullin, Maria Dimitrova, Rashid R. Valiev and Dage Sundholm
Chemical Science 16 (18) 8040 (2025)
https://doi.org/10.1039/D5SC00627A

Synthesis, Biotransformation, Characterization, and DFT Study of Organic Azachalcone Dyes and Secondary Metabolites with Biological and Conformation Dependence of Dipolar-Octupolar NLO Responses

Victoria L. Ribeiro, Neidy S. S. dos Santos, Raira V. S. de Oliveira, Joselina A. Carvalho, Viviane V. Garcia, Hartmann J. S. Brito-Junior, Willibrodus Usfinit, Mayra Pinheiro, Taicia Fill, Rodrigo Gester, Patricio F. Provasi, Sylvio Canuto, Heriberto R. Bitencourt, Patricia S. B. Marinho and Andrey M. R. Marinho
ACS Omega 10 (11) 10962 (2025)
https://doi.org/10.1021/acsomega.4c09074

Molecular Aharonov–Bohm-type interferometers based on porphyrin nanorings

Chi Y. Cheng, Gil Harari, Igor Rončević, Juan E. Peralta, Harry L. Anderson, Andrew M. Wibowo-Teale and Oded Hod
Chemical Science 16 (10) 4392 (2025)
https://doi.org/10.1039/D4SC07992B

The Insertion Reactions of GeCl2 with Mono‐ and Bis‐κ2‐N,S‐Chelated Ru(II) Complexes

Asif Ahmad, Faneesha Assanar, Urvashi Gupta, Pratima Shukla, Selvarajan Nagendran and Sundargopal Ghosh
European Journal of Inorganic Chemistry 28 (3) (2025)
https://doi.org/10.1002/ejic.202400660

Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities Using Gauge-Including Atomic Orbitals

Sophia Burger, Stella Stopkowicz and Jürgen Gauss
The Journal of Physical Chemistry A 129 (2) 623 (2025)
https://doi.org/10.1021/acs.jpca.4c07421

Novel tetradentate N2O2 water-soluble Schiff Base and its Al(III) complex: Synthesis, structural characterization, and correlations between structure and stability against hydrolysis

Hajer Bouznif, Licínia L.G. Justino, Maria I.L. Soares, Telma Costa, M. Luísa Ramos, Timur Nikitin, Teresa M.V.D. Pinho e Melo, Nabil Zouari and Rui Fausto
Journal of Molecular Structure 1331 141581 (2025)
https://doi.org/10.1016/j.molstruc.2025.141581

The Amsterdam Modeling Suite

Evert Jan Baerends, Nestor F. Aguirre, Nick D. Austin, Jochen Autschbach, F. Matthias Bickelhaupt, Rosa Bulo, Chiara Cappelli, Adri C. T. van Duin, Franco Egidi, Célia Fonseca Guerra, Arno Förster, Mirko Franchini, Theodorus P. M. Goumans, Thomas Heine, Matti Hellström, Christoph R. Jacob, Lasse Jensen, Mykhaylo Krykunov, Erik van Lenthe, Artur Michalak, Mariusz M. Mitoraj, Johannes Neugebauer, Valentin Paul Nicu, Pier Philipsen, Harry Ramanantoanina, et al.
The Journal of Chemical Physics 162 (16) (2025)
https://doi.org/10.1063/5.0258496

Three-Dimensional Atomic-Level Structure of an Amorphous Glucagon-Like Peptide-1 Receptor Agonist

Daria Torodii, Manuel Cordova, Jacob B. Holmes, Pinelopi Moutzouri, Tommaso Casalini, Sten O. Nilsson Lill, Arthur C. Pinon, Christopher S. Knee, Anna Svensk Ankarberg, Okky Dwichandra Putra, Staffan Schantz and Lyndon Emsley
Journal of the American Chemical Society 147 (20) 17077 (2025)
https://doi.org/10.1021/jacs.5c01925

Cyclopentannulated Decacyclenes as Carbon‐Based Multistage Electron Acceptors

Silas C. Eiden, Erik Misselwitz, Frank Rominger and Milan Kivala
Chemistry – An Asian Journal (2025)
https://doi.org/10.1002/asia.202500551

Reactivity of Pnictaalumenes Towards 1,3‐Dipole Molecules

Tim Wellnitz, Edgar Zander, Leonie Wüst, Jakob Boardman, Max Neubauer, Samuel Nees, Holger Braunschweig and Christian Hering‐Junghans
Angewandte Chemie International Edition (2025)
https://doi.org/10.1002/anie.202506356

Quantum mechanical and machine learning prediction of rotational energy barriers in halogenated aromatic alcohols

Steven T. Cerabona, Gordon G. Brown and Leah B. Casabianca
Journal of Molecular Modeling 31 (3) (2025)
https://doi.org/10.1007/s00894-025-06321-y

Photovoltaic performance of 4-Cyano-3-fluorobenzaldehyde: spectroscopic (FT-IR, 1H and 13C-NMR, FT-Raman, and UV–vis.) and DFT studies

Semiha Bahçeli, Ebru Karakaş Sarıkaya and Ömer Dereli
Research on Chemical Intermediates 51 (5) 2645 (2025)
https://doi.org/10.1007/s11164-025-05564-x

Cyclo‐P5− Revisited: The Surprisingly Stable Uncoordinated Pentaphospholide Anion

Moritz J. Ernst, Andrey Petrov, Mirjam Schröder, Björn Corzilius and Christian Müller
Angewandte Chemie International Edition 64 (24) (2025)
https://doi.org/10.1002/anie.202505853

Synthesis, Characterization, and Reactivity of Aminotroponiminate-Based Difluoroboranes: A Pathway toward Bore(boro)nium Cations

Rahul Kumar Yadav, Darakshan Parveen, Parmod Jangra, Bijan Mondal and Dipak Kumar Roy
Inorganic Chemistry 64 (22) 10780 (2025)
https://doi.org/10.1021/acs.inorgchem.5c00451

Leveraging relaxation-optimized 1H–13CF correlations in 4-19F-phenylalanine as atomic beacons for probing structure and dynamics of large proteins

Andras Boeszoermenyi, Denitsa L. Radeva, Sebastian Schindler, Veronica Valadares, Krishna M. Padmanabha Das, Abhinav Dubey, Thibault Viennet, Max Schmitt, Peter Kast, Vladimir M. Gelev, Nikolay Stoyanov, Nikola Burdzhiev, Ognyan Petrov, Scott Ficarro, Jarred Marto, Ezekiel A. Geffken, Sirano Dhe-Paganon, Hyuk-Soo Seo, Nathan D. Alexander, Richard B. Cooley, Ryan A. Mehl, Helena Kovacs, Clemens Anklin, Wolfgang Bermel, Ilya Kuprov, et al.
Nature Chemistry 17 (6) 835 (2025)
https://doi.org/10.1038/s41557-025-01818-8

On the Facile Synthesis of Triazaarsoles Using Acyclic Precursors

Lilian S. Szych, Daniel S. Frost, Moritz J. Ernst, Jonas Bresien, Manuela Weber, Annelie Puhlmann, Luise Sander and Christian Müller
Chemistry – A European Journal 31 (27) (2025)
https://doi.org/10.1002/chem.202500514

Reconsidering the Structures of Tetillapyrone, Nortetillapyrone, Ochraceopyronide, and Rhizoaspergillin A

Brodie W. Bulcock, Gavin R. Flematti and Samuele Sala
Journal of Natural Products (2025)
https://doi.org/10.1021/acs.jnatprod.5c00584

Syntheses, structures, and bonding of boron containing niobium and ruthenium clusters stabilized by chalcogens

Subhash Bairagi, Debipada Chatterjee, Aishee De, Marie Cordier, Thierry Roisnel and Sundargopal Ghosh
Journal of Organometallic Chemistry 1012 123126 (2024)
https://doi.org/10.1016/j.jorganchem.2024.123126

Aromaticity in the Electronic Ground and Lowest Triplet States of Molecules with Fused Thiophene Rings

Edward Cummings and Peter B. Karadakov
Chemistry – A European Journal 30 (20) (2024)
https://doi.org/10.1002/chem.202303724

Helically Chiral π‐Expanded Azocines Through Regioselective Beckmann Rearrangement and Their Charged States

Jan Borstelmann, Lars Schneider, Frank Rominger, Felix Deschler and Milan Kivala
Angewandte Chemie 136 (29) (2024)
https://doi.org/10.1002/ange.202405570

The σ+π dual aromaticity of typical bi‐tetrazole ring molecule TKX‐50

Chunhai Yang, Huilong Dong, Xue Li, Ning Zhou, Yi Liu, Junxun Jin and Yinjun Wang
ChemPhysChem 25 (7) (2024)
https://doi.org/10.1002/cphc.202400005

Helically Chiral π‐Expanded Azocines Through Regioselective Beckmann Rearrangement and Their Charged States

Jan Borstelmann, Lars Schneider, Frank Rominger, Felix Deschler and Milan Kivala
Angewandte Chemie International Edition 63 (29) (2024)
https://doi.org/10.1002/anie.202405570

Structural analysis of Kynurenic acid and derivatives by NMR spectroscopy and DFT calculations

María S. Shmidt, María F. Martini, Guido A. Oppezzo, Juan M. Lázaro Martínez, Florencia Di Salvo, Lucas Fabian, Albertina G. Moglioni and María M. Blanco
Journal of Molecular Structure 1308 138077 (2024)
https://doi.org/10.1016/j.molstruc.2024.138077

Ligand 1H NMR Chemical Shifts as Accurate Reporters for Protein‐Ligand Binding Interfaces in Solution**

Gerald Platzer, Aleksandra L. Ptaszek, Jark Böttcher, Julian E. Fuchs, Leonhard Geist, Daniel Braun, Darryl B. McConnell, Robert Konrat, Pedro A. Sánchez‐Murcia and Moriz Mayer
ChemPhysChem 25 (1) (2024)
https://doi.org/10.1002/cphc.202300636

Trapping an Elusive Phosphanyl‐Phosphaalumene

Lilian S. Szych, Lars Denker, Joey Feld and Jose M. Goicoechea
Chemistry – A European Journal 30 (34) (2024)
https://doi.org/10.1002/chem.202401326

The approximate coupled-cluster methods CC2 and CC3 in a finite magnetic field

Marios-Petros Kitsaras, Laura Grazioli and Stella Stopkowicz
The Journal of Chemical Physics 160 (9) (2024)
https://doi.org/10.1063/5.0189350

Real-Time TDDFT Using Noncollinear Functionals

Hao Li, Zhichen Pu, Yi Qin Gao and Yunlong Xiao
Journal of Chemical Theory and Computation 20 (23) 10477 (2024)
https://doi.org/10.1021/acs.jctc.4c01218

Calculation of divergenceless magnetically induced current density in molecules

Guglielmo Monaco, Francesco F. Summa, Riccardo Zanasi and Raphael J. F. Berger
The Journal of Chemical Physics 161 (19) (2024)
https://doi.org/10.1063/5.0242319

Borate ligand derived from CS2 unveiling ruthenium dithioformate and trithia-borinane complexes

Asif Ahmad, Sourav Gayen, Shivankan Mishra, Zeenat Afsan, Laure Vendier and Sundargopal Ghosh
Polyhedron 256 116986 (2024)
https://doi.org/10.1016/j.poly.2024.116986

Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts

Caspar Jonas Schattenberg and Martin Kaupp
The Journal of Physical Chemistry A 128 (11) 2253 (2024)
https://doi.org/10.1021/acs.jpca.3c08507

Osmaborane Clusters with B4 and B5 Rings Stabilized in the Coordination Sphere of {OsLn} (Ln = η5-C5Me5 or H2(PPh3)2)

Sampad Shyamal, Debipada Chatterjee, Ketaki Kar and Sundargopal Ghosh
Inorganic Chemistry 63 (46) 21838 (2024)
https://doi.org/10.1021/acs.inorgchem.4c02140

Phosphaarsenes – Combining Phospha‐ and Arsa‐Wittig‐Reagents

Henrik Beer, Jan‐Erik Siewert, Mirjam Schröder, Malte Fischer, Björn Corzilius and Christian Hering‐Junghans
ChemPlusChem 89 (7) (2024)
https://doi.org/10.1002/cplu.202400120

Modeling solvent effects and convergence of 31P‐NMR shielding calculations with COBRAMM

Francesco Calcagno, Boris Maryasin, Marco Garavelli, Davide Avagliano and Ivan Rivalta
Journal of Computational Chemistry 45 (18) 1562 (2024)
https://doi.org/10.1002/jcc.27338

Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules

Liliana Mammino and Luis Alvarez-Thon
Theoretical Chemistry Accounts 143 (5) (2024)
https://doi.org/10.1007/s00214-024-03116-x

An investigation on spectroscopic, linear and nonlinear optical parameters of a potential NLO compound

Adil Başoğlu, Nazmiye Öner, Davut Avcı, Ömer Tamer and Yusuf Atalay
Optical and Quantum Electronics 56 (12) (2024)
https://doi.org/10.1007/s11082-024-06915-5

Towards 2D Borane Chemistry in Hexagonal Cyclic Compounds

Rubén López‐Sánchez, Maxime Ferrer, Josep M. Oliva‐Enrich, Ibon Alkorta and José Elguero
ChemPhysChem 25 (7) (2024)
https://doi.org/10.1002/cphc.202300809

Indenoannulated Tridecacyclene: An All‐Carbon Seven‐Stage Redox‐Amphoter

Erik Misselwitz, Jonas Spengler, Frank Rominger and Milan Kivala
Chemistry – A European Journal 30 (34) (2024)
https://doi.org/10.1002/chem.202400696

Unveiling Liquid‐Phase Exfoliation of Graphite and Boron Nitride Using Fluorescent Dyes Through Combined Experiments and Simulations

Yilin He, Xuliang Qian, Guilherme Carneiro Queiroz da Silva, Cristian Gabellini, Matteo Andrea Lucherelli, Giacomo Biagiotti, Barbara Richichi, Cécilia Ménard‐Moyon, Huajian Gao, Paola Posocco and Alberto Bianco
Small 20 (26) (2024)
https://doi.org/10.1002/smll.202307817

Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phase

Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters and Trygve Helgaker
The Journal of Chemical Physics 161 (18) (2024)
https://doi.org/10.1063/5.0229854

Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy

Diandong Tang, Shichao Sun and Xiaosong Li
Journal of Chemical Theory and Computation 20 (22) 9917 (2024)
https://doi.org/10.1021/acs.jctc.4c01028

Osmium Borallyl Complexes: Structure and Bonding of [L(PPh3)(H)Os(ηn-B3H5L′2)], (L = H, Cp*; n = 5, 3; L′ = C5H4NS, H) (Cp* = η5-C5Me5)

Sourav Gayen, Sampad Shyamal, Faneesha Assanar and Sundargopal Ghosh
Organometallics 43 (22) 2935 (2024)
https://doi.org/10.1021/acs.organomet.4c00385

Tricyanmethan oder Dicyanketenimin – Silylierung macht den Unterschied

Jonas Surkau, Jonas Bresien, Dirk Michalik and Axel Schulz
Angewandte Chemie 136 (48) (2024)
https://doi.org/10.1002/ange.202413565

Theoretical prediction of closed‐shell paramagnetism for scandium and yttrium hydride

Laura Grazioli, Luca T. Schleicher, Stella Stopkowicz and Jürgen Gauss
Journal of Computational Chemistry 45 (15) 1215 (2024)
https://doi.org/10.1002/jcc.27305

Effect of Fluorine Substitution on Magnetizabilities: Insights from Density Functional Theory and Benchmark Coupled-Cluster Calculations

Terri E. Field-Theodore, Peter R. Taylor and David J. D. Wilson
The Journal of Physical Chemistry A 128 (44) 9645 (2024)
https://doi.org/10.1021/acs.jpca.4c05849

Finite-field Cholesky decomposed coupled-cluster techniques (ff-CD-CC): theory and application to pressure broadening of Mg by a He atmosphere and a strong magnetic field

Simon Blaschke, Marios-Petros Kitsaras and Stella Stopkowicz
Physical Chemistry Chemical Physics 26 (46) 28828 (2024)
https://doi.org/10.1039/D4CP03103B

Synergistic effects of steric constraints and non-covalent interactions in copper(ii) chloro-nitro-benzoato complexes: synthesis, structural characterization, theoretical investigations, antimicrobial studies, and molecular docking analyses

Chetan Chauhan, Santosh Kumar, Rajesh Kumar, Anju Saini and Thammarat Aree
New Journal of Chemistry 48 (9) 3829 (2024)
https://doi.org/10.1039/D3NJ05361J

Large Orbital Moment and Dynamical Jahn-Teller Effect of AlCl-Phthalocyanine on Cu(100)

Chao Li, Marie-Laure Bocquet, Yan Lu, Nicolas Lorente, Manuel Gruber, Richard Berndt and Alexander Weismann
Physical Review Letters 133 (12) (2024)
https://doi.org/10.1103/PhysRevLett.133.126201

Influence of Selective Deoxyfluorination on the Molecular Structure of Type-2 N-Acetyllactosamine

Martin Kurfiřt, Lucie Červenková Št’astná, Martin Dračínský, Radek Pohl, Ivana Císařová, Jan Sýkora, Martin Balouch, Michal Baka, Vojtěch Hamala, F. Javier Cañada, Ana Ardá, Jesús Jiménez-Barbero and Jindřich Karban
The Journal of Organic Chemistry 89 (17) 11875 (2024)
https://doi.org/10.1021/acs.joc.4c00879

Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity

Alberto Barlini, Andrea Bianchi, Enrico Ronca and Henrik Koch
Journal of Chemical Theory and Computation (2024)
https://doi.org/10.1021/acs.jctc.4c00195

The versatility of the Cholesky decomposition in electronic structure theory

Thomas Bondo Pedersen, Susi Lehtola, Ignacio Fdez. Galván and Roland Lindh
WIREs Computational Molecular Science 14 (1) (2024)
https://doi.org/10.1002/wcms.1692

Comprehensive computational insights on the conformations, electronic properties and binding mechanism of mescaline: A hallucinogenic molecule

Poonam Bhadoria, Aastha Tiwari, Alok Jain and Venkatnarayan Ramanathan
Journal of Molecular Liquids 400 124562 (2024)
https://doi.org/10.1016/j.molliq.2024.124562

Supramolecular self assembly in [Cu(ethanolamine)2(4-chloro-3-nitrobenzoate)2]: Synthesis, structural Characterization, theoretical Investigations, in-vitro and in-silico- antibacterial analyses

Chetan Chauhan, Rishika, Arvind K. Bhatt, Deeksha Kumari, Jitendra Kumar, Anju Saini, Subhash Sharma, Santosh Kumar and Rajesh Kumar
Inorganica Chimica Acta 572 122286 (2024)
https://doi.org/10.1016/j.ica.2024.122286

Paramagnetic Nuclear Magnetic Resonance Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods

Yannick J. Franzke, Florian Bruder, Sebastian Gillhuber, Christof Holzer and Florian Weigend
The Journal of Physical Chemistry A 128 (3) 670 (2024)
https://doi.org/10.1021/acs.jpca.3c07093

Doubly Base-Stabilized Diborane(4) and Borato-Boronium Species and Their Chemistry with Chalcogens

Asif Ahmad, Sourav Gayen, Shivankan Mishra, Zeenat Afsan, Sébastien Bontemps and Sundargopal Ghosh
Inorganic Chemistry 63 (7) 3376 (2024)
https://doi.org/10.1021/acs.inorgchem.3c03961

Electron and Spin Delocalization in [Co6Se8(PEt3)6]0/+1 Superatoms

Yunyao Xu, Jia Chen, Alexander P. Aydt, Lichirui Zhang, Ivan Sergeyev, Eric G. Keeler, Bonnie Choi, Shoushou He, David R. Reichman, Richard A. Friesner, Colin Nuckolls, Michael L. Steigerwald, Xavier Roy and Ann E. McDermott
ChemPhysChem 25 (2) (2024)
https://doi.org/10.1002/cphc.202300064

Quantitative Analysis of 2D EXSY NMR Spectra of Strongly Coupled Spin Systems in Transmembrane Exchange

Dmitry Shishmarev, Clement Q. Fontenelle, Bruno Linclau, Ilya Kuprov and Philip W. Kuchel
ChemBioChem 25 (3) (2024)
https://doi.org/10.1002/cbic.202300597

Combined FTIR/Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol

Poonam Bhadoria and V. Ramanathan
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 304 123399 (2024)
https://doi.org/10.1016/j.saa.2023.123399

Hetero-trimetallic complexes comprising bridging boryl and borylene ligands: an experimental and theoretical study

Subhash Bairagi, Soumen Giri, Deepak Kumar Patel, Diana Luong, Boniface P. T. Fokwa and Sundargopal Ghosh
Dalton Transactions 53 (7) 3191 (2024)
https://doi.org/10.1039/D3DT03907B

A Perspective on the Simulation of Electronic Circular Dichroism and Circularly Polarized Luminescence Spectra in Chiral Solid Materials

Marco Caricato
The Journal of Physical Chemistry A 128 (7) 1197 (2024)
https://doi.org/10.1021/acs.jpca.3c08095

Efficient microwave-assisted synthesis of 1-hexylpyridin-1-ium bromide: Anion exchange to acetate and fundamentals tools to probe its interaction with RuCl3

P.U. Ashvin I. Fernando, Gilbert K. Kosgei, Timothy C. Schutt, Johanna Jernberg, Ashlyn M. Koval, Travis L. Thornell and Ashley N. Kimble
Journal of Molecular Liquids 397 124080 (2024)
https://doi.org/10.1016/j.molliq.2024.124080

Polaritonic response theory for exact and approximate wave functions

Matteo Castagnola, Rosario Roberto Riso, Alberto Barlini, Enrico Ronca and Henrik Koch
WIREs Computational Molecular Science 14 (1) (2024)
https://doi.org/10.1002/wcms.1684

A spin–flip study of the diradical isomers of pyrrole, furan, and thiophene

Zhijian Chen, Sebastian Mendoza-Gomez, Jean E. Azar-Tanguay, Christine M. F. Ancajas, Dominic A. Sirianni and Carol A. Parish
The Journal of Chemical Physics 161 (15) (2024)
https://doi.org/10.1063/5.0233736

On the Keto‐Enol‐Tautomerism of 2‐(1‐Hydroxyethylidene)malononitrile and Its Lewis Adduct Formation with B(C6F5)3

Jonas Surkau, Jonas Bresien, Dirk Michalik, Mara Elén Rohregger, Alexander Villinger and Axel Schulz
European Journal of Organic Chemistry 27 (7) (2024)
https://doi.org/10.1002/ejoc.202301061

Fluorenyl-tethered N-heterocyclic carbene: An effective ancillary support for heteroleptic magnesium organometallics

Sumana Mondal, Subham Sarkar, Dibyendu Mallick and Debabrata Mukherjee
Polyhedron 251 116849 (2024)
https://doi.org/10.1016/j.poly.2024.116849

Extended shortwave infrared absorbing antiaromatic fluorenium-indolizine chromophores

William E. Meador, Matthew A. Saucier, Max R. Tucker, Nicholas A. Kruse, Alexander J. Mobley, Connor R. Brower, Sean R. Parkin, Kensha M. Clark, Nathan I. Hammer, Gregory S. Tschumper and Jared H. Delcamp
Chemical Science 15 (31) 12349 (2024)
https://doi.org/10.1039/D4SC00733F

The Azide‐Wittig Reaction

Kushik, A. Petrov, D. Ranieri, L. Edelmann, T. Beweries and C. Hering‐Junghans
Angewandte Chemie International Edition 63 (50) (2024)
https://doi.org/10.1002/anie.202412982

Synthesis, structural characterization, DFT and molecular dynamics simulations of dinuclear (μ-hydroxo)-bridged triethanolamine copper(ii) complexes: efficient candidates towards visible light-mediated photo-Fenton degradation of organic dyes

Chetan Chauhan, Tanuj, Rajesh Kumar, Jitendra Kumar, Subhash Sharma, Samia Benmansour and Santosh Kumar
Dalton Transactions 53 (32) 13638 (2024)
https://doi.org/10.1039/D4DT01463D

3a-(4-Chlorophenyl)-1-thioxo-2,3,3a,4-tetrahydroimidazo[1,5-a]quinazolin-5(1H)-one

Andrea Defant, Nicole Innocenti and Ines Mancini
Molbank 2024 (3) M1859 (2024)
https://doi.org/10.3390/M1859

Importance of Polarizable Embedding for Computing Optical Rotation: The Case of Camphor in Ethanol

Michele Nottoli, Edoardo Vanich, Lorenzo Cupellini, Giovanni Scalmani, Chiara Pelosi and Filippo Lipparini
The Journal of Physical Chemistry Letters 15 (31) 7992 (2024)
https://doi.org/10.1021/acs.jpclett.4c01550

Quasi one-dimensional organic conductors: from Fröhlich conductivity and Peierls insulating state to magnetically-mediated superconductivity, a retrospective

Denis Jerome and Claude Bourbonnais
Comptes Rendus. Physique 25 (G1) 17 (2024)
https://doi.org/10.5802/crphys.164

Quantum chemical package Jaguar: A survey of recent developments and unique features

Yixiang Cao, Ty Balduf, Michael D. Beachy, M. Chandler Bennett, Art D. Bochevarov, Alan Chien, Pavel A. Dub, Kenneth G. Dyall, James W. Furness, Mathew D. Halls, Thomas F. Hughes, Leif D. Jacobson, H. Shaun Kwak, Daniel S. Levine, Daniel T. Mainz, Kevin B. Moore, Mats Svensson, Pablo E. Videla, Mark A. Watson and Richard A. Friesner
The Journal of Chemical Physics 161 (5) (2024)
https://doi.org/10.1063/5.0213317

Computational studies on a selection of phosphite esters as antioxidants for polymeric materials

A. M. Karthika, Tiju Thomas and Cyril Augustine
Journal of Molecular Modeling 30 (8) (2024)
https://doi.org/10.1007/s00894-024-06045-5