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Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-25 Aleksandr A. Chamkin, Elena S. Chamkina
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Unraveling the structure–property relationship of novel thiophene and furan‐fused cyclopentadienyl chromophores for nonlinear optical applications J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-23 Hejing Sun
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Theoretical study on the carbon nanomaterial‐supported Pt complex electrocatalysts for efficient and selective chlorine evolution reaction J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-17 Jewel Hossen, Naoki Nakatani
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Electronic structure of the strongly correlated electron system plutonium hexaboride: A study from single‐particle approximations and many‐body calculations J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-16 Ru‐song Li, Xin Qu, Jin‐tao Wang, Fei Wang, Zheng Xie
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First principles insight into the study of the structural, stability, and optoelectronic properties of alkali‐based single halide perovskite ZSnCl3 (Z = Na/K) materials for photovoltaic applications J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-15 Tesfaye Abebe Geleta, Debidatta Behera, Nabil Bouri, Victor José Ramirez Rivera, Fredy Mamani Gonzalo
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MARVEL analysis of high‐resolution rovibrational spectra of 16O12C18O J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-13 Dunia Alatoom, Mohammad Taha I. Ibrahim, Tibor Furtenbacher, Attila G. Császár, M. Alghizzawi, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson
Empirical rovibrational energy levels are presented for the third most abundant, asymmetric carbon dioxide isotopologue, 16O12C18O, based on a compiled dataset of experimental rovibrational transitions collected from the literature. The 52 literature sources utilized provide 19,438 measured lines with unique assignments in the wavenumber range of 2–12,676 cm−1. The MARVEL (Measured Active Rotational‐Vibrational
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Three‐dimensional representation of the pure electric‐dipole and the mixed first hyperpolarizabilities: The modified unit sphere representation J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-11 Andrea Bonvicini, Benoît Champagne
In this work, the theory of the modified unit sphere representation (mUSR) has been proposed as a computational tool suitable for the three‐dimensional representation of the pure electric‐dipole [] as well as of the mixed electric‐dipole/magnetic‐dipole [ and ] or electric‐dipole/electric‐quadrupole [ and ] first hyperpolarizabilities. These five quantities are Cartesian tensors and they are responsible
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Ab initio exploration of low‐lying electronic states of linear and bent MNX+ (M = Ca, Sr, Ba, Ra; X = O, S, Se, Te, Po) and their origins J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-09 Isuru R. Ariyarathna
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Preface of Carlo Adamo's virtual special issue J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-09 Éric Brémond, Ilaria Ciofini, Frédéric Labat, Vincent Tognetti
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An improved DIIS method using a versatile residual matrix to accelerate SCF starting from a crude guess J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-09 Linping Hu, Yanoar Pribadi Sarwono, Yonglong Ding, Fang He, Rui‐Qin Zhang
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A systematic first‐principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half‐Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-06 Md. Tarekuzzaman, Mohammad Hasin Ishraq, Md. Atikur Rahman, Ahmed Irfan, Md. Zillur Rahman, Mist. Shamima Akter, Sumaya Abedin, M. A. Rayhan, Md. Rasheduzzaman, M. Moazzam Hossen, Md. Zahid Hasan
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Carbamic acid and its dimer: A computational study J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-06 Cristina Puzzarini, Silvia Alessandrini
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Comparative study of the photocatalytic activity of g‐C3N4/MN4 (M = Mn, Fe, Co) for water splitting reaction: A theoretical study J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-06 Dhilshada. V. N, Sabyasachi Sen, Mausumi Chattopadhyaya
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Computational predictions of cocrystal formation: A benchmark study of 28 assemblies comparing five methods from high‐throughput to advanced models J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-03 Robert Fox, Joaquin Klug, Damien Thompson, Anthony Reilly
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Intermolecular interaction energies with AROFRAG–A systematic approach for fragmentation of aromatic molecules J. Comput. Chem. (IF 3.4) Pub Date : 2024-07-01 Emran Masoumifeshani, Tatiana Korona
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A variant on the CREST iMTD algorithm for noncovalent clusters of flexible molecules J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-30 Nathanael J. King, Ian D. LeBlanc, Alex Brown
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Monovalent cation binding to model systems and the macrocyclic depsipeptide, emodepside J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-26 Govindan Subramanian, Kanika Manchanda, Yirong Mo, Rohit Y. Sathe, Prasad V. Bharatam
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Foreword to the special issue on machine learning/artificial intelligence J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-26 Gernot Frenking
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Exploring the influence of metal cations on individual hydrogen bonds in Watson–Crick guanine–cytosine DNA base pair: An interacting quantum atoms analysis J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-24 F. Pakzad, K. Eskandari
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Predicting redox potentials by graph‐based machine learning methods J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-24 Linlin Jia, Éric Brémond, Larissa Zaida, Benoit Gaüzère, Vincent Tognetti, Laurent Joubert
The evaluation of oxidation and reduction potentials is a pivotal task in various chemical fields. However, their accurate prediction by theoretical computations, which is a complementary task and sometimes the only alternative to experimental measurement, may be often resource‐intensive and time‐consuming. This paper addresses this challenge through the application of machine learning techniques,
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Fast vibrational analysis of molecular systems J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-22 Hugo Petitjean, Aude Giard, Jean‐Pierre Flament, Catherine Berthomieu, Dorothée Berthomieu
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Accelerating wavepacket propagation with machine learning J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-21 Kanishka Singh, Ka Hei Lee, Daniel Peláez, Annika Bande
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Blueshift of the CN stretching vibration of acetonitrile in solution: computational and experimental study J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-21 Francesco Muniz‐Miranda, Alfonso Pedone, Maria Cristina Menziani
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SAnDReS 2.0: Development of machine‐learning models to explore the scoring function space J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-20 Walter Filgueira de Azevedo, Rodrigo Quiroga, Marcos Ariel Villarreal, Nelson José Freitas da Silveira, Gabriela Bitencourt‐Ferreira, Amauri Duarte da Silva, Martina Veit‐Acosta, Patricia Rufino Oliveira, Marco Tutone, Nadezhda Biziukova, Vladimir Poroikov, Olga Tarasova, Stéphaine Baud
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How the addition of atomic hydrogen to a multiple bond can be catalyzed by water molecules J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-17 Patrick Chaquin, Franck Fuster, Alexis Markovits
Observational data show complex organic molecules in the interstellar medium (ISM). Hydrogenation of small unsaturated carbon double bond could be one way for molecular complexification. It is important to understand how such reactivity occurs in the very cold and low-pressure ISM. Yet, there is water ice in the ISM, either as grain or as mantle around grains. Therefore, the addition of atomic hydrogen
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Magnetic properties of CrMnGen (n = 3–20) clusters J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-14 Kai Wang, Jun Zhao, Junji Guo, Shanbao Chen, Yapeng Zhao, Jiaye Chen, Yarui Wang, Le Liu, Chaoyong Wang, Zhiqing Liu
Due to the potential applications in next-generation micro/nano electronic devices and functional materials, magnetic germanium (Ge)-based clusters are receiving increasing attention. In this work, we reported the structures, electronic and magnetic properties of CrMnGen with sizes n = 3–20. Transition metals (TMs) of Cr and Mn tend to stay together and be surrounded by Ge atoms. Small sized clusters
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TS-tools: Rapid and automated localization of transition states based on a textual reaction SMILES input J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-08 Thijs Stuyver
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Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-07 Aurore E. F. Denjean, Jordan Rio, Ilaria Ciofini, Marie-Eve L. Perrin, Pierre-Adrien Payard
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Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-07 Vincent Tognetti, Laurent Joubert
In this proof-of-concept paper, we show how exchange-correlation effects can be simply recovered for interatomic energies within the interacting quantum atoms decomposition when local, gradient generalized, or meta-gradient generalized approximations are used in density functional theory (DFT) calculations. We also demonstrate how inhomogeneity and non-local effects can be introduced even from a pure
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Ionic liquids intercalation in titanium carbide MXenes: A first-principles investigation J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-07 Shaoze Zhang, De-en Jiang, Nan Zhou, Jiaxing Tang, Keyu Zhang, Yin Li, Junxian Hu, Changjun Peng, Honglai Liu, Bin Yang, Yaochun Yao
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Nature of partial sigma bond J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-05 Lam H. Nguyen, Thanh N. Truong
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The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazines J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-03 Nghia Nguyen Thi Minh, Carolin König
Oxazine dyes act as reporters of their near environment by the response of their fluorescence spectra. At the same time, their fluorescence spectra exhibit a pronounced vibrational progression. In this work, we computationally investigate the impact of near-environment models consisting of aggregated water as well as betaine molecules on the vibrational profile of fluorescence spectra of different
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POMSimulator: An open-source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates J. Comput. Chem. (IF 3.4) Pub Date : 2024-06-03 Enric Petrus, Jordi Buils, Diego Garay-Ruiz, Mireia Segado-Centellas, Carles Bo
Elucidating the speciation (in terms of concentration versus pH) and understanding the formation mechanisms of polyoxometalates remains a significant challenge, both in experimental and computational domains. POMSimulator is a new methodology that tackles this problem from a purely computational perspective. The methodology uses results from quantum mechanics based methods to automatically set up the
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Probing the range of applicability of structure‐ and energy‐adjusted QM/MM link bonds III: QM/MM MD simulations of solid‐state systems at the example of layered carbon structures J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-25 Felix R. S. Purtscher, Thomas S. Hofer
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The interaction of thiocyanate with peptides—A computational study J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-25 Orlando Crescenzi, Giuseppe Graziano
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Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-25 Antoine Salichon, Agustin Salcedo, Carine Michel, David Loffreda
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Size‐consistency and orbital‐invariance issues revealed by VQE‐UCCSD calculations with the FMO scheme J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-25 Kenji Sugisaki, Tatsuya Nakano, Yuji Mochizuki
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Effective prediction of SnO2 conduction band edge potential: The key role of surface oxygen vacancies J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-25 Gennaro Vincenzo Sannino, Adriana Pecoraro, Paola Delli Veneri, Michele Pavone, Ana Belén Muñoz‐García
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A systematic DFT study of structure and electronic properties of titanium dioxide J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-24 Asma Marzouk, Konstantinos D. Papavasileiou, Loukas D. Peristeras, Leendert Bezemer, Alexander P. van Bavel, Prathamesh M. Shenai, Ioannis G. Economou
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Tinned: A symbolic library for response theory and high‐order derivatives J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-23 Bin Gao
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Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-18 Wei‐Wei Wang, Tsunehiro Tanaka, Masahiro Ehara
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Mechanistic insights into the role of cyclodextrin in the regioselective radical CH trifluoromethylation of aromatic compounds J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-18 Kyohei Kawashima, Xu Lu, Yoichiro Kuninobu, Toshifumi Mori
The regioselective radical CH trifluoromethylation of aromatic compounds have been shown to proceed in good yield and high regioselectivity when cyclodextrin (CD) is present. Yet, the reaction mechanism and the role of CD during the reaction have remained obscure. To this end, here we performed density functional theory (DFT) calculations to the conformations obtained by semiempirical quantum mechanical
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Computational exploration of the copper(I)-catalyzed conversion of hydrazones to dihalogenated vinyldiazene derivatives J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-17 Ulviyya Askerova, Yusif Abdullayev, Namiq Shikhaliyev, Abel Maharramov, Valentine G. Nenajdenko, Jochen Autschbach
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Mapping the correlations between bandgap, HOMO, and LUMO trends for meta substituted Zn‐MOFs J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-17 Kyle I. Williamson, Daniel J. C. Herr, Yirong Mo
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Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-15 Anthony Scemama, Andreas Savin
In this article, we explore the construction of Hamiltonians with long-range interactions and their corrections using the short-range behavior of the wave function. A key aspect of our investigation is the examination of the one-particle potential, kept constant in our previous work, and the effects of its optimization on the adiabatic connection. Our methodology involves the use of a parameter-dependent
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Restriction on molecular fluxionality by substitution: A case study for the 1,10-dicyanobullvalene J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-14 Bin-Bin Pei, Hongjuan Yang, Cai-Yue Gao, Yuan Man, Yonggang Yang, Si-Dian Li
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Computational assessment of the use of graphene-based nanosheets as PtII chemotherapeutics delivery systems J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-13 Daniele Belletto, Vincenzo Vigna, Pierraffaele Barretta, Fortuna Ponte, Gloria Mazzone, Stefano Scoditti, Emilia Sicilia
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t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-13 Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
The orbital ordering (OO) resulting from the partial occupancy of the t2g d subshell of the transition metals in KBF3 (B = Sc, Ti, Ffe, Co) perovskites, and the many possible patterns arising from the coupling between the B sites, have been investigated at the quantum mechanical level (all electron Gaussian type basis set, B3LYP hybrid functional) in a 40 atoms supercell. The numerous patterns are
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Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-13 Aurélien Moncomble, Jean-Paul Cornard
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Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT-related properties J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-11 Pierraffaele Barretta, Stefano Scoditti, Daniele Belletto, Fortuna Ponte, Vincenzo Vigna, Gloria Mazzone, Emilia Sicilia
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Impact of protein conformations on binding free energy calculations in the beta-secretase 1 system J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-09 Hannah M. Baumann, David L. Mobley
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GraphEGFR: Multi-task and transfer learning based on molecular graph attention mechanism and fingerprints improving inhibitor bioactivity prediction for EGFR family proteins on data scarcity J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-07 Bundit Boonyarit, Nattawin Yamprasert, Pawit Kaewnuratchadasorn, Jiramet Kinchagawat, Chanatkran Prommin, Thanyada Rungrotmongkol, Sarana Nutanong
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Front Cover J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-07 Rian Koots, Yu Wang, Marjan Mirahmadi, Jesús Pérez‐Ríos
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Range-separated density functional theory using multiresolution analysis and quantum computing J. Comput. Chem. (IF 3.4) Pub Date : 2024-05-06 Nicolas Poirier, Jakob S. Kottmann, Alán Aspuru-Guzik, Luc Mongeau, Alireza Najafi-Yazdi