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Calculation of absolute Raman scattering cross-sections using vibrational self-consistent field/vibrational configuration interaction wave functions J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-22 Jhonatas R. Carvalho, Luciano N. Vidal
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Multiscale modeling of stochastic dynamics processes with MBN Explorer J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-16 Ilia A. Solov'yov, Gennady Sushko, Ida Friis, Andrey V. Solov'yov
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Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-16 Bun Chan, Amir Karton
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Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-14 Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov
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Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-09 Nikolai Andreadi, Dmitry Zankov, Kirill Karpov, Artem Mitrofanov
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The SHARK integral generation and digestion system J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-09 Frank Neese
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Protein–ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-09 Kenichiro Takaba, Chiduru Watanabe, Atsushi Tokuhisa, Yoshinobu Akinaga, Biao Ma, Ryo Kanada, Mitsugu Araki, Yasushi Okuno, Yusuke Kawashima, Hirotomo Moriwaki, Norihito Kawashita, Teruki Honma, Kaori Fukuzawa, Shigenori Tanaka
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Towards a transferable nonelectrostatic model for continuum solvation: The electrostatic and nonelectrostatic energy correction model J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-09 Dario Vassetti, Frédéric Labat
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Assessment of density functional approximations for N2 and CO2 physisorption on benzene and graphene J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-06 Víctor M. Rayón, Iván Cabria
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Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-06 Josef Tomeček, Cen Li, Georg Schreckenbach
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Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2SCH2) to ethylene and acetylene. A comparison with (valence) isoelectronic O3, SO2, CH2OO and CH2SO J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-06 Zoi Salta, Mauricio Vega-Teijido, Aline Katz, Nicola Tasinato, Vincenzo Barone, Oscar N. Ventura
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Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-05 Steven M. Maley, Graham R. Lief, Richard M. Buck, Orson L. Sydora, Qing Yang, Steven M. Bischof, Daniel H. Ess
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Theoretical exploration of the reactivity of cellulose models under non-thermal plasma conditions—mechanistic and NBO studies J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-07 Walid Lamine, Frédéric Guégan, François Jérôme, Gilles Frapper
Mechanistic details of cellulose depolymerization by non-thermal (atmospheric) plasma (NTAP) remains under-explored given the complexity of the medium. In this study, we have investigated the reaction mechanism of glycosidic-bond degradation triggered by reaction with hydroxyl radicals, considered as the principal reactive species in NTAP medium. In the first step of reaction sequence, H-abstraction
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Computational protocol for predicting 19F NMR chemical shifts for PFAS and connection to PFAS structure J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-06 Maleigh Mifkovic, Jessica Pauling, Shubham Vyas
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Lantern-type dinickel complexes: An exploration of possibilities for nickel–nickel bonding with bridging bidentate ligands J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-02 Derek R. Langstieh, Richard H. Duncan Lyngdoh, Robert Bruce King, Henry F. Schaefer
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The importance of four-membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-02 Gurudutt Dubey, Tejender Singh, Prasad V. Bharatam
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Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III) J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-31 Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis
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Sparse group selection and analysis of function-related residue for protein-state recognition J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-03 Fangyun Bai, Kin Ming Puk, Jin Liu, Hongyu Zhou, Peng Tao, Wenyong Zhou, Shouyi Wang
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Computational mechanistic studies on persulfate assisted p-phenylenediamine polymerization J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-01 Yusif Abdullayev, Ramil Rzayev, Jochen Autschbach
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Hydration of divalent lanthanides, Sm2+ and Eu2+: A molecular dynamics study with polarizable AMOEBA force field J. Comput. Chem. (IF 3.376) Pub Date : 2022-06-01 Hesam Arabzadeh, Chengwen Liu, Orlando Acevedo, Pengyu Ren, Wei Yang, Thomas Albrecht-Schönzart
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Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-31 Rodrigo D. Tosso, M. Natalia C. Zarycz, Ayelén Schiel, Luisa Goicoechea Moro, Héctor A. Baldoni, Emilio Angelina, Ricardo D. Enriz
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Composition-selective full inclusion host–guest interaction of azobenzene-containing photoresponsive nanoring with fullerene C60 J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-29 Kun Yuan, Mengyang Li, Yaoxiao Zhao, Yanzhi Liu, Xiang Zhao
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The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-26 Rabindranath Lo, Anna Mašínová, Maximilián Lamanec, Dana Nachtigallová, Pavel Hobza
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Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-25 D. Sravanakumar Perumalla, Sagar Ghorai, Tanmoy Pal, Drahomír Hnyk, Josef Holub, Eluvathingal D. Jemmis
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PyFREC 2.0: Software for excitation energy transfer modeling J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-24 Dmitri Kosenkov
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A quick solvation energy estimator based on electronegativity equalization J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-19 Sergei F. Vyboishchikov
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The physical nature of the ultrashort spike–ring interaction in iron maiden molecules J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-20 Mirosław Jabłoński
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Quantum chemical rovibrational analysis of aminoborane and its isotopologues J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-18 Moritz Schneider, Guntram Rauhut
Aminoborane, H2NBH2 and its isotopologues, H2N10BH2, D2NBD2, and D2N10BD2, have been studied by high-level ab initio methods. All calculations rely on multidimensional potential energy surfaces and dipole moment surfaces including high-order mode coupling terms, which have been obtained from electronic structure calculations at the level of explicitly correlated coupled-cluster theory, CCSD(T)-F12
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Automated reaction mechanisms and kinetics with the nudged elastic band method-based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-14 Guan Zhang, Jin Li, Xinxin Liang, Zongkuan Liu
To improve the transition state (TS) search capability in complex chemical environments, AMK_Mountain is constructed based on the automated reaction mechanisms and kinetics (AutoMeKin) package. AMK_Mountain does not distinguish the reaction type of the TSs, which is beneficial to obtaining a more comprehensive reaction mechanism. In this study, the first step of the alkaline hydrolysis process of nitrocellulose
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Accelerating the 3D reference interaction site model theory of molecular solvation with treecode summation and cut-offs J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-14 Leighton Wilson, Robert Krasny, Tyler Luchko
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Electrophilicity index revisited J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-12 Ranita Pal, Pratim Kumar Chattaraj
This review aims to be a comprehensive, authoritative, critical, and accessible review of general interest to the chemistry community; because the electrophilicity index is a very useful global reactivity descriptor defined within a conceptual density functional theory framework. Our group has also introduced electrophilicity based new global and local reactivity descriptors and also new associated
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Cage-size effects on the encapsulation of P2 by fullerenes J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-12 Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
The classic pnictogen dichotomy stands for the great contrast between triply bonding very stable N2 molecules and its heavier congeners, which appear as dimers or oligomers. A banner example involves phosphorus as it occurs in nature as P4 instead of P2, given its weak π-bonds or strong σ-bonds. The P2 synthetic value has brought Lewis bases and metal coordination stabilization strategies. Herein,
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Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-11 Bryan A. Raubenolt, Steven W. Rick
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Mechanistic aspects of the synthesis of seven-membered internal nitronates via stepwise [4 + 3] cycloaddition involving conjugated nitroalkenes: Molecular Electron Density Theory computational study J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-10 Agnieszka Kącka-Zych, Radomir Jasiński
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Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-10 Debabrata Pramanik, Aiswarya B. Pawar, Sudip Roy, Jayant Kumar Singh
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Development and testing of an algorithm for efficient MP2/CCSD(T) energy estimation of molecular clusters with the 2–body approach J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-06 Subodh S. Khire, Shridhar R. Gadre
This work reports the development and testing of an automated algorithm for estimating the energies of weakly bound molecular clusters employing correlated theory. Firstly, the monomers and dimers of (homo/hetero) clusters are identified, and the sum of one-body and two-body contributions to correlation energy is calculated. The addition of this contribution to the Hartree-Fock full calculation (FC)
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Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasing J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-05 Abhinav Gupta, Shivani Verma, Ramsha Javed, Suraj Sudhakar, Saurabh Srivastava, Nisanth N. Nair
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The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model: Theory and applications to compression response functions of atoms J. Comput. Chem. (IF 3.376) Pub Date : 2022-05-04 Roberto Cammi, Bo Chen
We present the analytical theory for the second derivative of the electronic energy with respect to the scaling factor of the compression cavity within the eXtreme pressure polarizable continuum model (XP-PCM) for the study of compressed atomic and molecular systems. The theory has been exploited to study compression response functions describing how the atomic/molecular properties are effected by
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The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayers J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-28 Armando A. Morin-Martinez, Jessica Arcudia, Ximena Zarate, Miguel Eduardo Cifuentes-Quintal, Gabriel Merino
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Investigation of water substitution at RuII complexes by conceptual density function theory approach J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-29 Dušan Ćoćić, Biljana Petrović, Ralph Puchta, Marta Chrzanowska, Anna Katafias, Rudi van Eldik
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Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-29 Marcus Wieder, Markus Fleck, Benedict Braunsfeld, Stefan Boresch
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Computational study of ground-state properties of μ2-bridged group 14 porphyrinic sandwich complexes J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-26 Julia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme
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Two-layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-26 Rui Yu, Gai-ru Yan, Yu-qian Liu, Zhong-hua Cui
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Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-28 Bónis Barcza, Ádám B. Szirmai, Katalin J. Szántó, Attila Tajti, Péter G. Szalay
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Using steered molecular dynamic tension for assessing quality of computational protein structure models J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-27 Lyman Monroe, Daisuke Kihara
The native structures of proteins, except for notable exceptions of intrinsically disordered proteins, in general take their most stable conformation in the physiological condition to maintain their structural framework so that their biological function can be properly carried out. Experimentally, the stability of a protein can be measured by several means, among which the pulling experiment using
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Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-27 Kai Trepte, Johannes Voss
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A fast approximate extension of the interacting quantum atoms energy decomposition to excited states J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-26 Jesús Jara-Cortés, Chérif F. Matta, Jesús Hernández-Trujillo
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Endo- and exohedral complexes of superphane with cations J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-26 Mirosław Jabłoński
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Electronic structure, sodium diffusion and redox potentials of low-symmetry NaMFe(MoO4)3 (M = Mg, Ni) J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-25 Alexander V. Serdtsev, Nadezhda I. Medvedeva
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A theoretical investigation into gallic acid pyrolysis J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-22 Jakob Kraus, Jens Kortus
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TUPÃ: Electric field analyses for molecular simulations J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-22 Marcelo D. Polêto, Justin A. Lemkul
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Prediction of acid pKa values in the solvent acetone based on COSMO-RS J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-22 Niklas Sülzner, Julia Haberhauer, Christof Hättig, Arnim Hellweg
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Lewis acid stabilized group 13–15 element analogs of ethylene J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-18 Anna V. Pomogaeva, Anna S. Lisovenko, Artem S. Zavgorodnii, Alexey Y. Timoshkin
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Polarization energies in the fragment molecular orbital method J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-21 Dmitri G. Fedorov
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Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-15 Gyun-Tack Bae, Christine M. Aikens
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On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG-CASSCF study J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-14 Jun-Bo Lu, Xue-Lian Jiang, Jia-Qi Wang, Han-Shi Hu, W. H. Eugen Schwarz, Jun Li
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Fulleride-metal η5 sandwich and multi-decker sandwich complexes: A DFT prediction J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-13 Sebastian Anila, Cherumuttathu H. Suresh
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Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2 J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-12 Jemal Mohamed Ali, Ahmed Mustefa Mohammed, Yedilfana Setarge Mekonnen
The mechanistic study of CO2 coupling with propylene oxide (PO) into cyclic carbonate catalyzed by (CH3)4PI has been investigated using the B3LYP/6-311++G (d, p)/B3LYP/6-31G (d) level of theory for non-iodine atoms and LANL2DZ was used, together with its associated basis set for the iodine atom. Two hypothetical reaction mechanisms were proposed for the studied reaction and thermodynamic and kinetic
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Keto-enol tautomerism from the electron delocalization perspective J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-12 Elena O. Levina, Maria G. Khrenova, Andrey A. Astakhov, Vladimir G. Tsirelson
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Ab initio characterization of the aluminum dimer in its X 3Πu and A 3∑g− electronic states J. Comput. Chem. (IF 3.376) Pub Date : 2022-04-12 Jacek Koput
更新日期：2022-06-15
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