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Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds J. Comput. Chem. (IF 2.976) Pub Date : 2020-07-03 Cecilia Gomez Pech; Pi A. B. Haase; Dumitru‐Claudiu Sergentu; Anastasia Borschevsky; Julien Pilmé; Nicolas Galland; Rémi Maurice
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SuSMoST: Surface Science Modeling and Simulation Toolkit J. Comput. Chem. (IF 2.976) Pub Date : 2020-07-03 Sergey S. Akimenko; Galina D. Anisimova; Anastasiya I. Fadeeva; Vasiliy F. Fefelov; Vitaliy A. Gorbunov; Tatyana R. Kayumova; Alexander V. Myshlyavtsev; Marta D. Myshlyavtseva; Pavel V. Stishenko
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The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways J. Comput. Chem. (IF 2.976) Pub Date : 2020-07-02 Chen Ding; Jingwei Weng; Tonghao Shen; Xin Xu
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Photochemistry in the strong coupling regime: A trajectory surface hopping scheme J. Comput. Chem. (IF 2.976) Pub Date : 2020-07-01 Jacopo Fregoni; Stefano Corni; Maurizio Persico; Giovanni Granucci
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Phase diagrams of the Ziff–Gulari–Barshad model on random networks J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-29 Edda B. Vilela; Henrique A. Fernandes; Fábio L. Paranhos Costa; Paulo F. Gomes
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Modified Lennard‐Jones potentials for nanoscale atoms J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-27 Celina Sikorska; Nicola Gaston
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Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-26 Teruo Hirakawa; David R. Bowler; Tsuyoshi Miyazaki; Yoshitada Morikawa; Lionel A. Truflandier
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Solvent effect on excited state potential energy surfaces of Thioflavin T. Qualitatively different results by TDDFT and SA-2-CASSCF methods. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-09 Vitali I Stsiapura
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Searching new structures of beryllium-doped in small-sized magnesium clusters: Be2 Mgn Q (Q = 0, -1; n = 1-11) clusters DFT study. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-08 Lu Zeng,Ping-Ji Deng,Jie Bi,Ben-Chao Zhu
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Conformational and electronic study of dopamine interacting with the D2 dopamine receptor. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-08 Rodrigo D Tosso,Oscar Parravicini,M Natalia C Zarycz,Emilio Angelina,Marcela Vettorazzi,Nélida Peruchena,Sebastián Andujar,Ricardo D Enriz
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Anionic behavior and single-molecule crystal in fullerene confinements: A contribution from DFT energy decomposition and cooperativity analyses. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-07 Mojtaba Alipour,Kimia Kargar
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Photocatalytic properties of graphene-supported titania clusters from density-functional theory. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-16 Sabuhi V Badalov,René Wilhelm,Wolf G Schmidt
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LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-12 Ryky Nelson,Christina Ertural,Janine George,Volker L Deringer,Geoffroy Hautier,Richard Dronskowski
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Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-25 Jennifer Paola Hernández Mancera; Francisco Núñez‐Zarur; Soledad Gutiérrez‐Oliva; Alejandro Toro‐Labbé; Ricardo Vivas‐Reyes
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Conformers of dehydrogenated glycine isomers J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-24 Erik M. Orján; András B. Nacsa; Gábor Czakó
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Sensing mechanism elucidation of a europium(III) metal-organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculations. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-19 Yoan Hidalgo-Rosa,Manuel A Treto-Suárez,Eduardo Schott,Ximena Zarate,Dayán Páez-Hernández
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Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-16 Adriana Pecoraro; Eduardo Schiavo; Pasqualino Maddalena; Ana B. Muñoz‐García; Michele Pavone
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An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-05 Umberto Raucci,Maria Gabriella Chiariello,Federico Coppola,Fulvio Perrella,Marika Savarese,Ilaria Ciofini,Nadia Rega
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Transport of hydrated nitrate and nitrite ions through graphene nanopores in aqueous medium. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-05 Sushma Yadav,Amalendu Chandra
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PyCDFT: A Python package for constrained density functional theory. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-04 He Ma,Wennie Wang,Siyoung Kim,Man-Hin Cheng,Marco Govoni,Giulia Galli
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All-electron scalar relativistic basis sets for the elements Rb-Xe. J. Comput. Chem. (IF 2.976) Pub Date : 2020-06-02 Julian D Rolfes,Frank Neese,Dimitrios A Pantazis
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Alchemical free energy calculations via metadynamics: Application to the theophylline-RNA aptamer complex. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-25 Yoshiaki Tanida,Azuma Matsuura
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HCVpred: A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitors. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-25 Aijaz Ahmad Malik,Chuleeporn Phanus-Umporn,Nalini Schaduangrat,Watshara Shoombuatong,Chartchalerm Isarankura-Na-Ayudhya,Chanin Nantasenamat
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Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-14 Sagarmoy Mandal,Nisanth N Nair
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PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potential and Δ-Kohn-Sham method. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-12 Christopher Ehlert,Tillmann Klamroth
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A self-consistent coulomb bath model using density fitting. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-05 Xin Chen,Zexing Qu,Bingbing Suo,Jiali Gao
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Elucidating the binding mechanism of thione-containing mercaptopurine and thioguanine drugs to small gold clusters. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-01 Pham Vu Nhat,Nguyen Thanh Si,Nguyen Thi Thu Tram,Long Van Duong,Minh Tho Nguyen
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Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations. J. Comput. Chem. (IF 2.976) Pub Date : 2020-05-01 Yoshifumi Nishimura,Hiromi Nakai
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Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-30 Jun Su,Tao Zhu,Thierry Pauporté,Ilaria Ciofini,Frédéric Labat
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Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-30 Cheng Peng,Jinan Wang,Zhijian Xu,Tingting Cai,Weiliang Zhu
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Erratum: "Martini Coarse-Grained Model for Polyethylenimine" [J. Comput. Chem. 2019, 40, 607-618, DOI:10.1002/jcc.25747]. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-27 Subhamoy Mahajan,Tian Tang
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How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-23 Jun Wang,Bo Durbeej
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Mechanistic details of metal-free cyclization reaction of organophosphorus oxide with alkynes mediated by 2,6-lutidine and Tf2 O. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-23 Jiamei Tian,Haiyan Yuan,Jingping Zhang
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Acylation and deacylation mechanism and kinetics of penicillin G reaction with Streptomyces R61 DD-peptidase. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-23 Qianyi Cheng,Nathan J DeYonker
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Analytical calculation of the solvent-accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-25 Dario Vassetti,Bartolomeo Civalleri,Frédéric Labat
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Fragmentation at sp2 carbon atoms in fragment molecular orbital method. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-20 Yoshinobu Akinaga,Koichiro Kato,Tatsuya Nakano,Kaori Fukuzawa,Yuji Mochizuki
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Stability, electronic, and optical properties of two-dimensional phosphoborane. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-16 Dmitriy V Steglenko,Nikolay V Tkachenko,Alexander I Boldyrev,Ruslan M Minyaev,Vladimir I Minkin
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Prediction of protein-protein complexes using replica exchange with repulsive scaling. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-09 Till Siebenmorgen,Michael Engelhard,Martin Zacharias
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Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-06 Ayush K Narsaria,Julian D Ruijter,Trevor A Hamlin,Andreas W Ehlers,Célia Fonseca Guerra,Koop Lammertsma,F Matthias Bickelhaupt
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Resolving a puzzling anomaly in the spin-coupled generalized valence bond description of benzene. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-03 Lu T Xu,David L Cooper,Thom H Dunning
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Periodic trends and complexation chemistry of tetravalent actinide ions with a potential actinide decorporation agent 5-LIO(Me-3,2-HOPO): A relativistic density functional theory exploration. J. Comput. Chem. (IF 2.976) Pub Date : 2020-03-03 Biswajit Sadhu,Michael Dolg,Mukund S Kulkarni
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Fluorine as a Lewis acid: A symmetry-adapted perturbation theory based on density functional theory and interacting quantum atoms study of noncovalent interactions in the NCF⋯NH3 complex. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-19 Nasim Orangi,Kiamars Eskandari
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Double hybrid DFT calculations with Slater type orbitals. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-16 Arno Förster,Lucas Visscher
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Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-14 Ruocheng Han,Sandra Luber
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Absorption and emission properties of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-14 Bai A Anjali,Cherumuttathu H Suresh
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MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all-atom molecular dynamics simulations. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-13 Per Larsson,Rosita C Kneiszl,Erik G Marklund
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Quantum chemical topology from tight augmented core densities. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-10 Julien Pilmé
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Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-10 Francesco S Gentile,Alexander Platonenko,Khaled E El-Kelany,Michel Rérat,Philippe D'Arco,Roberto Dovesi
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Surface-enhanced Raman scattering of M2 -pyrazine-M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-09 Masaya Miyamoto,Masahiko Hada
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Exhaustive search of the configurational space of heat-shock protein 90 with its inhibitor by multicanonical molecular dynamics based dynamic docking. J. Comput. Chem. (IF 2.976) Pub Date : 2020-04-08 Gert-Jan Bekker,Mitsugu Araki,Kanji Oshima,Yasushi Okuno,Narutoshi Kamiya
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