Search results for "J. Comput. Chem."

Hits ?▲	Authors	Title	Venue	Year	Link
1	Shweta Singh Chauhan, Anshika Gupta, Aashna Srivastava, Ramakrishnan Parthasarathi	Front Cover.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Md Fulbabu Sk, Sunanda Samanta, Sayan Poddar, Parimal Kar	Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu	Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Xiao Peng Mi, Hui Lu, Tianlv Xu, Herbert Früchtl, Tanja Van Mourik, Martin J. Paterson, Steven R. Kirk, Samantha Jenkins	Response of the mechanical and chiral character of ethane to ultra-fast laser pulses.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Ronit Sarangi, Kaushik D. Nanda, Anna I. Krylov	Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Daniel R. Roe, Bernard R. Brooks	MPI-parallelization of the grid inhomogeneous solvation theory calculation.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Marinela Irimia, Jian Wang 0008	Self-consistent field method for open-shell systems within the density-matrix functional theory.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Rachid Boutiddar, Khalid Abbiche, Moulay Driss Mellaoui, Abdallah Imjjad, Mustapha Alahiane, Youssef Ait Albrimi, Khadija Marakchi, Muneerah Mogren Al-Mogren, Abdellatif El Hammadi, Majdi Hochlaf	Insights into the mechanism of [3+2] cycloaddition reactions between N-benzyl fluoro nitrone and maleimides, its selectivity and solvent effects.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Michal Novotný, Matús Dubecký, Frantisek Karlický	Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Anna V. Pomogaeva, Anna S. Lisovenko, Alexey Y. Timoshkin	Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Zakaria Bouchouireb, Steeve H. Thany, Jean-Yves Le Questel	Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Muhammad Sanwal Khan, Nasir Maha, Maira Riaz, Tahira Yasmin, Ahmad Irfan, Muhammad Asim Raza Basra	Computational investigation of pyrazinamide drugs and its transition metal complexes using a DFT approach.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	João Ricardo Bueno de Morais Borba, Leonardo Pereira de Araújo, Marcia Paranho Veloso, Nelson José Freitas da Silveira	Applying the bioisosterism strategy to obtain lead compounds against SARS-CoV-2 cysteine proteases: An in-silico approach.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Aditya Ramesh Sachin, Gopinadhanpillai Gopakumar, Cherukuri Venkata Siva Brahmananda Rao, Sivaraman Nagarajan	Exploring phosphoryl oxygen basicity in U(VI) complexation: A comparative study from trialkyl phosphate to phosphine oxide.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	M. A. Orekhov	Correcting charge distribution in reduced Li-molecule pair for computational screening of battery solvents.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Soohyung Park, Amy Rice, Wonpil Im, Richard W. Pastor	Spontaneous curvature generation by peptides in asymmetric bilayers.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Debashree Manna, Rabindranath Lo, Vijay Madhav Miriyala, Dana Nachtigallova, Zdenek Trávnícek, Pavel Hobza	Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Eslam Dabbish, Stefano Scoditti, Mohammed N. I. Shehata, Ida Ritacco, Mahmoud A. A. Ibrahim, Tamer Shoeib, Emilia Sicilia	Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Isseki Yu, Takaharu Mori, Daisuke Matsuoka, Donatas Surblys, Yuji Sugita	SPANA: Spatial decomposition analysis for cellular-scale molecular dynamics simulations.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Sota Matsuoka, Kota Sakakura, Yoshinobu Akinaga, Kazuki Akisawa, Koji Okuwaki, Hideo Doi, Yuji Mochizuki	Enhancement of energy decomposition analysis in fragment molecular orbital calculations.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Jin Zeng, Yue Qian	Adaptive lambda schemes for efficient relative binding free energy calculation.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Kai Wang, Ying Zhang, Chaoyong Wang, Jun Zhao, Le Liu, Jiaye Chen, Yarui Wang	Discovery of a series of silicon-based ferrimagnets in CrMnSin (n = 4-20) clusters.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Yuna Bai, Anmei Xian, Xing Yang, Ming Zhou, Xuefei Zhao, Lili Zhao	Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano	Generalized Foldy-Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Padmavathy Venkatakrishnan, Artem V. Kuklin, Rahul Suresh, Vijayakumar Subramaniam	Superatom molecular orbital in C80.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Moritz Buchhorn, Vera Krewald	AOMadillo: A program for fitting angular overlap model parameters.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Thom H. Dunning, Lu T. Xu	Electronic structure of Li1,2,3+,0,- and nature of the bonding in Li2,3+,0,-.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Freya Edholm, Aditya Nandy, Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik	Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Sheik Ahmed Ullah, Xin Yang, Benjamin Jones, Shan Zhao 0001, Weihua Geng, Guo-Wei Wei 0001	Bridging Eulerian and Lagrangian Poisson-Boltzmann solvers by ESES.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Wenjun Xu, Yanling Zhao, Jialu Chen, Zhongyu Wan, Dadong Yan, Xinghua Zhang, Ruiqin Zhang	A Q-learning method based on coarse-to-fine potential energy surface for locating transition state and reaction pathway.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao	Training machine learning potentials for reactive systems: A Colab tutorial on basic models.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Toni Oestereich, Ralf Tonner-Zech, Julia Westermayr	Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysis.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Saad Tariq, Ayash O. Alrashdi, Areej Al Bahir, S. M. Sohail Gilani, Farida Hamioud, A. A. Mubarak, Afaq Ahmed, M. Musa Saad H.-E	DFT insights into LaFeO3 with Mn substitution: A promising path to energy-efficient magneto-optical applications.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Jothi Balakrishnan, Pavithrakumar Muthukumar, David Stephen Arputharaj, Pitchumani Violet Mary Christopher, Selvaraju Karuppannan, Senthilkumar Kittusamy	Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based molecules.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Julio C. V. Chagas, Bruno D. Milanez, Vytor P. Oliveira, Max Pinheiro Jr, Luiz F. A. Ferrão, Adélia J. A. Aquino, Hans Lischka, Francisco B. C. Machado	A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	ChenFei Sun, Qing Liu, Lingpeng Meng, Xiaoyan Li	Small molecules (CO2, iPrNCO, and iPrNCNiPr) activation by the metallomimetics (μ-Hydrido) diborane anion: A DFT investigation on mechanism and chemoselectivity controlling.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Oleg Egorov, Michaël Rey, Dominika Viglaska, Andrei V. Nikitin	Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet ( X ~ 3B1) methylene.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Vlada V. Petrova, Anton V. Domnin, Yuri B. Porozov, Pavel O. Kuliaev, Yaroslav V. Solovev	Implementation of machine learning protocols to predict the hydrolysis reaction properties of organophosphorus substrates using descriptors of electron density topology.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Albert J. F. W. H. de S. Silva, Gessenildo Pereira Rodrigues, Elizete Ventura, Silmar Andrade do Monte	Photodissociation and formation of an ion-pair in CH2FCl (HCFC-31).	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Hyunsik Kim, Jorge Alberto Morales	Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1-100 keV.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Xunshan Liu, Zhen Liang, Zhetong Jin, Xu Zhang, Chengshuo Shen	Enantiomerization of five-membered-heterocycle-embedded helicenes: A DFT study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1		Correction to "Terminal end-on coordination of dinitrogen vs. isoelectronic CO: A comparison using the charge displacement analysis".	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Motoji Sakai, Mitsunori Kaneshige, Koji Yasuda	Learning organo-transition metal catalyzed reactions by graph neural networks.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Nishattasnim Liza, Daniel J. Coe, Yuhui Lu, Enrique P. Blair	Ab initio studies of counterion effects in molecular quantum-dot cellular automata.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Sudarshan Vijay, Hendrik H. Heenen, Aayush R. Singh, Karen Chan, Johannes Voss	Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Luis López-Sosa, Patrizia Calaminici	Cycloaddition reactions via "on water" protocol reactions: A density functional theory study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega	Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivatives.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Jie Zeng, Feiying You, Jun Zhu 0006	Screening seven-electron boron-centered radicals for dinitrogen activation.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Trent E. Balius, Y. Stanley Tan, Mayukh Chakrabarti	DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Christoph Plett, Stefan Grimme, Andreas Hansen	Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Marek Freindorf, Juliana J. Antonio, Elfi Kraka	Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Lina Liu, Zhihong Wei, Qiang Chen, Chaoren Shen, Tonghao Shen, Xinxin Tian, Si-Dian Li	Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn (n = 1-4).	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Raphaël Rullan, Pauline Colinet, Quentin Desdion, Stephan N. Steinmann, Tangui Le Bahers	Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Vilakkathala U. Krishnapriya, Cherumuttathu H. Suresh	Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysis.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Jing Wang, Sheng Chen, Qianmu Yuan, Jianwen Chen, Danping Li, Lei Wang, Yuedong Yang	Predicting the effects of mutations on protein solubility using graph convolution network and protein language model representation.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Abir Jendoubi, Youssef Arfaoui, Jérôme Palaudoux, Muneerah Mogren Al-Mogren, Majdi Hochlaf	DFT mechanistic study of the chemical fixation of CO2 by aziridine derivatives.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Shweta Singh Chauhan, Anshika Gupta, Aashna Srivastava, Ramakrishnan Parthasarathi	Discovering targeted inhibitors for Escherichia coli efflux pump fusion proteins using computational and structure-guided approaches.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Roumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, Christophe Morell, Henry Chermette	Predicting the activity of methoxyphenol derivatives antioxidants: II - Importance of the nature of the solvent on the mechanism, a DFT study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Jagdish Kumar Satyam, Sapan Mohan Saini	Comprehensive investigation of electronic structure, phonon spectrum and thermoelectric performance of LuMSb (M = Ni, Pd, Pt) half Heusler compounds from first principles.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee	The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Jie Wang, Gui-Chang Wang	Mechanisms of CH4 activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulations.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Farnaz Yashmin, Rohan Sharma, Lakhya Jyoti Mazumder, Pankaz Kumar Sharma	Noble gas dative bonding with coinage metal carbene complexes: A theoretical study.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Mini Bharati Ahirwar, Subodh Khire, Shridhar R. Gadre, Milind M. Deshmukh	Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Otilia Mó, Al Mokhtar Lamsabhi, Jean-Claude Guillemin, Manuel Yáñez	Ionization, intrinsic basicity, and intrinsic acidity of unsaturated diols of astrochemical interest: 1,1- and 1,2-ethenediol: A theoretical survey.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Isuru R. Ariyarathna	Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Diego López-Carballeira, Tomás Polcar	High throughput selection of organic cathode materials.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Rodrigo Báez-Grez, Ricardo Pino-Rios	On the aromaticity and stability of benzynes in the ground and lowest-lying triplet excited states.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Vasilii Korotenko, Hendrik Zipse	The stability of oxygen-centered radicals and its response to hydrogen bonding interactions.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Shuai Wang, ChiYung Yam, Shuguang Chen, LiHong Hu, Liping Li, Faan-Fung Hung, Jiaqi Fan, Chi-Ming Che, Guanhua Chen	Predictions of photophysical properties of phosphorescent platinum(II) complexes based on ensemble machine learning approach.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu	Front Cover.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi	Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3.	J. Comput. Chem.	2024	DBLP DOI BibTeX RDF
1	Md Mostakim Meraz, Wenhong Yang, Weisheng Yang, Wen-Hua Sun	Predicting the catalytic activities of transition metal (Cr, Fe, Co, Ni) complexes towards ethylene polymerization by machine learning.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Cong Pan	A formula and numerical study on Ewald 1D summation.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Daiki Fukuhara, Masataka Yamauchi, Satoru G. Itoh, Hisashi Okumura	Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Steven M. Maley, Graham R. Lief, Richard M. Buck, Orson L. Sydora, Qing Yang, Steven M. Bischof, Daniel H. Ess	Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Hsing-Yin Chen, Yu-Fen Lin	DFT study on the catalytic decomposition of hydrogen peroxide by iron complexes of nitrilotriacetate.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	M. Ilk Capar, A. Cetin, Alexandre V. Zakharov	Water/organic liquid interface properties with amine, carboxyl, thiol, and methyl terminal groups as seen from MD simulations.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Sneha Parambath, Vishnu Thannimangalath, Pattiyil Parameswaran	Dative quadruple bonds between d10 transition metals and beryllium in BeM(PMe3)2 and BeM(CO)2 (M = Ni, Pd, and Pt) complexes: Transition metal fragments as six-electron donor and two-electron acceptor.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Katja-Sophia Csizi, Markus Reiher	Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and pH-consistent protonation with uncertainty estimates.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Qianqian Deng, Jun Zhu 0006	Adaptive σ aromaticity in the rhenacyclopropene rings.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Corentin Lefebvre, Jacques Klein, H. Khartabil, Jean-Charles Boisson, Eric Hénon	IGMPlot: A program to identify, characterize, and quantify molecular interactions.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf	Quantum computing in pharma: A multilayer embedding approach for near future applications.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Prasanta Bandyopadhyay, Mainak Sadhukhan	Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Silvia Di Grande, Mihaly Kállay, Vincenzo Barone	Accurate thermochemistry at affordable cost by means of an improved version of the JunChS-F12 model chemistry.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Lakhya Jyoti Mazumder, Rohan Sharma, Farnaz Yashmin, Pankaz Kumar Sharma	Beryllium bonding with noble gas atoms.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Yuchen Sun, Xibing He, Tingjun Hou, Lianjin Cai, Viet Hoang Man, Junmei Wang	Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Jan Bode, Gabriele Raabe	Molecular dynamics studies of the solubility behavior of carbon dioxide (CO2), difluoromethane (R-32), 1-chloro-3,3,3-trifluoropropene (R-1233zd(E)) and 2,3,3,3-tetrafluoro-1-propene (R-1234yf) in pentaerythritol tetra(2-ethylhexanoate) (PEB8), pentaerythritol tetrabutyrate (PEC4) and pentaerythritol tetraoctanoate (PEC8).	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Pooja, Ravinder Pawar	Origin of structure and stability of M@C18 (M = Cu, Ag, and Au) complexes with D9h point group.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan J. Nogueira	MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Mincong Wu, Jun Liao, Zirui Shu, Changjun Chen	Front Cover.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Jimin Park, InSuk Joung, Keehyoung Joo, Jooyoung Lee 0002	Application of conformational space annealing to the protein structure modeling using cryo-EM maps.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Hongmin Li, Yangyu Zhou, Guanjun Wang, Xiaoqing Zeng, Mingfei Zhou	Formation and infrared spectroscopic characterization of carbon suboxide complexes TM-η1-C3O2 and the inserted ketenylidene complexes OCTMCCO (TM=Cu, Ag, Au) in solid neon.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Harsha S. Karnamkkott, Sujit Das, Totan Mondal, Kartik Chandra Mondal	Small molecule activation by sila/germa boryne species.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Hagen Neugebauer, Benedikt Bädorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme	High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Luca Gerhards, Claus Nielsen, Daniel R. Kattnig, P. J. Hore, Ilia A. Solov'yov	Modeling spin relaxation in complex radical systems using MolSpin.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Álvaro Valdés, Adriana Cabrera-Ramírez, Rita Prosmiti	Confining CO2 inside sI clathrate-hydrates: The impact of the CO2-water interaction on quantized dynamics.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Mingtian Zhao, Abhishek A. Kognole, Sunhwan Jo, Aoxiang Tao, Anthony Hazel, Alexander D. MacKerell Jr.	GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Luis López-Sosa, Patrizia Calaminici, Andreas M. Köster	Cartesian constraints in QM/MM optimizations.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Wanli You, Yuandao Chen	Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF
1	Emna Rahali, Mohamed Oussama Zouaghi, Javier Fernández Sanz, Noureddine Raouafi, Youssef Arfaoui	σ-Hole intermolecular interactions between carbon oxides and dihalogens: Ab-initio investigations.	J. Comput. Chem.	2023	DBLP DOI BibTeX RDF

Publications at "J. Comput. Chem."( http://dblp.L3S.de/Venues/J._Comput._Chem. )