Stop the war!Остановите войну!
for scientists:
default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDJournal of Computational Chemistry, Volume 45
Volume 45, Number 1, 2024
FRONT COVER
- Shweta Singh Chauhan, Anshika Gupta, Aashna Srivastava, Ramakrishnan Parthasarathi
:
Front Cover. C1
RESEARCH ARTICLES
- Rodrigo Báez-Grez, Ricardo Pino-Rios:
On the aromaticity and stability of benzynes in the ground and lowest-lying triplet excited states. 6-12 - 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. 13-24 - 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. 25-34 - 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. 35-46
SOFTWARE NOTE
- Trent E. Balius, Y. Stanley Tan, Mayukh Chakrabarti:
DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large-scale docking. 47-63
Volume 45, Number 2, 2024
RESEARCH ARTICLES
- 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. 70-82 - 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. 83-100 - Vasilii Korotenko, Hendrik Zipse:
The stability of oxygen-centered radicals and its response to hydrogen bonding interactions. 101-114 - Michal Novotný, Matús Dubecký, Frantisek Karlický:
Toward accurate modeling of structure and energetics of bulk hexagonal boron nitride. 115-121
SOFTWARE NOTE
- Moritz Buchhorn, Vera Krewald:
AOMadillo: A program for fitting angular overlap model parameters. 122-134
Volume 45, Number 3, 2024
RESEARCH ARTICLES
- 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. 140-149 - 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. 150-158 - 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). 159-169 - 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. 170-182 - 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. 183-192
Volume 45, Number 4, 2024
RESEARCH ARTICLES
- M. A. Orekhov:
Correcting charge distribution in reduced Li-molecule pair for computational screening of battery solvents. 197-203 - 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. 204-209 - 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. 210-221
REVIEW ARTICLE
- Marinela Irimia, Jian Wang:
Self-consistent field method for open-shell systems within the density-matrix functional theory. 222-229
CORRECTION
- Correction to "Terminal end-on coordination of dinitrogen vs. isoelectronic CO: A comparison using the charge displacement analysis". 230-232
Volume 45, Number 5, 2024
RESEARCH ARTICLES
- Jie Wang, Gui-Chang Wang:
Mechanisms of CH4 activation over oxygen-preadsorbed transition metals by ReaxFF and AIMD simulations. 238-246 - 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. 247-263 - Diego López-Carballeira, Tomás Polcar:
High throughput selection of organic cathode materials. 264-273
SOFTWARE NOTE
- 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. 274-283
RESEARCH ARTICLE
- 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. 284-299
Volume 45, Number 6, 2024
RESEARCH ARTICLES
- Sheik Ahmed Ullah, Xin Yang, Benjamin Jones, Shan Zhao, Weihua Geng, Guo-Wei Wei:
Bridging Eulerian and Lagrangian Poisson-Boltzmann solvers by ESES. 306-320 - 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. 321-330 - 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. 331-340 - Motoji Sakai, Mitsunori Kaneshige, Koji Yasuda:
Learning organo-transition metal catalyzed reactions by graph neural networks. 341-351
SOFTWARE NOTE
- 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. 352-361
Volume 45, Number 7, 2024
RESEARCH ARTICLES
- 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. 368-376 - Zakaria Bouchouireb, Steeve H. Thany, Jean-Yves Le Questel:
Development of CHARMM compatible force field parameters and molecular dynamics simulations for the pesticide flupyradifurone. 377-391 - Nishattasnim Liza, Daniel J. Coe, Yuhui Lu, Enrique P. Blair:
Ab initio studies of counterion effects in molecular quantum-dot cellular automata. 392-404 - Thom H. Dunning, Lu T. Xu:
Electronic structure of Li1,2,3+,0,- and nature of the bonding in Li2,3+,0,-. 405-418 - Christoph Plett, Stefan Grimme, Andreas Hansen:
Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules. 419-429
Volume 45, Number 8, March 2024
RESEARCH ARTICLES
- 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. 436-445 - 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. 446-453 - Xunshan Liu, Zhen Liang, Zhetong Jin, Xu Zhang, Chengshuo Shen:
Enantiomerization of five-membered-heterocycle-embedded helicenes: A DFT study. 454-460 - Vilakkathala U. Krishnapriya, Cherumuttathu H. Suresh:
Unraveling pnicogen bonding cooperativity: Insights from molecular electrostatic potential analysis. 461-475 - 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). 476-486 - 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. 487-497 - Isseki Yu, Takaharu Mori, Daisuke Matsuoka, Donatas Surblys, Yuji Sugita:
SPANA: Spatial decomposition analysis for cellular-scale molecular dynamics simulations. 498-505
Volume 45, Number 9, April 2024
FRONT COVER
- Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu:
Front Cover. C1
RESEARCH ARTICLES
- Soohyung Park, Amy Rice, Wonpil Im, Richard W. Pastor:
Spontaneous curvature generation by peptides in asymmetric bilayers. 512-522 - Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano:
Generalized Foldy-Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians. 523-535 - Farnaz Yashmin, Rohan Sharma, Lakhya Jyoti Mazumder, Pankaz Kumar Sharma:
Noble gas dative bonding with coinage metal carbene complexes: A theoretical study. 536-545
SOFTWARE NOTE
- 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. 546-551
RESEARCH ARTICLES
- 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. 552-562 - Abir Jendoubi, Youssef Arfaoui, Jérôme Palaudoux, Muneerah Mogren Al-Mogren, Majdi Hochlaf:
DFT mechanistic study of the chemical fixation of CO2 by aziridine derivatives. 563-573 - Marek Freindorf, Juliana J. Antonio, Elfi Kraka:
Iron-histidine bonding in bishistidyl hemoproteins-A local vibrational mode study. 574-588
Volume 45, Number 10, April 2024
RESEARCH ARTICLES
- Luis López-Sosa, Patrizia Calaminici:
Cycloaddition reactions via "on water" protocol reactions: A density functional theory study. 595-609 - 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. 610-621 - 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. 622-632
SOFTWARE NOTE
- Daniel R. Roe, Bernard R. Brooks:
MPI-parallelization of the grid inhomogeneous solvation theory calculation. 633-637
RESEARCH ARTICLES
- 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. 638-647 - Jie Zeng, Feiying You, Jun Zhu:
Screening seven-electron boron-centered radicals for dinitrogen activation. 648-654 - Isuru R. Ariyarathna:
Ground and excited electronic structures of electride and alkalide units: The cases of Metal-Tren, -Azacryptand, and -TriPip222 complexes. 655-662 - 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. 663-670 - Hyunsik Kim, Jorge Alberto Morales:
Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1-100 keV. 671-682 - Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi:
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. 683-694
Volume 45, Number 11, April 2023
RESEARCH ARTICLES
- Martin Mrovec, Peter M. W. Gill:
How delocalized are the polyacenes? 701-709 - Thorren Kirschbaum, Xiangfei Wang, Annika Bande:
Ground and excited state charge transfer at aqueous nanodiamonds. 710-718 - Pradip Si, Ajay Jayanth, Oliviero Andreussi:
Soft-sphere continuum solvation models for nonaqueous solvents. 719-737 - Takashi Yoshidome:
Four-dimensional imaging for cryo-electron microscopy experiments using molecular simulations and manifold learning. 738-751 - Ruirui Su, Xue He, Kendall N. Houk, Qianqian Lu, Fang Liu:
Periselectivity and ambimodal transition states in cycloadditions of tetrachloro-o-benzoquinone with 6,6-dimethylfulvene. 752-760 - Katja-Sophia Csizi, Markus Reiher:
Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and pH-consistent protonation with uncertainty estimates. 761-776 - Cristina Puzzarini, Hexu Ye, Silvia Alessandrini:
Isomerism of CH 2 SO : Accurate structural, energetic, and spectroscopic characterization. 777-786 - Michal Bosy, Matthew W. Scroggs, Timo Betcke, Erik Burman, Christopher D. Cooper:
Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvation. 787-797
SHORT COMMUNICATION
- 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. 798-803
RESEARCH ARTICLE
- Harsha S. Karnamkkott, Sujit Das, Totan Mondal, Kartik Chandra Mondal:
Small molecule activation by sila/germa boryne species. 804-819
Volume 45, Number 12, May 2024
RESEARCH ARTICLES
- Padmavathy Venkatakrishnan, Artem V. Kuklin, Rahul Suresh, Vijayakumar Subramaniam:
Superatom molecular orbital in C80. 827-833 - Raphaël Rullan, Pauline Colinet, Quentin Desdion, Stephan N. Steinmann, Tangui Le Bahers:
Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite. 834-842 - 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. 843-854 - Jin Zeng, Yue Qian:
Adaptive lambda schemes for efficient relative binding free energy calculation. 855-862 - 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. 863-877 - 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. 878-885 - 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. 886-897
SHORT COMMUNICATION
- Sota Matsuoka, Kota Sakakura, Yoshinobu Akinaga, Kazuki Akisawa, Koji Okuwaki, Hideo Doi, Yuji Mochizuki:
Enhancement of energy decomposition analysis in fragment molecular orbital calculations. 898-902
RESEARCH ARTICLES
- Anna V. Pomogaeva, Anna S. Lisovenko, Alexey Y. Timoshkin:
Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study. 903-914 - 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. 915-929
Volume 45, Number 13, May 2024
RESEARCH ARTICLES
- Andrij A. Rovenchak, Maksym Druchok:
Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is low. 937-952 - Hathaichanok Chuntakaruk, Kajjana Boonpalit, Jiramet Kinchagawat, Fahsai Nakarin, Tanatorn Khotavivattana, Chanat Aonbangkhen, Yasuteru Shigeta, Kowit Hengphasatporn, Sarana Nutanong, Thanyada Rungrotmongkol, Supot Hannongbua:
Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery. 953-968 - Mohammad Taha I. Ibrahim, Dunia Alatoom, Tibor Furtenbacher, Attila G. Császár, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson:
MARVEL analysis of high-resolution rovibrational spectra of 13 C 16 O 2. 969-984 - Carson L. Tang, Alexander G. Heide, Alexandra D. Heide, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer III:
Exploring the Tl 2 H 2 potential energy surface: A comparative analysis with group 13 systems and experiment. 985-994 - M. Rodríguez-Mayorga, P. Besalú-Sala, Ángel J. Pérez-Jiménez, J. C. Sancho-García:
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional. 995-1001 - Lucas de Souza Silva, Guilherme Colherinhas, Wesley B. Cardoso:
Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: A DFT-based study. 1002-1007 - Sangeeta Lakra, Sanat Kumar Mukherjee:
First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3: For renewable energy applications. 1008-1016 - Nisha Mehta, Jan M. L. Martin:
On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment. 1017-1032 - Michael Filatov, Vladimir A. Mironov, Elfi Kraka:
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores. 1033-1045 - Daniil A. Shitov, Danil V. Krutin, Elena Yu. Tupikina:
Mutual influence of non-covalent interactions formed by imidazole: A systematic quantum-chemical study. 1046-1060
Volume 45, Number 14, May 2024
FRONT COVER
- Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer:
Front Cover. C1
RESEARCH ARTICLES
- Fabien Pascale, Philippe D'Arco, Sébastien Lebègue, Roberto Dovesi:
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. 1067-1077 - Ahmed Shaalan Alag, Péter G. Szalay, Attila Tajti:
Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages. 1078-1086 - Jia-Ming Zhang, Huai-Qian Wang, Hui-Fang Li, Xun-Jie Mei, Jin-Kun Zeng, Lan-Xin Qin, Hao Zheng, Yong-Hang Zhang, Kai-Le Jiang, Bo Zhang, Wen-Hai Wu:
Aromatic and magnetic properties in a series of heavy rare earth-doped Ge6 cluster anions. 1087-1097 - Himangshu Mondal, Pratim Kumar Chattaraj:
CO2 reduction using aluminum hydride: Generation of in-situ frustrated Lewis pairs and small molecule activation therein. 1098-1111 - Andreas J. Achazi, Xhesilda Fataj, Philip Rohland, Martin D. Hager, Ulrich S. Schubert, Doreen Mollenhauer:
Development of a multi-step screening procedure for redox active molecules in organic radical polymer anodes and as redox flow anolytes. 1112-1129 - Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T. Moura Jr.:
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals. 1130-1142 - Jas Kalayan, Ismaeel Ramzan, Christopher D. Williams, Richard A. Bryce, Neil A. Burton:
A neural network potential based on pairwise resolved atomic forces and energies. 1143-1151 - Yoshio Barrera, James S. M. Anderson:
Does the radical GPRI strongly depend on the population scheme? A comparative study to predict radical attack on unsaturated molecules with the radical general-purpose reactivity indicator. 1152-1159
REVIEW ARTICLE
- Manajit Das, Ankit Ghosh, Raghavan B. Sunoj:
Advances in machine learning with chemical language models in molecular property and reaction outcome predictions. 1160-1176
RESEARCH ARTICLE
- Bun Chan:
Limiting factors in the accuracy of DFT calculation for redox potentials. 1177-1186
Volume 45, Number 15, June 2024
RESEARCH ARTICLES
- Julio J. Valdés, Alain B. Tchagang:
Novel machine learning insights into the QM7b and QM9 quantum mechanics datasets. 1193-1214 - Laura Grazioli, Luca T. Schleicher, Stella Stopkowicz, Jürgen Gauss:
Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride. 1215-1223 - Wouter Vervust, Daniel T. Zhang, An Ghysels, Sander Roet, Titus S. van Erp, Enrico Riccardi:
PyRETIS 3: Conquering rare and slow events without boundaries. 1224-1234 - Yulian T. Manchev, Paul L. A. Popelier:
FFLUX molecular simulations driven by atomic Gaussian process regression models. 1235-1246 - Andreas Heßelmann, Emmanuel Giner, Peter Reinhardt, Peter J. Knowles, Hans-Joachim Werner, Julien Toulouse:
A density-fitting implementation of the density-based basis-set correction method. 1247-1253 - Alessandra G. Ritacca, Mario Prejanò, Marta Erminia Alberto, Tiziana Marino, Marirosa Toscano, Nino Russo:
On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation. 1254-1260 - Mahdi Aarabi, Ankit Pandey, Bill Poirier:
"On-the-fly" Crystal : How to reliably and automatically characterize and construct potential energy surfaces. 1261-1278 - Josué Maya, Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Henri Paul Ekobena Fouda, Jeanet Conradie:
Quantum cluster equilibrium theory applied to liquid ammonia. 1279-1288 - Maicon Pierre Lourenço, Jirí Hostas, Colin Bellinger, Alain Tchagang, Dennis R. Salahub:
Reinforcement learning for in silico determination of adsorbate - substrate structures. 1289-1302 - Gustavo A. Andolpho, Teodorico C. Ramalho:
Pnictogen bond-driven control of the molecular interaction between organophosphorus and acetylcholinesterase enzyme. 1303-1315
a service of 
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
last updated on 2024-05-16 22:58 CEST by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
