Application of a universal force field to organic molecules
Note: In lieu of an abstract, this is the article's first page.
Cited By
This article is cited by 370 publications.
- Midhun Mohan, Mohamed Essalhi, David Durette, Love Karan Rana, Follivi Kloutse Ayevide, Thierry Maris, Adam Duong. A Rational Design of Microporous Nitrogen-Rich Lanthanide Metal–Organic Frameworks for CO2/CH4 Separation. ACS Applied Materials & Interfaces 2020, 12 (45) , 50619-50627. https://doi.org/10.1021/acsami.0c15395
- Hossein Riasat Harami, Amir Dashti, Pooria Ghahramani Pirsalami, Suresh K. Bhatia, A. F. Ismail, P. S. Goh. Molecular Simulation and Computational Modeling of Gas Separation through Polycarbonate/p-Nitroaniline/Zeolite 4A Mixed Matrix Membranes. Industrial & Engineering Chemistry Research 2020, 59 (38) , 16772-16785. https://doi.org/10.1021/acs.iecr.0c02827
- Natalie T. Rice, Jing Su, Thaige P. Gompa, Dominic R. Russo, Joshua Telser, Lukas Palatinus, John Bacsa, Ping Yang, Enrique R. Batista, Henry S. La Pierre. Homoleptic Imidophosphorane Stabilization of Tetravalent Cerium. Inorganic Chemistry 2019, 58 (8) , 5289-5304. https://doi.org/10.1021/acs.inorgchem.9b00368
- A. V. Shokurov, M. A. Shcherbina, A. V. Bakirov, A. V. Alexandrova, O. A. Raitman, V. V. Arslanov, S. N. Chvalun, S. L. Selektor. Rational Design of Hemicyanine Langmuir Monolayers by Cation-Induced Preorganization of Their Structure for Sensory Response Enhancement. Langmuir 2018, 34 (26) , 7690-7697. https://doi.org/10.1021/acs.langmuir.8b01369
- M. Paz Fernández-Liencres, Tomás Peña-Ruiz, José Manuel Granadino-Roldán, Mónica Moral, Ana Valenzuela-Pereira, Andrés Garzón-Ruiz, Amparo Navarro. Butterfly Molecules: How Cross-Stacking Determines Bulk Physical Properties. The Journal of Physical Chemistry C 2018, 122 (22) , 12002-12014. https://doi.org/10.1021/acs.jpcc.8b02625
- Himanshu Goel and Neeraj Rai . Transferable Potentials for Chloroethenes: Insights into Nonideal Solution Behavior of Environmental Contaminants. ACS Omega 2018, 3 (4) , 3646-3654. https://doi.org/10.1021/acsomega.8b00044
- Manoj Kumar, Jie Zhong, Xiao Cheng Zeng, Joseph S. Francisco. Reaction of Criegee Intermediate with Nitric Acid at the Air–Water Interface. Journal of the American Chemical Society 2018, 140 (14) , 4913-4921. https://doi.org/10.1021/jacs.8b01191
- Patrick Bleiziffer, Kay Schaller, Sereina Riniker. Machine Learning of Partial Charges Derived from High-Quality Quantum-Mechanical Calculations. Journal of Chemical Information and Modeling 2018, 58 (3) , 579-590. https://doi.org/10.1021/acs.jcim.7b00663
- Manoj Kumar and Joseph S. Francisco . Reactions of Criegee Intermediates with Non-Water Greenhouse Gases: Implications for Metal Free Chemical Fixation of Carbon Dioxide. The Journal of Physical Chemistry Letters 2017, 8 (17) , 4206-4213. https://doi.org/10.1021/acs.jpclett.7b01762
- Pengfei Li and Kenneth M. Merz, Jr. . Metal Ion Modeling Using Classical Mechanics. Chemical Reviews 2017, 117 (3) , 1564-1686. https://doi.org/10.1021/acs.chemrev.6b00440
- Debashree Ghosh . Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase. The Journal of Physical Chemistry A 2017, 121 (4) , 741-752. https://doi.org/10.1021/acs.jpca.6b08263
- Gesine K. Veits, Kelsey K. Carter, Sarah J. Cox, and Anne J. McNeil . Developing a Gel-Based Sensor Using Crystal Morphology Prediction. Journal of the American Chemical Society 2016, 138 (37) , 12228-12233. https://doi.org/10.1021/jacs.6b06269
- Bruno A. C. Horta, Pascal T. Merz, Patrick F. J. Fuchs, Jozica Dolenc, Sereina Riniker, and Philippe H. Hünenberger . A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set. Journal of Chemical Theory and Computation 2016, 12 (8) , 3825-3850. https://doi.org/10.1021/acs.jctc.6b00187
- Kevin Leung, Fernando Soto, Kie Hankins, Perla B. Balbuena, and Katharine L. Harrison . Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces. The Journal of Physical Chemistry C 2016, 120 (12) , 6302-6313. https://doi.org/10.1021/acs.jpcc.5b11719
- S. L. Selektor, M. A. Shcherbina, A. V. Bakirov, P. Batat, C. Grauby-Heywang, S. Grigorian, V. V. Arslanov, and S. N. Chvalun . Cation-Controlled Excimer Packing in Langmuir–Blodgett Films of Hemicyanine Amphiphilic Chromoionophores. Langmuir 2016, 32 (2) , 637-643. https://doi.org/10.1021/acs.langmuir.5b04075
- Jonathan Hager, Reinhard Hentschke, Nils W. Hojdis, and Hossein Ali Karimi-Varzaneh . Computer Simulation of Particle–Particle Interaction in a Model Polymer Nanocomposite. Macromolecules 2015, 48 (24) , 9039-9049. https://doi.org/10.1021/acs.macromol.5b01864
- Jared M. Taylor, Tokutaro Komatsu, Shun Dekura, Kazuya Otsubo, Masaki Takata, and Hiroshi Kitagawa . The Role of a Three Dimensionally Ordered Defect Sublattice on the Acidity of a Sulfonated Metal–Organic Framework. Journal of the American Chemical Society 2015, 137 (35) , 11498-11506. https://doi.org/10.1021/jacs.5b07267
- Alexey S. Sizov, Daniil S. Anisimov, Elena V. Agina, Oleg V. Borshchev, Artem V. Bakirov, Maxim A. Shcherbina, Souren Grigorian, Vladimir V. Bruevich, Sergei N. Chvalun, Dmitry Yu. Paraschuk, and Sergei A. Ponomarenko . Easily Processable Highly Ordered Langmuir-Blodgett Films of Quaterthiophene Disiloxane Dimer for Monolayer Organic Field-Effect Transistors. Langmuir 2014, 30 (50) , 15327-15334. https://doi.org/10.1021/la504037b
- Joshua Borycz, Li-Chiang Lin, Eric D. Bloch, Jihan Kim, Allison L. Dzubak, Rémi Maurice, David Semrouni, Kyuho Lee, Berend Smit, and Laura Gagliardi . CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations. The Journal of Physical Chemistry C 2014, 118 (23) , 12230-12240. https://doi.org/10.1021/jp500313j
- Emeka E. Oguzie, Demian I. Njoku, Maduabuchi A. Chidebere, Cynthia E. Ogukwe, and Goddy N. Onuoha , Kanayo L. Oguzie , Nkechi Ibisi . Characterization and Experimental and Computational Assessment of Kola nitida Extract for Corrosion Inhibiting Efficacy. Industrial & Engineering Chemistry Research 2014, 53 (14) , 5886-5894. https://doi.org/10.1021/ie404273f
- Yang Liu, Jing Liu, Y.S. Lin, and Ming Chang . Effects of Water Vapor and Trace Gas Impurities in Flue Gas on CO2/N2 Separation Using ZIF-68. The Journal of Physical Chemistry C 2014, 118 (13) , 6744-6751. https://doi.org/10.1021/jp4113969
- Yonghui He, Mengmeng Liu, Narek Darabedian, Yizeng Liang, Deyin Wu, Juan Xiang, and Feimeng Zhou . pH-Dependent Coordination of Pb2+ to Metallothionein2: Structures and Insight into Lead Detoxification. Inorganic Chemistry 2014, 53 (6) , 2822-2830. https://doi.org/10.1021/ic402452s
- Matthew A. Addicoat, Nina Vankova, Ismot Farjana Akter, and Thomas Heine . Extension of the Universal Force Field to Metal–Organic Frameworks. Journal of Chemical Theory and Computation 2014, 10 (2) , 880-891. https://doi.org/10.1021/ct400952t
- Emeka E. Oguzie, Kanayo L. Oguzie, Chris O. Akalezi, Irene O. Udeze, Jude N. Ogbulie, and Victor O. Njoku . Natural Products for Materials Protection: Corrosion and Microbial Growth Inhibition Using Capsicum frutescens Biomass Extracts. ACS Sustainable Chemistry & Engineering 2013, 1 (2) , 214-225. https://doi.org/10.1021/sc300145k
- Elena V. Agina, Ivan A. Usov, Oleg V. Borshchev, Jingbo Wang, Ahmed Mourran, Maxim A. Shcherbina, Artem V. Bakirov, Souren Grigorian, Martin Möller, Sergei N. Chvalun, and Sergei A. Ponomarenko . Formation of Self-Assembled Organosilicon-Functionalized Quinquethiophene Monolayers by Fast Processing Techniques. Langmuir 2012, 28 (46) , 16186-16195. https://doi.org/10.1021/la303324j
- Lifeng Ding and A. Özgür Yazaydin . How Well Do Metal–Organic Frameworks Tolerate Flue Gas Impurities?. The Journal of Physical Chemistry C 2012, 116 (43) , 22987-22991. https://doi.org/10.1021/jp308717y
- Fabián Avila-Salas, Claudia Sandoval, Julio Caballero, Sergio Guiñez-Molinos, Leonardo S. Santos, Raúl E. Cachau, and Fernando D. González-Nilo . Study of Interaction Energies between the PAMAM Dendrimer and Nonsteroidal Anti-Inflammatory Drug Using a Distributed Computational Strategy and Experimental Analysis by ESI-MS/MS. The Journal of Physical Chemistry B 2012, 116 (7) , 2031-2039. https://doi.org/10.1021/jp2069122
- Pavel Afanasiev . Snapshots of Zinc Oxide Formation in Molten Salt: Hollow Microtubules Generated by Oriented Attachment and the Kirkendall Effect. The Journal of Physical Chemistry C 2012, 116 (3) , 2371-2381. https://doi.org/10.1021/jp210862y
- Maduabuchi A. Chidiebere, Cynthia E. Ogukwe, Kanayo L. Oguzie, Chukwuemeka N. Eneh, and Emeka E. Oguzie . Corrosion Inhibition and Adsorption Behavior of Punica granatum Extract on Mild Steel in Acidic Environments: Experimental and Theoretical Studies. Industrial & Engineering Chemistry Research 2012, 51 (2) , 668-677. https://doi.org/10.1021/ie201941f
- Wei-Chih Chao, Jyh-Feng Lu, Jinn-Shyan Wang, Hsiao-Ching Yang, Hsiao-Hui Chen, Yi-Kang Lan, Ya-Chien Yu, Pi-Tai Chou, and Lee-Ho Wang . Probing the Interaction between Prostacyclin Synthase and Prostaglandin H2 Analogues or Inhibitors via a Combination of Resonance Raman Spectroscopy and Molecular Dynamics Simulation Approaches. Journal of the American Chemical Society 2011, 133 (46) , 18870-18879. https://doi.org/10.1021/ja206918w
- Zongbi Bao, Sufian Alnemrat, Liang Yu, Igor Vasiliev, Qilong Ren, Xiuyang Lu, and Shuguang Deng . Adsorption of Ethane, Ethylene, Propane, and Propylene on a Magnesium-Based Metal–Organic Framework. Langmuir 2011, 27 (22) , 13554-13562. https://doi.org/10.1021/la2030473
- Ki Chun Kil, Maeng Eun Lee, Gu Yeon Kim, Chae-Woong Cho, Kijun Kim, Geunbae Kim, and Ungyu Paik . Enhanced Electrochemical Properties of LiFePO4 Electrodes with Carboxylated Poly(vinyl difluoride) in Lithium-Ion Batteries: Experimental and Theoretical Analysis. The Journal of Physical Chemistry C 2011, 115 (32) , 16242-16246. https://doi.org/10.1021/jp205233h
- Ryan E. Cowley, Nathan A. Eckert, Sridhar Vaddadi, Travis M. Figg, Thomas R. Cundari, and Patrick L. Holland . Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron(III) Complex. Journal of the American Chemical Society 2011, 133 (25) , 9796-9811. https://doi.org/10.1021/ja2005303
- Biao Zhou, Akiko Kobayashi, Heng-Bo Cui, La-Sheng Long, Hiroki Fujimori, and Hayao Kobayashi . Anomalous Dielectric Behavior and Thermal Motion of Water Molecules Confined in Channels of Porous Coordination Polymer Crystals. Journal of the American Chemical Society 2011, 133 (15) , 5736-5739. https://doi.org/10.1021/ja200978u
- V. Rajapandian and V. Subramanian . Calculations on the Structure and Spectral Properties of Cytochrome c551 Using DFT and ONIOM Methods. The Journal of Physical Chemistry A 2011, 115 (13) , 2866-2876. https://doi.org/10.1021/jp110983v
- Hiroshi Ito, Masato Ikeda, Takashi Hasegawa, Yoshio Furusho, and Eiji Yashima . Synthesis of Complementary Double-Stranded Helical Oligomers through Chiral and Achiral Amidinium−Carboxylate Salt Bridges and Chiral Amplification in Their Double-Helix Formation. Journal of the American Chemical Society 2011, 133 (10) , 3419-3432. https://doi.org/10.1021/ja108514t
- Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Christopher F. Williams, John M. Herbert, Mark S. Gordon, Michael W. Schmidt, Lyudmila V. Slipchenko, and Anna I. Krylov . Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers. The Journal of Physical Chemistry A 2010, 114 (48) , 12739-12754. https://doi.org/10.1021/jp107557p
- Maria Castro, Valerie R. Seymour, Diego Carnevale, John M. Griffin, Sharon E. Ashbrook, Paul A. Wright, David C. Apperley, Julia E. Parker, Stephen P. Thompson, Antoine Fecant and Nicolas Bats. Molecular Modeling, Multinuclear NMR, and Diffraction Studies in the Templated Synthesis and Characterization of the Aluminophosphate Molecular Sieve STA-2. The Journal of Physical Chemistry C 2010, 114 (29) , 12698-12710. https://doi.org/10.1021/jp104120y
- Julien De Winter, Vincent Lemaur, Philippe Marsal, Olivier Coulembier, Jérôme Cornil, Philippe Dubois, Pascal Gerbaux. Mechanistic study of the collision-induced dissociation of sodium-cationized polylactide oligomers: A joint experimental and theoretical investigation. Journal of the American Society for Mass Spectrometry 2010, 21 (7) , 1159-1168. https://doi.org/10.1016/j.jasms.2010.03.026
- Takashi Uemura, Yukari Ono, Yuh Hijikata and Susumu Kitagawa . Functionalization of Coordination Nanochannels for Controlling Tacticity in Radical Vinyl Polymerization. Journal of the American Chemical Society 2010, 132 (13) , 4917-4924. https://doi.org/10.1021/ja100406k
- Giovanni Morales and Ramiro Martínez. Thermochemical Properties and Contribution Groups for Ketene Dimers and Related Structures from Theoretical Calculations. The Journal of Physical Chemistry A 2009, 113 (30) , 8683-8703. https://doi.org/10.1021/jp9030915
- E. E. Oguzie, S. G. Wang, Y. Li and F. H. Wang . Influence of Iron Microstructure on Corrosion Inhibitor Performance in Acidic Media. The Journal of Physical Chemistry C 2009, 113 (19) , 8420-8429. https://doi.org/10.1021/jp9015257
- Sylwia Gawȩda, Graẑyna Stochel and Konrad Szaciłowski. Photosensitization and Photocurrent Switching in Carminic Acid/Titanium Dioxide Hybrid Material. The Journal of Physical Chemistry C 2008, 112 (48) , 19131-19141. https://doi.org/10.1021/jp804700d
- Deborah Zorn, Victor S.-Y. Lin, Marek Pruski and Mark S. Gordon. An Interface between the Universal Force Field and the Effective Fragment Potential Method. The Journal of Physical Chemistry B 2008, 112 (40) , 12753-12760. https://doi.org/10.1021/jp8049729
- Thomas R. Cundari, J. Oscar C. Jimenez-Halla, Glenn R. Morello and Sridhar Vaddadi. Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C−H Activation. Journal of the American Chemical Society 2008, 130 (39) , 13051-13058. https://doi.org/10.1021/ja803176j
- S. Choomwattana, T. Maihom, P. Khongpracha, M. Probst and J. Limtrakul . Structures and Mechanisms of the Carbonyl-ene Reaction between MOF-11 Encapsulated Formaldehyde and Propylene: An ONIOM Study. The Journal of Physical Chemistry C 2008, 112 (29) , 10855-10861. https://doi.org/10.1021/jp8021437
- Ying Yu, Azwana R. Sadique, Jeremy M. Smith, Thomas R. Dugan, Ryan E. Cowley, William W. Brennessel, Christine J. Flaschenriem, Eckhard Bill, Thomas R. Cundari and Patrick L. Holland . The Reactivity Patterns of Low-Coordinate Iron−Hydride Complexes. Journal of the American Chemical Society 2008, 130 (20) , 6624-6638. https://doi.org/10.1021/ja710669w
- Takashi Uemura, Satoshi Horike, Kana Kitagawa, Motohiro Mizuno, Kazunaka Endo, Silvia Bracco, Angiolina Comotti, Piero Sozzani, Masataka Nagaoka and Susumu Kitagawa. Conformation and Molecular Dynamics of Single Polystyrene Chain Confined in Coordination Nanospace. Journal of the American Chemical Society 2008, 130 (21) , 6781-6788. https://doi.org/10.1021/ja800087s
- José M. Fraile, José I. García, Gonzalo Jiménez-Osés, José A. Mayoral and Marta Roldán. Surface Confinement Effects on Enantioselective Cyclopropanation. Reactions with Supported Chiral 8-Oxazolinylquinoline−Copper Complexes. Organometallics 2008, 27 (10) , 2246-2251. https://doi.org/10.1021/om7010408
- Manuel Urbano-Cuadrado,, Jorge J. Carbó,, Ana G. Maldonado, and, Carles Bo. New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis. Journal of Chemical Information and Modeling 2007, 47 (6) , 2228-2234. https://doi.org/10.1021/ci700181v
- Patrick Brocorens,, Roberto Lazzaroni, and, Jean-Luc Brédas. Molecular Modeling Simulations of the Morphology of Polyphenylene Dendrimers. The Journal of Physical Chemistry B 2007, 111 (31) , 9218-9227. https://doi.org/10.1021/jp068868k
- Oksana Tishchenko and, Donald G. Truhlar. Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular Mechanics. Journal of Chemical Theory and Computation 2007, 3 (3) , 938-948. https://doi.org/10.1021/ct600315h
- Hai Lin,, Yan Zhao,, Oksana Tishchenko, and, Donald G. Truhlar. Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations. Journal of Chemical Theory and Computation 2006, 2 (5) , 1237-1254. https://doi.org/10.1021/ct600171u
- Maciej Hebda,, Grażyna Stochel,, Konrad Szaciłowski, and, Wojciech Macyk. Optoelectronic Switches Based on Wide Band Gap Semiconductors. The Journal of Physical Chemistry B 2006, 110 (31) , 15275-15283. https://doi.org/10.1021/jp061262b
- Francisco Montilla,, Agustín Galindo,, Román Andrés,, Marta Córdoba,, Ernesto de Jesús, and, Carles Bo. Carbosilane Dendrons as Solubilizers of Metal Complexes in Supercritical Carbon Dioxide. Organometallics 2006, 25 (17) , 4138-4143. https://doi.org/10.1021/om060303n
- Encarnación Ruiz-Agudo,, Carlos Rodriguez-Navarro, and, Eduardo Sebastián-Pardo. Sodium Sulfate Crystallization in the Presence of Phosphonates: Implications in Ornamental Stone Conservation. Crystal Growth & Design 2006, 6 (7) , 1575-1583. https://doi.org/10.1021/cg050503m
- Devin N. Sears,, Roderick E. Wasylishen, and, Takahiro Ueda. Grand Canonical Monte Carlo Simulations of the 129Xe NMR Line Shapes of Xenon Adsorbed in (±)-[Co(en)3]Cl3. The Journal of Physical Chemistry B 2006, 110 (23) , 11120-11127. https://doi.org/10.1021/jp061655a
- Mathieu Surin,, Philippe Leclère,, Steven De Feyter,, Mohamed M. S. Abdel-Mottaleb,, Frans C. De Schryver,, Oliver Henze,, W. James Feast, and, Roberto Lazzaroni. Molecule−Molecule versus Molecule−Substrate Interactions in the Assembly of Oligothiophenes at Surfaces. The Journal of Physical Chemistry B 2006, 110 (15) , 7898-7908. https://doi.org/10.1021/jp056824q
- Thorsten Koslowski,, Aurel Jurjiu, and, Alexander Blumen. Polaron Formation and Hopping Conduction in Hyperbranched Polymers: A Theoretical Approach. The Journal of Physical Chemistry B 2004, 108 (10) , 3283-3288. https://doi.org/10.1021/jp037263a
- A. Blumen,, Ch. von Ferber,, A. Jurjiu, and, Th. Koslowski. Generalized Vicsek Fractals: Regular Hyperbranched Polymers. Macromolecules 2004, 37 (2) , 638-650. https://doi.org/10.1021/ma034553g
- P. M. Kroonenberg,, W. J. Dunn III, and, J. J. F. Commandeur. Consensus Molecular Alignment Based on Generalized Procrustes Analysis. Journal of Chemical Information and Computer Sciences 2003, 43 (6) , 2025-2032. https://doi.org/10.1021/ci0302916
- Anouk Gaudel-Siri,, Patrick Brocorens,, Didier Siri,, Fabrice Gardebien,, Jean-Luc Brédas, and, Roberto Lazzaroni. Molecular Dynamics Study of ε-Caprolactone Intercalated in Wyoming Sodium Montmorillonite. Langmuir 2003, 19 (20) , 8287-8291. https://doi.org/10.1021/la034491n
- Adam J. Dickie,, Ashok K. Kakkar, and, Michael A. Whitehead. Molecular Modeling of Self-Assembled Alkynyl Thin Films: Elucidation of Monolayer Structure from Small, Calculated Symmetry Units. Langmuir 2002, 18 (15) , 5657-5660. https://doi.org/10.1021/la0258392
- Sergio Brückner, , Giuseppe Allegra, , Paolo Corradini. Helix Inversions in Polypropylene and Polystyrene. Macromolecules 2002, 35 (10) , 3928-3936. https://doi.org/10.1021/ma0118724
- Pradip,, Beena Rai, and, T. K. Rao, , Shailaja Krishnamurthy and, R. Vetrivel, , J. Mielczarski and, J. M. Cases. Molecular Modeling of Interactions of Diphosphonic Acid Based Surfactants with Calcium Minerals. Langmuir 2002, 18 (3) , 932-940. https://doi.org/10.1021/la010625q
- E. Zurek and, T. Ziegler*. A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n Found in Methylaluminoxane (MAO) Solution. Inorganic Chemistry 2001, 40 (14) , 3279-3292. https://doi.org/10.1021/ic001444z
- Lisa M. Thomson and, Michael B. Hall. A Theoretical Study of the Primary Oxo Transfer Reaction of a Dioxo Molybdenum(VI) Compound with Imine Thiolate Chelating Ligands: A Molybdenum Oxotransferase Analogue. Journal of the American Chemical Society 2001, 123 (17) , 3995-4002. https://doi.org/10.1021/ja003258y
- David S. Sholl,, Aravind Asthagiri, and, Timothy D. Power. Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents. The Journal of Physical Chemistry B 2001, 105 (21) , 4771-4782. https://doi.org/10.1021/jp004524x
- E. Zurek,, T. K. Woo,, T. K. Firman, and, T. Ziegler. Modeling the Dynamic Equilibrium between Oligomers of (AlOCH3)n in Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach. Inorganic Chemistry 2001, 40 (2) , 361-370. https://doi.org/10.1021/ic000845b
- Michael S. Palmer and, Suzanne Harris. The Role of Bimetallic Thiophene-Bridged Complexes in Homogeneous Desulfurization Reactions. Organometallics 2000, 19 (11) , 2114-2124. https://doi.org/10.1021/om991005b
- L. A. Ferreira Coelho,, A. Marchut,, J. V. de Oliveira, and, P. B. Balbuena. Theoretical Studies of Energetics and Diffusion of Aromatic Compounds in Supercritical Carbon Dioxide. Industrial & Engineering Chemistry Research 2000, 39 (1) , 227-235. https://doi.org/10.1021/ie990266i
- Jeanne M. Sirovatka and, Richard G. Finke. Coenzyme B12 Axial-Base Chemical Precedent Studies. Adenosylcobinamide Plus Sterically Hindered Axial-Base Co−C Bond Cleavage Product and Kinetic Studies: Evidence for the Dominance of Axial-Base Transition-State Effects and for Co−N(Axial-Base) Distance-Dependent, Competing σ and π Effects. Inorganic Chemistry 1999, 38 (8) , 1697-1707. https://doi.org/10.1021/ic980608x
- Michael S. Palmer,, Stuart Rowe, and, Suzanne Harris. Ab Initio Molecular Orbital Study of Organometallic Complexes Containing Benzo[b]thiophene. Organometallics 1998, 17 (17) , 3798-3808. https://doi.org/10.1021/om980224e
- Leming M. Shi,, Yi Fan,, Timothy G. Myers,, Patrick M. O'Connor,, Kenneth D. Paull,, Stephen H. Friend, and, John N. Weinstein. Mining the NCI Anticancer Drug Discovery Databases: Genetic Function Approximation for the QSAR Study of Anticancer Ellipticine Analogues. Journal of Chemical Information and Computer Sciences 1998, 38 (2) , 189-199. https://doi.org/10.1021/ci970085w
- Carole Moreau,, Françoise Serein-Spirau,, Jean-François Létard,, René Lapouyade,, Gédimas Jonusauskas, and, Claude Rullière. Third-Order Nonlinear Optical Properties in the Excited State of Well-Defined Thiophene−Dimethylsilyl Co-oligomers. The Journal of Physical Chemistry B 1998, 102 (9) , 1487-1497. https://doi.org/10.1021/jp971778i
- J. Aguado,, J. L. Sotelo,, D. P. Serrano,, J. A. Calles, and, J. M. Escola. Catalytic Conversion of Polyolefins into Liquid Fuels over MCM-41: Comparison with ZSM-5 and Amorphous SiO2−Al2O3. Energy & Fuels 1997, 11 (6) , 1225-1231. https://doi.org/10.1021/ef970055v
- Jutta Hahn,, Clark R. Landis,, Vladimir A. Nasluzov,, Konstantin M. Neyman, and, Notker Rösch. Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes: A Molecular Mechanics Study. Inorganic Chemistry 1997, 36 (18) , 3947-3951. https://doi.org/10.1021/ic961466e
- Christine Blonski,, Andrew W. Myers,, Michael Palmer,, Suzanne Harris, and, William D. Jones. Structure of Metallathiacycles: Planar vs Nonplanar Geometries. A Theoretical and Experimental Investigation. Organometallics 1997, 16 (17) , 3819-3827. https://doi.org/10.1021/om970416u
- Michael Palmer,, Kay Carter, and, Suzanne Harris. Structure, Bonding, and Reactivity in Transition-Metal-Inserted Thiophene Complexes. Organometallics 1997, 16 (11) , 2448-2459. https://doi.org/10.1021/om960707n
- Hiroyuki Oku,, Norikazu Ueyama, and, Akira Nakamura. Association of Oxo−Molybdenum Dithiolene Complexes with a Multiamide Additive and Its Influence on the Ease of O-Atom Transfer. Inorganic Chemistry 1997, 36 (7) , 1504-1516. https://doi.org/10.1021/ic951277g
- Thomas Cleveland and, Clark R. Landis. Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 2. Applications to Hypervalent Molecules of the P-Block. Journal of the American Chemical Society 1996, 118 (25) , 6020-6030. https://doi.org/10.1021/ja9506521
- Roman S Tumskiy, Anastasiia V Tumskaia, Timophey E Pylaev, Elena S Avdeeva, Stella S Evstigneeva. Docking and antibacterial activity of novel nontoxic 5-arylidenepyrimidine-triones as inhibitors of NDM-1 and MetAP-1. Future Medicinal Chemistry 2021, 15 https://doi.org/10.4155/fmc-2021-0020
- Xiaopeng Sun, Wenli Liu, Zongyi Yang, Qiming Zhuo, He Zhang, Pengyue Geng. DFT study of the adsorption of 2,3-Epoxypropyltrimethylammonium chloride on montmorillonite surfaces. Journal of Molecular Liquids 2021, , 116145. https://doi.org/10.1016/j.molliq.2021.116145
- Dima Salha, Müge Andaç, Adil Denizli. Molecular docking of metal ion immobilized ligands to proteins in affinity chromatography. Journal of Molecular Recognition 2021, 34 (2) https://doi.org/10.1002/jmr.2875
- Dakota Folmsbee, Geoffrey Hutchison. Assessing conformer energies using electronic structure and machine learning methods. International Journal of Quantum Chemistry 2021, 121 (1) https://doi.org/10.1002/qua.26381
- Toby Lewis-Atwell, Piers A. Townsend, Matthew N. Grayson. Comparisons of different force fields in conformational analysis and searching of organic molecules: A review. Tetrahedron 2021, 79 , 131865. https://doi.org/10.1016/j.tet.2020.131865
- Yaping Zhang, Daofei Lv, Jiayu Chen, Zewei Liu, Chongxiong Duan, Xin Chen, Wenbing Yuan, Hongxia Xi, Qibin Xia. Preferential adsorption of ethane over ethylene on a Zr-based metal–organic framework: impacts of C–H⋯N hydrogen bonding. New Journal of Chemistry 2021, 11 https://doi.org/10.1039/D1NJ00414J
- M. Paz Fernández-Liencres, Mónica Moral, Zhang Yilin, Ting Han, Meijuan Jiang, Andrés Garzón-Ruiz, Amparo Navarro, Kam Sing Wong, Ben Zhong Tang. Unraveling the photophysical and semiconducting properties of color converter luminogens with aggregation induced emission characteristics. Journal of Materials Chemistry C 2020, 8 (47) , 16757-16768. https://doi.org/10.1039/D0TC03632C
- Erik Díaz-Cervantes, Carlos J. Cortés-García, Luis Chacón-García, Abel Suárez-Castro. Molecular docking and pharmacophoric modelling of 1,5-disubstituted tetrazoles as inhibitors of two proteins present in cancer, the ABL and the mutated T315I kinase. In Silico Pharmacology 2020, 8 (1) https://doi.org/10.1007/s40203-020-00059-6
- Qiong Wu, Gaojie Yan, Mingquan Li, Qinnan Hu, Zewu Zhang, Weihua Zhu. Density functional theory studies of effects of boron replacement on the structure and property of RDX and HMX. Journal of the Chinese Chemical Society 2020, 67 (11) , 1977-1985. https://doi.org/10.1002/jccs.201900399
- Abubakar A. Umar, Ismail M. Saaid, Ahmed Halilu, Aliyu A. Sulaimon, Abdelazim Abbas Ahmed. Magnetic polyester bis-MPA dendron nanohybrid demulsifier can effectively break water-in-crude oil emulsions. Journal of Materials Research and Technology 2020, 9 (6) , 13411-13424. https://doi.org/10.1016/j.jmrt.2020.09.074
- Nii Amah Dagadu, Shahram Ajori, Yaw Delali Bensah, Kwabena Kan-Dapaah, Stephen Kofi Armah, Boateng Onwona-Agyeman, Abu Yaya. Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach. Molecules 2020, 25 (20) , 4812. https://doi.org/10.3390/molecules25204812
- Krishnankutty Chandrika Sivakumar, Jin Haixiao, C. Benjamin Naman, T. P. Sajeevan. Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein–ligand recognition process. Drug Development Research 2020, 81 (6) , 685-699. https://doi.org/10.1002/ddr.21673
- Peyman Z. Moghadam, Aurelia Li, Xiao-Wei Liu, Rocio Bueno-Perez, Shu-Dong Wang, Seth B. Wiggin, Peter A. Wood, David Fairen-Jimenez. Targeted classification of metal–organic frameworks in the Cambridge structural database (CSD). Chemical Science 2020, 11 (32) , 8373-8387. https://doi.org/10.1039/D0SC01297A
- Erjin Zhang, Bin Wang, Jue Wang, Hongbo Ding, Shi Zhang, Huigao Duan, Xinzhi Yu, Bingan Lu. Rapidly synthesizing interconnected carbon nanocage by microwave toward high-performance aluminum batteries. Chemical Engineering Journal 2020, 389 , 124407. https://doi.org/10.1016/j.cej.2020.124407
- Wenyan Shi, Hui Cang, Wei Xu, Rong Shao, Xiuhua Yan, Chuan-Wen Liu, Cheng-Lung Chen. Dynamic behavior in lithium ion/graphene/propylene carbonate electrolyte systems through molecular dynamics simulation. Computational Materials Science 2020, 174 , 109496. https://doi.org/10.1016/j.commatsci.2019.109496
- Tongtong Li, Cheng He, Wenxue Zhang. Two-dimensional porous transition metal organic framework materials with strongly anchoring ability as lithium-sulfur cathode. Energy Storage Materials 2020, 25 , 866-875. https://doi.org/10.1016/j.ensm.2019.09.003
- Sadhya Gulati, Zainab Tabassum, Udo Schwingenschlogl, Eldhose Iype. Molecular dynamics simulation of dehydration of salt hydrates (MgSO4·7H2O and ZnSO4·7H2O). Materials Today: Proceedings 2020, 28 , 1013-1017. https://doi.org/10.1016/j.matpr.2019.12.341
- M.J. Ungerer, C.G.C.E. van Sittert, D.J. van der Westhuizen, H.M. Krieg. DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants – A molecular dynamics study. Journal of Physics and Chemistry of Solids 2019, 135 , 109121. https://doi.org/10.1016/j.jpcs.2019.109121
- G.D. Belletti, E. Schulte, E. Colombo, W. Schmickler, P. Quaino. Development of force fields for binary systems: Application to a dimethylsulfoxide (DMSO) – Oxygen mixture. Chemical Physics Letters 2019, 735 , 136778. https://doi.org/10.1016/j.cplett.2019.136778



