Citations (61)
Keep up to date with the latest research on this topic with citation updates for this article.
Articles from other publishers (61)
Nadia N. Intan & Jim Pfaendtner. (2023)
Role of Surface Features on the Initial Dissolution of CH
3
NH
3
PbI
3
Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study
. ACS Nano 17:22, pages 22371-22387.
Crossref
Crossref
Veronique Van Speybroeck, Massimo Bocus, Pieter Cnudde & Louis Vanduyfhuys. (2023) Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. ACS Catalysis 13:17, pages 11455-11493.
Crossref
Crossref
Axel Groß. (2023) Challenges for ab initio molecular dynamics simulations of electrochemical interfaces. Current Opinion in Electrochemistry 40, pages 101345.
Crossref
Crossref
Veronique Van Speybroeck. (2023) Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381:2250.
Crossref
Crossref
Jonas Amsler, Philipp N. Plessow, Felix Studt & Tomáš Bučko. (2023) Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration. Journal of Chemical Theory and Computation 19:9, pages 2455-2468.
Crossref
Crossref
Marco Lauricella, Simone Meloni & Giovanni Ciccotti. (2023) Effect of coarse graining in water models for the study of kinetics and mechanisms of clathrate hydrates nucleation and growth. The Journal of Chemical Physics 158:16.
Crossref
Crossref
Sirisak Singsen, Pussana Hirunsit, Suwit Suthirakun & Perla B. Balbuena. (2023) Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium–sulfur batteries. The Journal of Chemical Physics 158:12.
Crossref
Crossref
Madlen Maria Reiner, Brigitta Bachmair, Maximilian Xaver Tiefenbacher, Sebastian Mai, Leticia González, Philipp Marquetand & Christoph Dellago. (2023) Nonadiabatic Forward Flux Sampling for Excited-State Rare Events. Journal of Chemical Theory and Computation 19:6, pages 1657-1671.
Crossref
Crossref
Axel Groß. (2023) Challenges in the modeling of elementary steps in electrocatalysis. Current Opinion in Electrochemistry 37, pages 101170.
Crossref
Crossref
Michael Gottschalk, Mal-Soon Lee, Eric Goodwin, Camille Mikolas, Thomas Chasapis, Duck Young Chung, Mercouri G. Kanatzidis, Subhendra D. Mahanti & Stuart Tessmer. (2023) Evidence for nitrogen binding to surface defects for topological insulator Bi2Se3. Solid State Communications 359, pages 115012.
Crossref
Crossref
Stefany Angarita-Gomez & Perla B. Balbuena. (2022) Lithium-Ion Transport through Complex Interphases in Lithium Metal Batteries. ACS Applied Materials & Interfaces.
Crossref
Crossref
Madhur Babu Singh, Ritika Sharma, Durgesh Kumar, Pankaj Khanna, Mansi, Leena Khanna, Vinod Kumar, Kamlesh Kumari, Akanksha Gupta, Preeti Chaudhary, Neha Kaushik, Eun Ha Choi, Nagendra Kumar Kaushik & Prashant Singh. (2022) An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review. Journal of Infection and Public Health 15:11, pages 1326-1349.
Crossref
Crossref
Behnaz Rahmani Didar & Axel Groß. (2022) Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations. Chinese Journal of Catalysis 43:11, pages 2850-2857.
Crossref
Crossref
Stefany Angarita-Gomez & Perla B. Balbuena. (2022) Ion motion and charge transfer through a solid-electrolyte interphase: an atomistic view. Journal of Solid State Electrochemistry 26:9, pages 1931-1939.
Crossref
Crossref
Jose Fernando Godínez-Salomón, Francisco Ospina-Acevedo, Luis A. Albiter, Kathleen O. Bailey, Zachary G. Naymik, Rubén Mendoza-Cruz, Perla B. Balbuena & Christopher P. Rhodes. (2022) Titanium Substitution Effects on the Structure, Activity, and Stability of Nanoscale Ruthenium Oxide Oxygen Evolution Electrocatalysts: Experimental and Computational Study. ACS Applied Nano Materials 5:8, pages 11752-11775.
Crossref
Crossref
Jiaxuan Xie, Jian Liu & Bo Yang. (2022)
Dehydroxylation of glycerol on Pt surfaces:
ab initio
molecular dynamics study
. Chinese Journal of Chemical Physics 35:4, pages 611-618.
Crossref
Crossref
Stefany Angarita-Gomez & Perla B. Balbuena. (2022) Ion mobility and solvation complexes at liquid–solid interfaces in dilute, high concentration, and localized high concentration electrolytes. Materials Advances 3:15, pages 6352-6363.
Crossref
Crossref
Xunhua Zhao, Zachary H Levell, Saerom Yu & Yuanyue Liu. (2022) Atomistic Understanding of Two-dimensional Electrocatalysts from First Principles. Chemical Reviews 122:12, pages 10675-10709.
Crossref
Crossref
Ravishankar Sundararaman, Derek Vigil-Fowler & Kathleen Schwarz. (2022) Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface. Chemical Reviews 122:12, pages 10651-10674.
Crossref
Crossref
Shiyan Wang, Anirudh Venkatesh, Doraiswami Ramkrishna & Vivek Narsimhan. (2022) Brownian bridges for stochastic chemical processes—An approximation method based on the asymptotic behavior of the backward Fokker–Planck equation. The Journal of Chemical Physics 156:18.
Crossref
Crossref
Rangsiman Ketkaew, Fabrizio Creazzo & Sandra Luber. (2021) Closer Look at Inverse Electron Demand Diels–Alder and Nucleophilic Addition Reactions on s-Tetrazines Using Enhanced Sampling Methods. Topics in Catalysis 65:1-4, pages 1-17.
Crossref
Crossref
GiovanniMaria Piccini, Mal-Soon Lee, Simuck F. Yuk, Difan Zhang, Greg Collinge, Loukas Kollias, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou & Roger Rousseau. (2022)
Ab initio
molecular dynamics with enhanced sampling in heterogeneous catalysis
. Catalysis Science & Technology 12:1, pages 12-37.
Crossref
Crossref
Alessandro Berselli, Fabio Benfenati, Luca Maragliano & Giulio Alberini. (2022) Multiscale modelling of claudin-based assemblies: A magnifying glass for novel structures of biological interfaces. Computational and Structural Biotechnology Journal 20, pages 5984-6010.
Crossref
Crossref
Loukas Kollias, Gregory Collinge, Difan Zhang, Sarah I. Allec, Pradeep Kumar Gurunathan, GiovanniMaria Piccini, Simuck F. Yuk, Manh-Thuong Nguyen, Mal-Soon Lee, Vassiliki-Alexandra Glezakou & Roger Rousseau. 2022.
3
51
.
K. Hankins, E.P. Kamphaus & P.B. Balbuena. (2021) Combined density functional theory/kinetic Monte Carlo investigation of surface morphology during cycling of Li-Cu electrodes. Electrochimica Acta 397, pages 139272.
Crossref
Crossref
Yang Shao, Huub J. M. de Groot & Francesco Buda. (2021) Two‐Channel Model for Electron Transfer in a Dye‐Catalyst‐Dye Supramolecular Complex for Photocatalytic Water Splitting. ChemSusChem 14:15, pages 3155-3162.
Crossref
Crossref
Marco Govoni, Jonathan Whitmer, Juan de Pablo, Francois Gygi & Giulia Galli. (2021) Code interoperability extends the scope of quantum simulations. npj Computational Materials 7:1.
Crossref
Crossref
Yang, Huub J. M. Groot & Francesco Buda. (2020) Tuning the Proton‐Coupled Electron‐Transfer Rate by Ligand Modification in Catalyst–Dye Supramolecular Complexes for Photocatalytic Water Splitting. ChemSusChem 14:1, pages 479-486.
Crossref
Crossref
Stefany Angarita-Gomez & Perla B. Balbuena. (2020) Insights into lithium ion deposition on lithium metal surfaces. Physical Chemistry Chemical Physics 22:37, pages 21369-21382.
Crossref
Crossref
Simon Bailleul, Karen Dedecker, Pieter Cnudde, Louis Vanduyfhuys, Michel Waroquier & Veronique Van Speybroeck. (2020) Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction. Journal of Catalysis 388, pages 38-51.
Crossref
Crossref
Mauro Schilling, Richard A. Cunha & Sandra Luber. (2020) Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism. ACS Catalysis 10:14, pages 7657-7667.
Crossref
Crossref
Mauro Schilling, Richard A. Cunha & Sandra Luber. (2020) Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques. Journal of Chemical Theory and Computation 16:4, pages 2436-2449.
Crossref
Crossref
David F. Hahn, Rhiannon A. Zarotiadis & Philippe H. Hünenberger. (2020) The Conveyor Belt Umbrella Sampling (CBUS) Scheme: Principle and Application to the Calculation of the Absolute Binding Free Energies of Alkali Cations to Crown Ethers. Journal of Chemical Theory and Computation 16:4, pages 2474-2493.
Crossref
Crossref
Huong T.T. Ta, A. Kiet Tieu, Hongtao Zhu, Haibo Yu, Nam V. Tran, Bach H. Tran, Shanhong Wan & Thi D. Ta. (2020) Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature. Chemical Physics 529, pages 110548.
Crossref
Crossref
Yang Shao, Huub J.M. de Groot & Francesco Buda. (2019) Proton Acceptor near the Active Site Lowers Dramatically the O–O Bond Formation Energy Barrier in Photocatalytic Water Splitting. The Journal of Physical Chemistry Letters 10:24, pages 7690-7697.
Crossref
Crossref
Yuke Li & Zhi-Feng Liu. (2019) Modeling the effect of an anion on the free energy surfaces along the reaction pathways of oxygen reduction on Pt(1 1 1). Chemical Physics Letters 736, pages 136813.
Crossref
Crossref
Rajat K. Pal & Emilio Gallicchio. (2019) Perturbation potentials to overcome order/disorder transitions in alchemical binding free energy calculations. The Journal of Chemical Physics 151:12.
Crossref
Crossref
Yang Shao, Jessica M. de Ruiter, Huub J. M. de Groot & Francesco Buda. (2019) Photocatalytic Water Splitting Cycle in a Dye-Catalyst Supramolecular Complex: Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry C 123:35, pages 21403-21414.
Crossref
Crossref
Mauro Schilling & Sandra Luber. (2019) Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts. Inorganics 7:6, pages 73.
Crossref
Crossref
Wei Chen & Andrew L. Ferguson. (2018) Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape exploration. Journal of Computational Chemistry 39:25, pages 2079-2102.
Crossref
Crossref
Takashi Ikeda. (2017) First principles centroid molecular dynamics simulation of hydride in nanoporous C12A7:H−. The Journal of Chemical Physics 146:20.
Crossref
Crossref
Adriano Monti, Jessica M. de Ruiter, Huub J. M. de Groot & Francesco Buda. (2016) A Dynamic View of Proton-Coupled Electron Transfer in Photocatalytic Water Splitting. The Journal of Physical Chemistry C 120:40, pages 23074-23082.
Crossref
Crossref
Jeffrey A. HerronYoshitada Morikawa & Manos Mavrikakis. (2016) Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces. Proceedings of the National Academy of Sciences 113:34.
Crossref
Crossref
Riccardo Petraglia, Adrien Nicolaï, Matthew D. Wodrich, Michele Ceriotti & Clemence Corminboeuf. (2015) Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry. Journal of Computational Chemistry 37:1, pages 83-92.
Crossref
Crossref
Raimondas Galvelis & Yuji Sugita. (2015) Replica state exchange metadynamics for improving the convergence of free energy estimates. Journal of Computational Chemistry 36:19, pages 1446-1455.
Crossref
Crossref
Alejandro Pérez Paz, Irina V. Lebedeva, Ilya V. Tokatly & Angel Rubio. (2014) Identification of structural motifs as tunneling two-level systems in amorphous alumina at low temperatures. Physical Review B 90:22.
Crossref
Crossref
Makoto Nakamura, Masao Obata, Tetsuya Morishita & Tatsuki Oda. (2014)
An
ab initio
approach to free-energy reconstruction using logarithmic mean force dynamics
. The Journal of Chemical Physics 140:18.
Crossref
Crossref
Cameron Abrams & Giovanni Bussi. (2013) Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration. Entropy 16:1, pages 163-199.
Crossref
Crossref
Johannes Kästner. (2011) Umbrella sampling. Wiley Interdisciplinary Reviews: Computational Molecular Science 1:6, pages 932-942.
Crossref
Crossref
David R. Glowacki, Emanuele Paci & Dmitrii V. Shalashilin. (2011) Boxed Molecular Dynamics: Decorrelation Time Scales and the Kinetic Master Equation. Journal of Chemical Theory and Computation 7:5, pages 1244-1252.
Crossref
Crossref
David R. Glowacki, Emanuele Paci & Dmitrii V. Shalashilin. (2009) Boxed Molecular Dynamics: A Simple and General Technique for Accelerating Rare Event Kinetics and Mapping Free Energy in Large Molecular Systems. The Journal of Physical Chemistry B 113:52, pages 16603-16611.
Crossref
Crossref
Pavel Banáš, Petr Jurečka, Nils G. Walter, Jiří Šponer & Michal Otyepka. (2009) Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM. Methods 49:2, pages 202-216.
Crossref
Crossref
H. Fox, M.J. Gillan & A.P. Horsfield. (2009) Methods for calculating the desorption rate of molecules from a surface at non-zero coverage: Water on MgO(001). Surface Science 603:14, pages 2171-2178.
Crossref
Crossref
Cyril Abrioux, Benoit Coasne, Guillaume Maurin, François Henn, Marie Jeffroy & Anne Boutin. (2009) Cation Behavior in Faujasite Zeolites upon Water Adsorption: A Combination of Monte Carlo and Molecular Dynamics Simulations. The Journal of Physical Chemistry C 113:24, pages 10696-10705.
Crossref
Crossref
Waheed A. Adeagbo, Nikos L. Doltsinis, Ksenia Klevakina & Jörg Renner. (2008) Transport Processes at α-Quartz–Water Interfaces: Insights from First-Principles Molecular Dynamics Simulations. ChemPhysChem 9:7, pages 994-1002.
Crossref
Crossref
George K. Papadopoulos & Doros N. Theodorou. 2008. Handbook of Heterogeneous Catalysis. Handbook of Heterogeneous Catalysis
1662
1676
.
C. Horejs, D. Pum, U. B. Sleytr & R. Tscheliessnig. (2008) Structure prediction of an S-layer protein by the mean force method. The Journal of Chemical Physics 128:6.
Crossref
Crossref
Ilja V. Khavrutskii, Joachim Dzubiella & J. Andrew McCammon. (2008) Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method. The Journal of Chemical Physics 128:4.
Crossref
Crossref
Eric Darve. 2007. Free Energy Calculations. Free Energy Calculations
119
170
.
Eric Darve. 2006. New Algorithms for Macromolecular Simulation. New Algorithms for Macromolecular Simulation
213
249
.
Erik E. Santiso, Aaron M. George, C. Heath Turner, Milen K. Kostov, Keith E. Gubbins, Marco Buongiorno-Nardelli & Małgorzata Sliwinska-Bartkowiak. (2005) Adsorption and catalysis: The effect of confinement on chemical reactions. Applied Surface Science 252:3, pages 766-777.
Crossref
Crossref