Sarada Sripada, Juriti Rajbangshi, Emmanuel A. Aboagye, Maximiliano García-Mancilla, Timothy J. Donohue, Daniel R. Noguera, Reid C. Van Lehn, Christos T. Maravelias, Steven D. Karlen and Canan Sener

Green Chem., 2026, 28, 6194
DOI: 10.1039/D5GC06557G

Designing solvent systems using self-evolving solubility databases and graph neural networks

Yeonjoon Kim, Hojin Jung, Sabari Kumar, Robert S. Paton and Seonah Kim

Chem. Sci., 2024, 15, 923
DOI: 10.1039/D3SC03468B

An evaluation of solvent effects and ethanol oxidation

Yuhan Mei and N. Aaron Deskins

Phys. Chem. Chem. Phys., 2021, 23, 16180
DOI: 10.1039/D1CP00630D

Insight into the solvent effects on ethanol oxidation on Ir(100)

Ruitao Wu and Lichang Wang

Phys. Chem. Chem. Phys., 2023, 25, 2190
DOI: 10.1039/D2CP04899J

Investigating the efficacy of green solvents and solvent-free conditions in hydrogen-bonding mediated organocatalyzed model reactions

Lloyd C. Chetty, Hendrik G. Kruger, Per I. Arvidsson, Tricia Naicker and Thavendran Govender

RSC Adv., 2024, 14, 7992
DOI: 10.1039/D4RA00679H

Chatbot-assisted quantum chemistry for explicitly solvated molecules

Rohit S. K. Gadde, Sreelaya Devaguptam, Fangning Ren, Rajat Mittal, Lechen Dong, Yao Wang and Fang Liu

Chem. Sci., 2025, 16, 3852
DOI: 10.1039/D4SC08677E

How the nature and charge of metal cations affect vibrations in acetone solvent molecules

Apakorn Phasuk, Joel Lemaire, Vincent Steinmetz, Philippe Maître and Ricardo B. Metz

Phys. Chem. Chem. Phys., 2024, 26, 3101
DOI: 10.1039/D3CP05204D

Effect of solvent nature on propylene glycol oxidation with tert-butyl hydroperoxide over metal–organic framework Cr-MIL-101

Viktoriia Torbina, Mikhail Salaev and Olga Vodyankina

RSC Adv., 2019, 9, 25981
DOI: 10.1039/C9RA05003E

Post-synthetic modification mechanism for 1D spin crossover coordination polymers

Alejandro Enríquez-Cabrera, Livia Getzner, Lionel Salmon, Lucie Routaboul and Azzedine Bousseksou

New J. Chem., 2022, 46, 22004
DOI: 10.1039/D2NJ04015H

Transformation of remnant algal biomass to 5-HMF and levulinic acid: influence of a biphasic solvent system

Liisa K. Rihko-Struckmann, Olalekan Oluyinka, Aditya Sahni, Kevin McBride, Melanie Fachet, Kristin Ludwig and Kai Sundmacher

RSC Adv., 2020, 10, 24753
DOI: 10.1039/D0RA02784G

Improved reweighting protocols for variationally enhanced sampling simulations with multiple walkers

Baltzar Stevensson and Mattias Edén

Phys. Chem. Chem. Phys., 2023, 25, 22063
DOI: 10.1039/D2CP04009C

Solvent-Dependent Chemoselectivity Switch to Arg-Lys Imidazole Cross-Links

Ana Villalobos Galindo and Monika Raj

Org. Lett., 2024, 26, 8356
DOI: 10.1021/acs.orglett.4c03101

Valve turning towards on-cycle in cobalt-catalyzed Negishi-type cross-coupling

Xu Luo, Dali Yang, Xiaoqian He, Shengchun Wang, Dongchao Zhang, Jiaxin Xu, Chih-Wen Pao, Jeng-Lung Chen, Jyh-Fu Lee, Hengjiang Cong, Yu Lan, Hesham Alhumade, Janine Cossy, Ruopeng Bai, Yi-Hung Chen, Hong Yi and Aiwen Lei

Nat Commun, 2023, 14
DOI: 10.1038/s41467-023-40269-y

Solvent Selection in Homogeneous Catalysis—Optimization of Kinetics and Reaction Performance

Fabian Huxoll, Froze Jameel, Jonas Bianga, Thomas Seidensticker, Matthias Stein, Gabriele Sadowski and Dieter Vogt

ACS Catal., 2021, 11, 590
DOI: 10.1021/acscatal.0c04431

Catalytic conversion of carbon dioxide into fuel chemicals: Progress, challenges, and future directions

Chong Ma, Yanan Dai, Guoqiang Zhuang and Haichuan Zhang

Journal of Environmental Chemical Engineering, 2025, 13, 117767
DOI: 10.1016/j.jece.2025.117767

A novel oxidation–reduction method for efficient synthesizing tert‐butylhydroquinone based on the combination of microchannel reactors and batch reactors

Yongxia Zhang, Zhangyi Gao, Yunfei He, Houjun Wei, Ping Liu and Jiqin Zhu

Can J Chem Eng, 2026
DOI: 10.1002/cjce.70367

HFIP Promoted Low-Temperature SNAr of Chloroheteroarenes Using Thiols and Amines

Yuvraj B. Bhujabal, Kamlesh S. Vadagaonkar, Aniket Gholap, Yogesh S. Sanghvi, Rambabu Dandela and Anant R. Kapdi

J. Org. Chem., 2019, 84, 15343
DOI: 10.1021/acs.joc.9b02371

Quantum Chemical Microsolvation by Automated Water Placement

Miguel Steiner, Tanja Holzknecht, Michael Schauperl and Maren Podewitz

Molecules, 2021, 26, 1793
DOI: 10.3390/molecules26061793

Inhibition of Aqueous Chemical Reactions by Strong Liquid Structure Makers: Experimental Demonstration with Amides and Acid–Base Reactions

Frédérick de Meyer, Eric Cloarec, Xavier Rozanska, Karen Gonzalez-Tovar, Alain Valtz and Christophe Coquelet

J. Phys. Chem. B, 2023, 127, 9997
DOI: 10.1021/acs.jpcb.3c04462

Prediction of Hydroxymethylfurfural Yield in Glucose Conversion through Investigation of Lewis Acid and Organic Solvent Effects

Yeonjoon Kim, Ashutosh Mittal, David J. Robichaud, Heidi M. Pilath, Brian D. Etz, Peter C. St. John, David K. Johnson and Seonah Kim

ACS Catal., 2020, 10, 14707
DOI: 10.1021/acscatal.0c04245

Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations

Federica Santoro, Vincenzo Maria D’Amore, Alessio Zavaroni, Isidora Diakogiannaki, Dominga Rogolino, Mauro Carcelli, Alfonso Carotenuto, Luciana Marinelli, Francesco Saverio Di Leva, Diego Brancaccio and Greta Donati

The Journal of Chemical Physics, 2025, 162
DOI: 10.1063/5.0252833

On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis

Lisa Je, George W Huber, Reid C Van Lehn and Victor M Zavala

Current Opinion in Chemical Engineering, 2022, 36, 100796
DOI: 10.1016/j.coche.2022.100796

Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems

Valerij Kuznetsov

Molecules, 2020, 25, 2437
DOI: 10.3390/molecules25102437

Ten recommendations for literature data generation for chemical process optimization in renewable feedstock conversion

Siddhant M. Lambor and Dionisios G. Vlachos

Journal of Catalysis, 2025, 444, 116004
DOI: 10.1016/j.jcat.2025.116004

Recent progress in transition metal based organic framework for electrochemical water splitting and CO2 reduction applications

Kiran R. Shinde, Sanket S. Mali, Talha M. Patel, Rajendra G. Sonkawade and Sambhaji M. Pawar

International Journal of Hydrogen Energy, 2026, 197, 152628
DOI: 10.1016/j.ijhydene.2025.152628

Efficient Machine Learning Prediction of Solvent‐Dependent 1H NMR Chemical Shifts in Zinc Complexes

Jyothika R. Pillay, Michael Ringleb, Alexander Croy, Stefan Zechel, Ulrich S. Schubert and Stefanie Gräfe

J Comput Chem, 2026, 47
DOI: 10.1002/jcc.70368

Deconstruction of biomass enabled by local demixing of cosolvents at cellulose and lignin surfaces

Sai Venkatesh Pingali, Micholas Dean Smith, Shih-Hsien Liu, Takat B. Rawal, Yunqiao Pu, Riddhi Shah, Barbara R. Evans, Volker S. Urban, Brian H. Davison, Charles M. Cai, Arthur J. Ragauskas, Hugh M. O’Neill, Jeremy C. Smith and Loukas Petridis

Proc. Natl. Acad. Sci. U.S.A., 2020, 117, 16776
DOI: 10.1073/pnas.1922883117

Computational Investigation of Triphenylmethane Acidic Dye for Textile Applications Using DFT and TDDFT Methods

Majid Ali, Muhammad Suleman, Sidra Ghafoor, Shagufta Nawaz, Hafsa Amjad , Hamid Mehmood, Muqadas Majeed, Nooria Fatima, Zunaira Rahat Gill , Unsa Maqbool and Saira Najam

Atl.J.Lif.Sci, 2025, 2025
DOI: 10.71005/292yr652

A Unified Approach to Solvent Effects in Chemical Reactions: Self-Consistent Reaction Density Functional Theory

Yuchang Liu, Weiqiang Tang, Peng Xie and Shuangliang Zhao

J. Phys. Chem. B, 2026, 130, 3927
DOI: 10.1021/acs.jpcb.5c07306

Green Solvent-Mediated Catalysis for Efficient Biorefinery: Unravelling the Kinetic and Thermodynamic Impacts

Shanta Dutta, Qiaozhi Zhang, Iris K.M. Yu and Daniel C.W. Tsang

ACS Sustainable Chem. Eng., 2024, 12, 9222
DOI: 10.1021/acssuschemeng.4c02000

Tuning CO2 Capture at the Gas/Amine Solution Interface by Changing the Solvent Polarity

Ivan Gladich, Ahmed Abotaleb and Alessandro Sinopoli

J. Phys. Chem. B, 2020, 124, 10245
DOI: 10.1021/acs.jpcb.0c06340

Influence of Solvents on Catalytic C–H Bond Oxidation by a Copper(II)–Alkylperoxo Complex

Yuri Lee, Bohee Kim, Seonghan Kim, Elvis Wang Hei Ng, Shinya Ariyasu, Osami Shoji, Sungho Yoon, Hajime Hirao and Jaeheung Cho

ACS Catal., 2024, 14, 3524
DOI: 10.1021/acscatal.3c05643

Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations

Alex K. Chew and Reid C. Van Lehn

Front. Chem., 2019, 7
DOI: 10.3389/fchem.2019.00439

Exploration of Solvent‐Controlled Reactive Intermediates in the Synthesis of Aryloselenazoles: Altered Chalcogen Bonding Interactions

Snata Deka, Iswar Chandra Mondal, Anirban Karmakar, Neeraj Naithani and Subrata Ghosh

Chemistry An Asian Journal, 2025, 20
DOI: 10.1002/asia.202500477

Nanophotosensitizing through Space Charge Transfer Assemblies of Pentacenequinone Derivative for ‘Metal‐free’ Photoamidation Reactions

Kulwinder Kaur, Harpreet Kaur, Rajat Sharma, Ashwani Kumar Sood, Manoj Kumar and Vandana Bhalla

Chemistry An Asian Journal, 2024, 19
DOI: 10.1002/asia.202300954

DESC: An Automated Strategy to Efficiently Account for Dynamic Environment Effects in Solution

Albert Masip-Sánchez, Josep M. Poblet and Xavier López

J. Chem. Theory Comput., 2025, 21, 2472
DOI: 10.1021/acs.jctc.5c00002

One‐step synthesis of methylal via methanol oxidation: Reaction kinetics, mechanism, thermodynamics, and product analysis

Meng Yuan, Xiangyu Sun, Yuanyu Tian, Yingyun Qiao, Dawei Li and Jinhong Zhang

Intl J of Energy Research, 2022, 46, 18109
DOI: 10.1002/er.8430

Preparation and Characterization of Nano‐Fe3O4@[Mn(HA)2.4H2O] and its Application in Selective Synthesis of Amide Derivatives

Soheila Ghassamipour and Sahar Karim Ghalib alSarivi

ChemistrySelect, 2025, 10
DOI: 10.1002/slct.202501850

Rationalizing between the efficiency and greenness of solvents – A computational study of their influence on TBATB

Rituparna Karmaker, Dipak Sinha and Upasana Bora Sinha

Sustainable Chemistry and Pharmacy, 2021, 20, 100387
DOI: 10.1016/j.scp.2021.100387

Oxyphosphonium Enolate Equilibria in a (4+1)‐Cycloaddition Approach toward Quaternary C3‐Spirooxindole Assembly

Eva M. Gulotty, Kevin X. Rodriguez, Erin E. Parker and Brandon L. Ashfeld

Chemistry A European J, 2021, 27, 10349
DOI: 10.1002/chem.202100355

The solvent effect in obtaining of acid–base multicomponent systems: thermal, structural and luminescence study

Lilia Croitor, Mihaela F. Petric, Gabriela Vlase, Titus Vlase, Anatolii V. Siminel, Paulina N. Bourosh and Manuela E. Crisan

J Therm Anal Calorim, 2020, 141, 973
DOI: 10.1007/s10973-020-09633-8

Solvent Screening Is Not Solvent Effect: A Review on the Most Neglected Aspect of Multicomponent Reactions

Brenno A D. Neto, Marcos N. Eberlin and James Sherwood

Eur J Org Chem, 2022, 2022
DOI: 10.1002/ejoc.202200172

Structure and phase behavior of alkoxy benzoic acids in DMSO for thermodynamic applications: Theoretical investigation

Punyatoya Das and P. Lakshmi Praveen

Journal of Molecular Structure, 2021, 1233, 130137
DOI: 10.1016/j.molstruc.2021.130137

The Formation of Covalent Linkages in Lignocellulosic Biomass via the Oxocarbenium Intermediate

Eduardo Romero‐Montalvo and Samir H. Mushrif

ChemPhysChem, 2026, 27
DOI: 10.1002/cphc.202500525

Conformational Analysis of 2-Isopropyl-5-methoxy-5-methyl-1,3,2-dioxaborinane in Chloroform Solution: Effect of “Magic” Solvent Molecule

O. Yu. Valiakhmetova and V. V. Kuznetsov

Russ J Org Chem, 2021, 57, 20
DOI: 10.1134/S1070428021010036

Role of Anions in 5‐Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations

Hadrián Montes‐Campos, Trinidad Méndez‐Morales, Luis Miguel Varela and Manuel Angel Ortuño

Advcd Theory and Sims, 2022, 5
DOI: 10.1002/adts.202200522

Non-Catalytic Hydrogen Abstraction Kinetics of Aldehyde–Methyl Radical Reactions: A DFT Benchmark Perspective

Yuvarani Sambathkumar, Abiram Angamuthu and Praveena Gopalan

Prabha Materials Science Letters, 2026, 5, 123
DOI: 10.33889/PMSL.2026.5.1.007

Selective oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran over niobium incorporated MCM-41 catalyst

S. Mahendran, V.V. Srinivasan, G. Karthikeyan and M.P. Pachamuthu

Molecular Catalysis, 2021, 510, 111682
DOI: 10.1016/j.mcat.2021.111682

Reactive Melt Extrusion for Polymer Deconstruction and Upcycling

Jared A. Nettles, Timothy E. Long and Kailong Jin

JACS Au, 2026, 6, 720
DOI: 10.1021/jacsau.5c01618

Solvent Effects in the Homogeneous Catalytic Reduction of Propionaldehyde with Aluminium Isopropoxide Catalyst: New Insights from PFG NMR and NMR Relaxation Studies

Atika Muhammad, Graziano Di Carmine, Luke Forster and Carmine D'Agostino

ChemPhysChem, 2020, 21, 1101
DOI: 10.1002/cphc.202000267

Polyolefin melt-phase effects on alkane hydrogenolysis over Pt catalysts

Mehdi Zare, Dia Sahsah, Olajide H. Bamidele and Andreas Heyden

Chem Catalysis, 2024, 4, 101093
DOI: 10.1016/j.checat.2024.101093

Solvation effect on binding modes of model lignin dimer compounds on MWW 2D-zeolite

Varsha Jain, Woodrow N. Wilson and Neeraj Rai

The Journal of Chemical Physics, 2019, 151
DOI: 10.1063/1.5112101

The Study of Molecules and Processes in Solution: An Overview of Questions, Approaches and Applications

Neani Tshilande, Liliana Mammino and Mireille K. Bilonda

Computation, 2024, 12, 78
DOI: 10.3390/computation12040078

Catalytic Approaches to Multicomponent Reactions: A Critical Review and Perspectives on the Roles of Catalysis

Brenno A. D. Neto, Rafael O. Rocha and Marcelo O. Rodrigues

Molecules, 2021, 27, 132
DOI: 10.3390/molecules27010132

Predicting Condensed-Phase Energy Scaling Relations for Crotonaldehyde Hydrogenation on Transition Metal Surfaces

Jaeryul Park, Deep M. Patel and Luke T. Roling

J. Phys. Chem. C, 2024, 128, 13787
DOI: 10.1021/acs.jpcc.4c01782

Direct Brønsted Acid-Catalyzed Dehydration of Glucose to HMF in Methyl Isobutyl Ketone

Natalia Rodriguez Quiroz, Tso-Hsuan Chen, Stavros Caratzoulas and Dionisios G. Vlachos

ACS Catal., 2023, 13, 14221
DOI: 10.1021/acscatal.3c03153

Automated Microsolvation for Minimum Energy Path Construction in Solution

Paul L. Türtscher and Markus Reiher

J. Chem. Theory Comput., 2025, 21, 5571
DOI: 10.1021/acs.jctc.5c00245

Reduction reactions by heterogeneous photocatalysis: From CO2 valorization to environmental remediation and valuable compounds synthesis

Maya Nobatova, Muhammad Umair, Leonardo Palmisano and Marianna Bellardita

Journal of Industrial and Engineering Chemistry, 2026
DOI: 10.1016/j.jiec.2026.03.020

Nickel-Catalyzed Intermolecular Cyclization of 2-Bromobenzamide: A General Strategy for Synthesizing 6(5H)-Phenanthridinone Derivatives

Xinsheng Xiao, Xueli Zhu, Yan Shu, Bowen Zhang, Changhui Zhao, Asad Nawaz and Zunhua Li

Molecules, 2026, 31, 1176
DOI: 10.3390/molecules31071176

Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights

Umatur Rehman, Asim Mansha and Felix Plasser

Chemistry, 2024, 6, 1312
DOI: 10.3390/chemistry6050076

Investigating the antibacterial potency of Schiff base derivatives as potential agents for urinary tract infection: DFT, solvation, molecular docking and pharmacokinetic studies

Obinna C. Godfrey, Godwin Edo, Magnus C. Nwoko, Alpha O. Gulack, Gideon A. Okon and Moses M. Edim

Zeitschrift für Physikalische Chemie, 2025, 239, 1627
DOI: 10.1515/zpch-2024-0910

A comprehensive DFT study on piroxicam transition metal complexes (Mn, Fe, Co, Ni, and Zn): implications for computational drug design

Riaz Maira, Muhammad Azam, Ahmed Irfan and Muhammad Asim Raza Basra

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06483-9

Conformational Analysis of Saturated Heterocyclic Compounds in the Presence of Solvent Molecules (Cluster Model)

V. V. Kuznetsov

Russ J Org Chem, 2025, 61, 2228
DOI: 10.1134/S1070428025605035

Kinetics of Acid-Catalyzed Dehydration of Alcohols in Mixed Solvent Modeled by Multiscale DFT/MD

Bolton Tran, Scott T. Milner and Michael J. Janik

ACS Catal., 2022, 12, 13193
DOI: 10.1021/acscatal.2c03978

Molecular Merged Hypergraph Neural Network for Explainable Solvation Gibbs Free Energy Prediction

Wenjie Du, Shuai Zhang, Zhaohui Cai, Xuqiang Li, Zhiyuan Liu, Junfeng Fang, Jianmin Wang, Xiang Wang and Yang Wang

Research, 2025, 8
DOI: 10.34133/research.0740

Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis

Mehdi Zare, Mohammad S. Saleheen, Nirala Singh, Mark J. Uline, Muhammad Faheem and Andreas Heyden

JACS Au, 2022, 2, 2119
DOI: 10.1021/jacsau.2c00389

Environmentally friendly synthesis of carbon quantum dots (CQDs) to enhance photocatalytic activity for the photodegradation of various organic dyes and the evolution of hydrogen and oxygen

Saeedeh Rastgar and Noureddine Elboughdiri

J Fluoresc, 2025, 35, 13497
DOI: 10.1007/s10895-025-04405-9

Theoretical study of the influence of solvent polarity on the 31P and 13C NMR parameters of the Ru(PH3)4(η2-benzyne) complex

Reza Ghiasi and Zohreh Zandiyeh

Inorganic Chemistry Communications, 2021, 124, 108412
DOI: 10.1016/j.inoche.2020.108412

Structure and conformational analysis of 5,5-bis(bromomethyl)-2-trichloromethyl-1,3-dioxane by XRD, NMR and computer simulation

Sh.Yu. Khazhiev, M.A. Khusainov, R.A. Khalikov, V.A. Kataev, T.V. Tyumkina, E.S. Mescheryakova, L.M. Khalilov and V.V. Kuznetsov

Journal of Molecular Structure, 2022, 1254, 132326
DOI: 10.1016/j.molstruc.2021.132326

N-PEGylated (L)-Prolinamide: A Homogeneous, Solvent-Free, and Recyclable Catalyst for Scalable Enantioselective Aldol Reaction

Faezeh Hosseini-Dastjerdi, Haniyeh Zandieh, Ahmad Yari, Javad Mokhtari and Khashayar Karimian

Catal Lett, 2024, 154, 4009
DOI: 10.1007/s10562-024-04620-2

Rationalizing Solvent Effect in Bro̷nsted Acid-Catalyzed C–O Scission: A Thermodynamically Consistent Framework with Assessable Descriptors

Junfeng Guo and Ya-Huei Cathy Chin

ACS Catal., 2025, 15, 19040
DOI: 10.1021/acscatal.5c04772

Oxidation State Determines Solvent Structure Around a Manganese–Vanadium Polyoxometalate Water‐Oxidation Catalyst

Simon Tippner, Moritz Remmers, Sebastian Mai, Boris Mashtakov, Mihail Mondeshki, Carsten Streb and Leticia González

Angewandte Chemie, 2026
DOI: 10.1002/ange.9168848

DABCO-modified magnetic core-shell as an efficient nanocatalyst for synthesizing polyhydroquinoline derivatives

Mozhgan Esfandiari and Alireza Salimi Beni

Front. Chem., 2025, 13
DOI: 10.3389/fchem.2025.1557628

Solvent Effects on Degradative Condensation Side Reactions of Fructose in Its Initial Conversion to 5‐Hydroxymethylfurfural

Xing Fu, Yexin Hu, Yanru Zhang, Yucheng Zhang, Dianyong Tang, Liangfang Zhu and Changwei Hu

ChemSusChem, 2020, 13, 501
DOI: 10.1002/cssc.201902309

Driving Forces of Cationic Dye Adsorption, Confinement, and Long-Range Correlation in Zeolitic Materials

Marwa Assaf, Gaelle Martin-Gassin, Benedicte Prelot and Pierre-Marie Gassin

Langmuir, 2022, 38, 1296
DOI: 10.1021/acs.langmuir.1c03280

Ambient-Pressure X-ray Photoelectron Spectroscopy Study of Acetic Acid Thermal Decomposition on Pd(111)

Hoan K.K. Nguyen, Rafik Addou, Kingsley C. Chukwu, Gregory S. Herman and Líney Árnadóttir

J. Phys. Chem. C, 2023, 127, 11472
DOI: 10.1021/acs.jpcc.2c05539

A novel method based on cyclic voltammetry for probing the kinetics of non-redox interfacial reactions

E. Dehnari and D. Taherinia

Surfaces and Interfaces, 2025, 73, 107607
DOI: 10.1016/j.surfin.2025.107607

Computational Design of Catalysts with Experimental Validation: Recent Successes, Effective Strategies, and Pitfalls

Hajar Hosseini, Connor J. Herring, Chukwudi F. Nwaokorie, Gloria A. Sulley and Matthew M. Montemore

J. Phys. Chem. C, 2024, 128, 18144
DOI: 10.1021/acs.jpcc.4c04949

Oxidation State Determines Solvent Structure Around a Manganese–Vanadium Polyoxometalate Water‐Oxidation Catalyst

Simon Tippner, Moritz Remmers, Sebastian Mai, Boris Mashtakov, Mihail Mondeshki, Carsten Streb and Leticia González

Angew Chem Int Ed, 2026
DOI: 10.1002/anie.9168848

Beyond Continuum Solvent Models in Computational Homogeneous Catalysis

Gantulga Norjmaa, Gregori Ujaque and Agustí Lledós

Top Catal, 2022, 65, 118
DOI: 10.1007/s11244-021-01520-2

Role and importance of solvents for the fractionation of lignocellulosic biomass

Petter Paulsen Thoresen, Heiko Lange, Ulrika Rova, Paul Christakopoulos and Leonidas Matsakas

Bioresource Technology, 2023, 369, 128447
DOI: 10.1016/j.biortech.2022.128447

Production of Polymer Monomers through Integrated Catalytic Approaches

Yunchao Feng, Jingnan Yang and Lichen Liu

Energy Fuels, 2025, 39, 15554
DOI: 10.1021/acs.energyfuels.5c03149

Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects

Mateus A. Gonçalves, Gustavo A. Andolpho, Elaine F. F. da Cunha and Teodorico C. Ramalho

J Mol Model, 2022, 28
DOI: 10.1007/s00894-022-05365-8

Solvent effect on the activity of Ru-Co3O4 catalyst for liquid-phase hydrogenation of CO2 into methane

Ying-jian SONG, Xiao-jing CUI, Tian-sheng DENG, Zhang-feng QIN and Wei-bin FAN

Journal of Fuel Chemistry and Technology, 2021, 49, 178
DOI: 10.1016/S1872-5813(21)60013-0

Ball milling for mechanochemical reactions

Isaiah R. Speight, Karen J. Ardila-Fierro, José G. Hernández, Franziska Emmerling, Adam A. L. Michalchuk, Felipe García, Evelina Colacino and James Mack

Nat Rev Methods Primers, 2025, 5
DOI: 10.1038/s43586-025-00401-2

Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes

Jakob Filser, Karsten Reuter and Harald Oberhofer

J. Chem. Theory Comput., 2022, 18, 461
DOI: 10.1021/acs.jctc.1c00834

Effect of Explicit Water Molecules on the Electrochemical Hydrogenation of CO2 on Sn(112)

Jia Wang, Chaonan Cui, Xinli Zhu, Hua Wang and Qingfeng Ge

Catalysts, 2023, 13, 1033
DOI: 10.3390/catal13071033

Study of substrate–organocatalyst interactions in the model Knoevenagel mechanochemical condensation

Syarifah Iliya Nor Za’im, Rita Sharmila Dewi, Mohd Rafie Johan and Nader Ghaffari Khaligh

Res Chem Intermed, 2025, 51, 7133
DOI: 10.1007/s11164-025-05762-7

The Significant Differences in Solvation Thermodynamics of C1–C3 Oxygenates in Hydrophilic versus Hydrophobic Pores of a Hydrophilic Ti-FAU Zeolite Model

Xiuting Chen and Rachel B. Getman

J. Phys. Chem. C, 2024, 128, 19367
DOI: 10.1021/acs.jpcc.4c04596

Impact of solvent selection on batch and flow syntheses for heterogeneous hydrogenation in drug substance manufacturing: A model-based analysis

Junu Kim, Yusuke Hayashi, Sara Badr, Hayao Nakanishi and Hirokazu Sugiyama

Chemical Engineering Research and Design, 2023, 189, 156
DOI: 10.1016/j.cherd.2022.11.012

Quantifying Through‐Space Substituent Effects

Rebecca J. Burns, Ioulia K. Mati, Kamila B. Muchowska, Catherine Adam and Scott L. Cockroft

Angewandte Chemie, 2020, 132, 16860
DOI: 10.1002/ange.202006943

Synthesis, Structure, and Conformational Analysis of N-(2,4-Dichlorophenyl)-2-[6-methyl-2,4-dioxo-3-(thietan-3-yl)-1,2,3,4-tetrahydropyrimidine-1-yl]acetamide

V. A. Kataev, S. A. Mesheryakova, E. S. Mesheryakova, T. V. Tyumkina, L. M. Khalilov, V. V. Lazarev and V. V. Kuznetsov

Russ J Gen Chem, 2021, 91, 785
DOI: 10.1134/S1070363221050054

Solvent Sustainability in Drug Discovery: Where Are We Now, and How Can We Improve?

Paul Richardson, Marian C. Bryan, Louis Diorazio, Fabrice Gallou, Shazia Keily, Isamir Martinez, Scott Plummer, Anthony B. Reed, Robert Sheppard, Jason Shields, Gail Wrigley, Charles Yeung and Álvaro Enríquez-García

J. Med. Chem., 2025, 68, 25625
DOI: 10.1021/acs.jmedchem.5c01220

Synergizing Attribute-Guided Latent Space Exploration (AGLSE) with Classical Molecular Simulations to Design Potent Pep-Magnet Peptide Inhibitors to Abrogate SARS-CoV-2 Host Cell Entry

Farhan Ullah, Aobo Xiao, Shahid Ullah, Na Yang, Min Lei, Liang Chen and Sheng Wang

Viruses, 2025, 17, 828
DOI: 10.3390/v17060828

Importance of Charge Balance for the Embedding of Zwitterionic Solutes in the Fragment Molecular Orbital Method

Dmitri G. Fedorov

J. Phys. Chem. A, 2025, 129, 2325
DOI: 10.1021/acs.jpca.4c07218

Direct Observation of the Dynamics of Ylide Solvation by Hydrogen-bond Donors Using Time-Resolved Infrared Spectroscopy

Ryan Phelps and Andrew J. Orr-Ewing

J. Am. Chem. Soc., 2022, 144, 9330
DOI: 10.1021/jacs.2c01208

Importance of interface open circuit potential on aqueous hydrogenolytic reduction of benzyl alcohol over Pd/C

Guanhua Cheng, Wei Zhang, Andreas Jentys, Erika E. Ember, Oliver Y. Gutiérrez, Yue Liu and Johannes A. Lercher

Nat Commun, 2022, 13
DOI: 10.1038/s41467-022-35554-1

Solvent Effects on Heterogeneous Catalysis for the Selective Hydrogenation

Jinlei Li, Yongjie Xi, Yan Qiao, Zelun Zhao, Jianhua Liu and Fuwei Li

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400120

Rapid Conversion of CO2 Using Propargylic Amines by a Silver Nanoparticle-Loaded Triazole-Based Porous Organic Polymer

Aniket Sahoo, Arkaprabha Giri, M. D. Waseem Hussain, Shilpi Jaiswal and Abhijit Patra

ACS Appl. Nano Mater., 2024, 7, 25054
DOI: 10.1021/acsanm.4c04952

Rational Design of Mixed Solvent Systems for Acid-Catalyzed Biomass Conversion Processes Using a Combined Experimental, Molecular Dynamics and Machine Learning Approach

Theodore W. Walker, Alex K. Chew, Reid C. Van Lehn, James A. Dumesic and George W. Huber

Top Catal, 2020, 63, 649
DOI: 10.1007/s11244-020-01260-9

Chemical reaction activity of inorganic-organic hybrid metal halides

Zeping Wang and Xiaoying Huang

Coordination Chemistry Reviews, 2025, 543, 216915
DOI: 10.1016/j.ccr.2025.216915

Zwitterionic Bergman cyclization triggered polymerization gives access to metal-graphene nanoribbons using a boron metal couple

Dinesh V. Vidhani, Rosemary Ubeda, Thalia Sautie, Diana Vidhani and Manoharan Mariappan

Commun Chem, 2023, 6
DOI: 10.1038/s42004-023-00866-w

Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Croix J. Laconsay, Anna Pla-Quintana and Dean J. Tantillo

Organometallics, 2021, 40, 4120
DOI: 10.1021/acs.organomet.1c00574

Molecular modeling and density functional theory calculation of the coordination behavior of 4,5-Dichloroimidazole with Cu(II) ion

Ijeoma Akunna Duru and Chidi Edbert Duru

Scientific African, 2020, 9, e00533
DOI: 10.1016/j.sciaf.2020.e00533

Interrogating Explicit Solvent Effects on the Mechanism and Site‐Selectivity of Aryl Halide Oxidative Addition to L2Pd(0)

Jingru Lu, Holly Celuszak, Irina Paci and David C. Leitch

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202402283

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model

Paul Katzberger, Lea M. Hauswirth, Antonia S. Kuhn, Gregory A. Landrum and Sereina Riniker

J. Am. Chem. Soc., 2025, 147, 13264
DOI: 10.1021/jacs.4c17622

Hybrid discrete‐continuum solvation methods

Josefredo R. Pliego and Jose M. Riveros

WIREs Comput Mol Sci, 2020, 10
DOI: 10.1002/wcms.1440

The electronic structure underlying electrocatalysis of two‐dimensional materials

Xunhua Zhao, Jianjian Shi, Yujin Ji and Yuanyue Liu

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1418

How intermediate analysis inspires selectivity control for the catalytic reductive amination of carbohydrates toward ethylene polyamines

Benjamin Vermeeren, Sofie Van Praet, Wouter Arts and Bert F. Sels

Chem Catalysis, 2023, 3, 100602
DOI: 10.1016/j.checat.2023.100602

Effect of Solvents on Lignin–Surface Interactions via Molecular Dynamics Simulations

Juriti Rajbangshi, Canan Sener and Reid C. Van Lehn

J. Phys. Chem. B, 2025, 129, 9175
DOI: 10.1021/acs.jpcb.5c02943

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Alexander Smith, Spencer Runde, Alex K. Chew, Atharva S. Kelkar, Utkarsh Maheshwari, Reid C. Van Lehn and Victor M. Zavala

J. Chem. Theory Comput., 2023, 19, 1553
DOI: 10.1021/acs.jctc.2c00766

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Ignacy Cukrowski, George Dhimba and Darren L. Riley

Molecules, 2022, 27, 962
DOI: 10.3390/molecules27030962

Investigation of the free radical stability of 2,2-diphenyl-1-picrylhydrazyl upon storage in hydrogen- and electron–donning solvents at different temperatures

Rachid Ismail and Joy H. Tannous

Case Studies in Chemical and Environmental Engineering, 2025, 11, 101207
DOI: 10.1016/j.cscee.2025.101207

Catalytic Triad-Inspired Nanozyme Catalysts for Ester Hydrolysis in Organic Solvent Mixtures

Hoya Ihara, Carlos A. Huang-Zhu, Tianwei Yan, Matthew D. Edgar, Siddarth H. Krishna, Reid C. Van Lehn, James A. Dumesic and George W. Huber

ACS Catal., 2026, 16, 7506
DOI: 10.1021/acscatal.5c09181

Effect of Mixed-Solvent Environments on the Selectivity of Acid-Catalyzed Dehydration Reactions

Alex K. Chew, Theodore W. Walker, Zhizhang Shen, Benginur Demir, Liam Witteman, Jack Euclide, George W. Huber, James A. Dumesic and Reid C. Van Lehn

ACS Catal., 2020, 10, 1679
DOI: 10.1021/acscatal.9b03460

Solvent‐Controlled Hydrogenation of 2’‐Hydroxychalcones: A Simple Solution to the Total Synthesis of Bussealins

Martín Soto, Raquel G. Soengas and Humberto Rodríguez‐Solla

Adv Synth Catal, 2020, 362, 5422
DOI: 10.1002/adsc.202000892

Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment

Lukas Schreder and Sandra Luber

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0222409

Unexpected Kinetic Solvent Effects Enhance Activity and Selectivity in Biphasic Systems

Natalia Rodriguez Quiroz, Tso-Hsuan Chen, Tai-Ying Chen, Stavros Caratzoulas and Dionisios G. Vlachos

ACS Catal., 2023, 13, 7942
DOI: 10.1021/acscatal.3c00894

Reaction Engineering of In Vitro Natural Product Biosynthesis: Challenges and Strategies

Elsa Sánchez‐García, Stephan Lütz and Markus Nett

ChemBioChem, 2025, 26
DOI: 10.1002/cbic.202500571

Construction of pyrimidine derivatives-copper enzyme mimics as colorimetric sensing elements for efficient detection of phenolic compounds and hydrogen peroxide

Tong-Qing Chai, Jia-Xin Li, Guo-Ying Chen, Mao-Ling Luo and Feng-Qing Yang

Journal of Hazardous Materials, 2024, 480, 136294
DOI: 10.1016/j.jhazmat.2024.136294

Divergent Hydroelementation of Unsaturated C−C Bonds Using 3d Transition Metal Based Catalysts

Gargi Chakraborty and Soumitra Maity

Adv Synth Catal, 2025, 367
DOI: 10.1002/adsc.202401239

Solvent‐enabled intensification of liquid–liquid heterogeneous catalysis exemplified by direct hydration of cyclohexene

Zhixiang Zhang, Xiang Zhang, Ke Wang, Kunchi Xie, Shu Wang, Zhen Song, Hongye Cheng, Lifang Chen and Zhiwen Qi

AIChE Journal, 2025, 71
DOI: 10.1002/aic.18698

Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening

Ville Tuppurainen, Lorenz Fleitmann, Jani Kangas, Kai Leonhard and Juha Tanskanen

Computers & Chemical Engineering, 2024, 191, 108835
DOI: 10.1016/j.compchemeng.2024.108835

Solvent Effect on Bond Heterolytic Energy of Nickel Phenolate Complexes in Acetonitrile and Dimethyl Sulfoxide

Bin-Rui Mo, Jin-Dong Yang and Jin-Pei Cheng

J. Phys. Chem. Lett., 2025, 16, 3920
DOI: 10.1021/acs.jpclett.5c00645

Computational design of catalysts for bio-waste upgrading

Jithin John Varghese

Current Opinion in Chemical Engineering, 2019, 26, 20
DOI: 10.1016/j.coche.2019.08.002

Computational study of the [(CO)2(benzoate)MII/III(terephthalate)]0/1+ complexes with M = V, Cr, Mn, Fe and Co

Hossein Shirani and Hassan Sabzyan

Computational and Theoretical Chemistry, 2019, 1155, 9
DOI: 10.1016/j.comptc.2019.03.001

Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules

Christoph Plett, Stefan Grimme and Andreas Hansen

J Comput Chem, 2024, 45, 419
DOI: 10.1002/jcc.27248

One-Pot Alkaline Earth and Alkali Metal Salts Assisted Conversion of Glucose to 5-Hydroxymethylfurfural Over Bifunctional SAPO_34 Molecular Sieve Using γ-Valerolactone/Water Solvent System

Farshad Bagherian Rostami, Reza Bagherian Rostami, Mohsen Abbasi Rostami, Aboozar Sadeghi and Mohammad Ranjkesh

Catal Lett, 2025, 155
DOI: 10.1007/s10562-024-04904-7

Quantifying Through‐Space Substituent Effects

Rebecca J. Burns, Ioulia K. Mati, Kamila B. Muchowska, Catherine Adam and Scott L. Cockroft

Angew Chem Int Ed, 2020, 59, 16717
DOI: 10.1002/anie.202006943

Menthylamine synthesis via gold-catalyzed hydrogenation of menthone oxime

Yu.S. Demidova, E.S. Mozhaitsev, E.V. Suslov, A.A. Nefedov, A.A. Saraev, K.P. Volcho, N.F. Salakhutdinov, A. Simakov, I.L. Simakova and D.Yu. Murzin

Applied Catalysis A: General, 2020, 605, 117799
DOI: 10.1016/j.apcata.2020.117799

Effect of Solvents on the Conformational Preferences of Oxy[bis(methylene)]bis[(1,3-dioxan-5-yl)methanol]

Yu. G. Borisova, G. Z. Raskil’dina, L. V. Spirikhin, S. S. Zlotskii and V. V. Kuznetsov

Russ J Org Chem, 2024, 60, 198
DOI: 10.1134/S1070428024020039

Ultrafast trans → cis Photoisomerization Dynamics of Alkyl-Substituted Stilbenes in a Supramolecular Capsule

Christopher J. Otolski, A. Mohan Raj, Gaurav Sharma, Rajeev Prabhakar, Vaidhyanathan Ramamurthy and Christopher G. Elles

J. Phys. Chem. A, 2019, 123, 5061
DOI: 10.1021/acs.jpca.9b03285

Inter-Pol: An Interpretable Machine Learning Framework for Solvent Polarity Prediction

Sadettin Y. Ugurlu

J Solution Chem, 2026, 55, 382
DOI: 10.1007/s10953-025-01508-6

Elucidating the role of solvent in C=C bond hydrogenation of maleic acid at metal-solvent interface by AIMD and DFT simulations

Aashi D. Parekh, Pallavi Dandekar, Uzma Anjum and Shelaka Gupta

Journal of Catalysis, 2025, 448, 116212
DOI: 10.1016/j.jcat.2025.116212

Synthesis and functionalization of cross-linked molecularly imprinted polymer (MIP) microwave-assisted for recognition and selective extraction of lead (II) and arsenic (V) from water: Isotherms modeling and integrative mechanisms

Hamada B. Hawash, Mohamed Hagar, Marwa F. Elkady, Abeer A. Moneer, Ahmed A. Galhoum, Nour F. Attia and Taher S. Kassem

Chemical Engineering Journal, 2023, 475, 146019
DOI: 10.1016/j.cej.2023.146019

Multiple Mechanisms Mapped in Aryl Alkyl Ether Cleavage via Aqueous Electrocatalytic Hydrogenation over Skeletal Nickel

Yuting Zhou, Grace E. Klinger, Eric L. Hegg, Christopher M. Saffron and James E. Jackson

J. Am. Chem. Soc., 2020, 142, 4037
DOI: 10.1021/jacs.0c00199

Spectroscopic and structural studies of a Cr(III)-hydrazone complex and the effect of solvent on its selectivity in the oxidation of benzyl alcohol

Rahman Bikas, Neda Heydari, Somayeh Jashnsaz and Tadeusz Lis

Journal of Molecular Structure, 2025, 1340, 142528
DOI: 10.1016/j.molstruc.2025.142528

Exploring a Mechanistic Descriptor in the Design of Solvents for Acid-Catalyzed Transformation of Biorenewable Platform Chemicals

Mohd Ussama, Mukesh Kumar Meena, Rachit Khare, Johannes A. Lercher, Gourav Shrivastava and M. Ali Haider

ACS Sustainable Chem. Eng., 2025, 13, 3853
DOI: 10.1021/acssuschemeng.4c06525

Engineering Ti2NF2−MXene based trifunctional single-atom catalysts for enhanced HER, OER, and ORR performance

Muhammad Rafique, Danish Hussain, Achraf Ghorbal, Rim Ben Arfi, Faisal Shahzad, Lifeng Li, Bo Wang, Zhumabay Bakenov, Bachirou Guene Lougou, Akbar Dauletbay and Shuai Yong

Surfaces and Interfaces, 2025, 76, 107910
DOI: 10.1016/j.surfin.2025.107910

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

Miguel Steiner and Markus Reiher

Top Catal, 2022, 65, 6
DOI: 10.1007/s11244-021-01543-9

Exploring the role of density functional theory in the design of gold nanoparticles for targeted drug delivery: a systematic review

Obiekezie C. Obijiofor and Alexander S. Novikov

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06405-9

Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models

Gabriel A. Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau and Chris-Kriton Skylaris

J. Chem. Theory Comput., 2022, 18, 1849
DOI: 10.1021/acs.jctc.1c00894

Facile upcycling of color-mixed polyethylene terephthalate-based textile waste via mild solvolysis with a natural aromatic solvent

Yue Zhu, Jindan Tang, Siming Zhu, Yu Liu, Liping Lou and Qingqing Mei

Chemical Engineering Journal, 2025, 523, 168217
DOI: 10.1016/j.cej.2025.168217

Influence of Organic Solvent on the Physicochemical Characteristics of Calcium Citrate Prepared from Mussel Shell Waste

Sirichet Punthipayanon, Pantita Chanwetprasat, Somkiat Seesanong, Banjong Boonchom, Pesak Rungrojchaipon, Nongnuch Laohavisuti and Wimonmat Boonmee

Processes, 2025, 13, 1866
DOI: 10.3390/pr13061866

Solvent and solvation effects on reactivities and mechanisms of phospho group transfers from phosphate and phosphinate esters to nucleophiles

Ikenna Onyido, Onyeka F. Obumselu, Chinyelu I. Egwuatu and Nkechi H. Okoye

Front. Chem., 2023, 11
DOI: 10.3389/fchem.2023.1176746

Niobium-catalyzed reactions to add value to renewable raw material: a review of unsupported and supported catalysts

Daniel Carreira Batalha and Márcio José da Silva

Transit Met Chem, 2026, 51
DOI: 10.1007/s11243-026-00721-6

Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling

Ajin Rajan, Anoop P. Pushkar, Balaji C. Dharmalingam and Jithin John Varghese

iScience, 2023, 26, 107029
DOI: 10.1016/j.isci.2023.107029

Ultrasound‐Assisted Catalysis: A Pathway to Novel and Selective Chemical Transformations in Condensed Phase

Shang Jiang, Evelyne Kafui Yawa Late, Francois Jeromé, Prince Nana Amaniampong and Samir H. Mushrif

ChemistrySelect, 2024, 9
DOI: 10.1002/slct.202401953

Unveiling kinetics post rate-determining step in Brønsted acid-catalyzed reactions of fructose: A strategy for 5-hydroxymethylfurfural production from concentrated feedstock

Chotitath Sanpitakseree, Paponpat Yodudomnipat, Pongkarn Chakthranont and Kajornsak Faungnawakij

Chemical Engineering Journal, 2024, 492, 152190
DOI: 10.1016/j.cej.2024.152190

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

John A. Keith, Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller and Alexandre Tkatchenko

Chem. Rev., 2021, 121, 9816
DOI: 10.1021/acs.chemrev.1c00107

Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study

Gabriel Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau and Chris-Kriton Skylaris

J. Chem. Theory Comput., 2020, 16, 2703
DOI: 10.1021/acs.jctc.0c00034

Recovery of Red Pigments from Monascus purpureus FTC 5357 by Extraction of Fermented Solids: Operational Conditions and Kinetics

Nur Fathin Shamirah Daud, Farhan Mohd Said, Yusuf Chisti and Nur Hidayah Mat Yasin

Braz. arch. biol. technol., 2021, 64
DOI: 10.1590/1678-4324-2021200182

Microkinetic Modeling: A Tool for Rational Catalyst Design

Ali Hussain Motagamwala and James A. Dumesic

Chem. Rev., 2021, 121, 1049
DOI: 10.1021/acs.chemrev.0c00394