标题/作者	年份
Combining machine learning and computational chemistry for predictive insights into chemical systems JA Keith, V Vassilev-Galindo, B Cheng, S Chmiela, M Gastegger, ... Chemical reviews 121 (16), 9816-9872	2021
Microkinetic modeling: a tool for rational catalyst design AH Motagamwala, JA Dumesic Chemical Reviews 121 (2), 1049-1076	2020
Hybrid discrete‐continuum solvation methods JR Pliego Jr, JM Riveros Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1440	2020
Machine learning of solvent effects on molecular spectra and reactions M Gastegger, KT Schütt, KR Müller Chemical science 12 (34), 11473-11483	2021
Computational approaches to dissociative chemisorption on metals: Towards chemical accuracy GJ Kroes Physical Chemistry Chemical Physics 23 (15), 8962-9048	2021
Solvent effects on degradative condensation side reactions of fructose in its initial conversion to 5‐hydroxymethylfurfural X Fu, Y Hu, Y Zhang, Y Zhang, D Tang, L Zhu, C Hu ChemSusChem 13 (3), 501-512	2020
Effect of mixed-solvent environments on the selectivity of acid-catalyzed dehydration reactions AK Chew, TW Walker, Z Shen, B Demir, L Witteman, J Euclide, GW Huber, ... ACS Catalysis 10 (3), 1679-1691	2019
Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts Y Mao, M Loipersberger, KJ Kron, JS Derrick, CJ Chang, SM Sharada, ... Chemical science 12 (4), 1398-1414	2021
Multiple mechanisms mapped in aryl alkyl ether cleavage via aqueous electrocatalytic hydrogenation over skeletal nickel Y Zhou, GE Klinger, EL Hegg, CM Saffron, JE Jackson Journal of the American Chemical Society 142 (8), 4037-4050	2020
Autonomous reaction network exploration in homogeneous and heterogeneous catalysis M Steiner, M Reiher Topics in Catalysis 65 (1-4), 6-39	2022
Transformation of remnant algal biomass to 5-HMF and levulinic acid: influence of a biphasic solvent system LK Rihko-Struckmann, O Oluyinka, A Sahni, K McBride, M Fachet, ... RSC advances 10 (42), 24753-24763	2020
Reconciling work functions and adsorption enthalpies for implicit solvent models: a Pt (111)/water interface case study G Bramley, MT Nguyen, VA Glezakou, R Rousseau, CK Skylaris Journal of chemical theory and computation 16 (4), 2703-2715	2020
Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks AK Chew, S Jiang, W Zhang, VM Zavala, RC Van Lehn Chemical science 11 (46), 12464-12476	2020
Deconstruction of biomass enabled by local demixing of cosolvents at cellulose and lignin surfaces SV Pingali, MD Smith, SH Liu, TB Rawal, Y Pu, R Shah, BR Evans, ... Proceedings of the National Academy of Sciences 117 (29), 16776-16781	2020
Prediction of hydroxymethylfurfural yield in glucose conversion through investigation of Lewis acid and organic solvent effects Y Kim, A Mittal, DJ Robichaud, HM Pilath, BD Etz, PC St. John, ... ACS Catalysis 10 (24), 14707-14721	2020
Stereochemistry of simple molecules inside nanotubes and fullerenes: Unusual behavior of usual systems V Kuznetsov Molecules 25 (10), 2437	2020
HFIP Promoted Low-Temperature SNAr of Chloroheteroarenes Using Thiols and Amines YB Bhujabal, KS Vadagaonkar, A Gholap, YS Sanghvi, R Dandela, ... The Journal of Organic Chemistry 84 (23), 15343-15354	2019
How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters? J Chen, B Chan, Y Shao, J Ho Physical Chemistry Chemical Physics 22 (7), 3855-3866	2020
Catalytic approaches to multicomponent reactions: A critical review and perspectives on the roles of catalysis BAD Neto, RO Rocha, MO Rodrigues Molecules 27 (1), 132	2021
Ultrafast trans→ cis photoisomerization dynamics of alkyl-substituted stilbenes in a supramolecular capsule CJ Otolski, A Mohan Raj, G Sharma, R Prabhakar, V Ramamurthy, ... The Journal of Physical Chemistry A 123 (24), 5061-5071	2019

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