{"id":485,"date":"2013-09-25T19:57:44","date_gmt":"2013-09-25T19:57:44","guid":{"rendered":"http:\/\/woolab.wordpress.com\/featured-events-list\/"},"modified":"2025-06-26T10:58:55","modified_gmt":"2025-06-26T14:58:55","slug":"research-2","status":"publish","type":"page","link":"http:\/\/titan.chem.uottawa.ca\/?page_id=485","title":{"rendered":"Research"},"content":{"rendered":"<h3>Links to our:<\/h3>\n<ul>\n<li><a href=\"http:\/\/titan.chem.uottawa.ca\/?page_id=483\">Publications<\/a><\/li>\n<li><a href=\"http:\/\/titan.chem.uottawa.ca\/?page_id=491\">Facilities<\/a><\/li>\n<li><a href=\"http:\/\/titan.chem.uottawa.ca\/?page_id=975\">Software and Datasets<\/a><\/li>\n<\/ul>\n<h2 style=\"text-align: center;\"><div id=\"metaslider-id-2848\" style=\"width: 100%; margin: 0 auto;\" class=\"ml-slider-3-105-0 metaslider metaslider-flex metaslider-2848 ml-slider has-dots-nav has-carousel-mode ms-theme-clarity\" role=\"region\" aria-label=\"Main Page\" data-height=\"300\" data-width=\"290\">\n    <div id=\"metaslider_container_2848\">\n        <div id=\"metaslider_2848\">\n            <ul class='slides'>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2990 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-05-03 23:25:37\" data-filename=\"Slider_boyd.jpg\" data-slide-type=\"image\"><a href=\"https:\/\/www.nature.com\/articles\/s41586-019-1798-7\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1076\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/Slider_boyd.jpg\" class=\"slider-2848 slide-2990 msDefaultImage\" alt=\"\" rel=\"\" title=\"Slider_boyd\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/Slider_boyd.jpg 1076w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/Slider_boyd-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/Slider_boyd-918x1024.jpg 918w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/Slider_boyd-768x857.jpg 768w\" sizes=\"auto, (max-width: 1076px) 100vw, 1076px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-3006 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-05-17 11:56:30\" data-filename=\"slider_samosa.jpg\" data-slide-type=\"image\"><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01897\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1075\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_samosa.jpg\" class=\"slider-2848 slide-3006 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_samosa\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_samosa.jpg 1075w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_samosa-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_samosa-917x1024.jpg 917w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_samosa-768x857.jpg 768w\" sizes=\"auto, (max-width: 1075px) 100vw, 1075px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-3164 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-06-12 15:26:59\" data-filename=\"slider_mosaec.jpg\" data-slide-type=\"image\"><a href=\"http:\/\/titan.chem.uottawa.ca\/?p=3111\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1076\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_mosaec.jpg\" class=\"slider-2848 slide-3164 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_mosaec\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_mosaec.jpg 1076w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_mosaec-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_mosaec-918x1024.jpg 918w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_mosaec-768x857.jpg 768w\" sizes=\"auto, (max-width: 1076px) 100vw, 1076px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2868 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-04-24 17:55:37\" data-filename=\"slider_xmasparty_2024.jpg\" data-slide-type=\"image\"><img loading=\"lazy\" decoding=\"async\" width=\"1075\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_xmasparty_2024.jpg\" class=\"slider-2848 slide-2868 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_xmasparty_2024\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_xmasparty_2024.jpg 1075w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_xmasparty_2024-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_xmasparty_2024-917x1024.jpg 917w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_xmasparty_2024-768x857.jpg 768w\" sizes=\"auto, (max-width: 1075px) 100vw, 1075px\" \/><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2987 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-05-03 22:35:52\" data-filename=\"slider_multiscale.jpg\" data-slide-type=\"image\"><a href=\"https:\/\/doi.org\/10.1021\/acs.est.9b07407\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1088\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_multiscale.jpg\" class=\"slider-2848 slide-2987 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_multiscale\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_multiscale.jpg 1088w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_multiscale-272x300.jpg 272w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_multiscale-928x1024.jpg 928w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_multiscale-768x847.jpg 768w\" sizes=\"auto, (max-width: 1088px) 100vw, 1088px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-3175 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-06-18 13:43:45\" data-filename=\"slider_mosaec-DB.png\" data-slide-type=\"image\"><a href=\"https:\/\/doi.org\/10.1039\/D4SC07438F\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1082\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/02\/slider_mosaec-DB.png\" class=\"slider-2848 slide-3175 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_mosaec-DB\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/02\/slider_mosaec-DB.png 1082w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/02\/slider_mosaec-DB-271x300.png 271w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/02\/slider_mosaec-DB-923x1024.png 923w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2026\/02\/slider_mosaec-DB-768x852.png 768w\" sizes=\"auto, (max-width: 1082px) 100vw, 1082px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2870 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-04-24 22:34:52\" data-filename=\"slider_calf20.jpg\" data-slide-type=\"image\"><a href=\"https:\/\/doi.org\/10.1126\/science.abi7281\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1082\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_calf20.jpg\" class=\"slider-2848 slide-2870 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_calf20\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_calf20.jpg 1082w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_calf20-271x300.jpg 271w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_calf20-923x1024.jpg 923w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_calf20-768x852.jpg 768w\" sizes=\"auto, (max-width: 1082px) 100vw, 1082px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2879 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-04-24 23:52:12\" data-filename=\"slider_acords.jpg\" data-slide-type=\"image\"><img loading=\"lazy\" decoding=\"async\" width=\"1076\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_acords.jpg\" class=\"slider-2848 slide-2879 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_acords\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_acords.jpg 1076w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_acords-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_acords-918x1024.jpg 918w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/06\/slider_acords-768x857.jpg 768w\" sizes=\"auto, (max-width: 1076px) 100vw, 1076px\" \/><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2983 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-05-03 21:03:18\" data-filename=\"slider_mepoML.jpg\" data-slide-type=\"image\"><a href=\"https:\/\/www.nature.com\/articles\/s41524-024-01413-4\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1076\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_mepoML.jpg\" class=\"slider-2848 slide-2983 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_mepoML\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_mepoML.jpg 1076w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_mepoML-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_mepoML-918x1024.jpg 918w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/05\/slider_mepoML-768x857.jpg 768w\" sizes=\"auto, (max-width: 1076px) 100vw, 1076px\" \/><\/a><\/li>\n                <li style=\"display: none; width: 100%;\" class=\"slide-2867 ms-image \" aria-roledescription=\"slide\" data-date=\"2025-04-24 17:55:30\" data-filename=\"slider_arcmof.jpg\" data-slide-type=\"image\"><a href=\"http:\/\/titan.chem.uottawa.ca\/?p=2890\" target=\"_self\" aria-label=\"View Slide Details\" class=\"metaslider_image_link\"><img loading=\"lazy\" decoding=\"async\" width=\"1076\" height=\"1200\" src=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_arcmof.jpg\" class=\"slider-2848 slide-2867 msDefaultImage\" alt=\"\" rel=\"\" title=\"slider_arcmof\" srcset=\"http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_arcmof.jpg 1076w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_arcmof-269x300.jpg 269w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_arcmof-918x1024.jpg 918w, http:\/\/titan.chem.uottawa.ca\/wp-content\/uploads\/2025\/04\/slider_arcmof-768x857.jpg 768w\" sizes=\"auto, (max-width: 1076px) 100vw, 1076px\" \/><\/a><\/li>\n            <\/ul>\n        <\/div>\n        \n    <\/div>\n<\/div><\/h2>\n<h2 style=\"text-align: center;\"><strong>Summary of Research<\/strong><\/h2>\n<p align=\"justify\">Our principal research interests lie in the fields of computational chemistry and machine learning applied to chemistry.\u00a0\u00a0Computer simulations and machine learning models benefit many areas of science and engineering.\u00a0 Chemistry is no different, and our group often performs atomistic level simulations or develops machine learning models to predict properties before time and effort is spent in the lab to make new materials or molecules.\u00a0 We both apply and develop state-of-the art atomistic simulation and machine learning models to study\u00a0complex chemical systems of technological importance.\u00a0\u00a0Our simulations often push the limits of current computing technologies, and as a result, our group is also heavily involved in high-performance scientific computing and advanced simulation methods.\u00a0 \u00a0In this respect, we have built and are maintaining a high performance computing cluster composed of more than 2000 cpu cores and GPUs.<\/p>\n<p align=\"justify\">\u00a0\u00a0\u00a0\u00a0\u00a0<strong>For Students:<\/strong>\u00a0 Researchers in our group will be simultaneously exposed to the process of developing new simulation methods and to the practical application of both novel and established computational molecular modeling techniques.\u00a0 The former is important because molecular modeling software is becoming more user-friendly and accessible to the non-expert.\u00a0 Students involved in this research program will also be exposed to the general skills of computer modeling, advanced numerical algorithms, data analysis\/handling, software development and high performance technical computing.\u00a0 Since we maintain our own computing facility, there are also opportunities to gain hands-on experience with high-performance computing, parallel computing, and systems administration.<\/p>\n<hr \/>\n<p align=\"justify\">\n","protected":false},"excerpt":{"rendered":"<p>Links to our: Publications Facilities Software and Datasets Summary of Research Our principal research interests lie in the fields of computational chemistry and machine learning applied to chemistry.\u00a0\u00a0Computer simulations and machine learning models benefit many areas of science and engineering.\u00a0 Chemistry is no different, and our group often performs atomistic level simulations or develops machine [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":3,"comment_status":"closed","ping_status":"closed","template":"template-full-width.php","meta":{"footnotes":""},"class_list":["post-485","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/485","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=485"}],"version-history":[{"count":10,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/485\/revisions"}],"predecessor-version":[{"id":3209,"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=\/wp\/v2\/pages\/485\/revisions\/3209"}],"wp:attachment":[{"href":"http:\/\/titan.chem.uottawa.ca\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=485"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}