{"id":8,"date":"2023-12-25T11:40:34","date_gmt":"2023-12-25T11:40:34","guid":{"rendered":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/?page_id=8"},"modified":"2026-06-12T11:01:11","modified_gmt":"2026-06-12T11:01:11","slug":"laboratory-for-chemical-space-design-and-quantum-chemistry-big-data","status":"publish","type":"page","link":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/","title":{"rendered":"Quantum Chemistry and Chemical Compound Space\u00a0Design"},"content":{"rendered":"

[et_pb_section fb_built=”1″ _builder_version=”4.23″ _module_preset=”default” custom_padding=”5px|||||” global_colors_info=”{}”][et_pb_row _builder_version=”4.23″ _module_preset=”default” border_width_bottom=”1px” border_color_bottom=”#e2e2e2″ global_colors_info=”{}”][et_pb_column type=”4_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_post_title meta=”off” featured_image=”off” _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][\/et_pb_post_title][\/et_pb_column][\/et_pb_row][et_pb_row _builder_version=”4.23″ _module_preset=”default” custom_padding=”||7px|||” global_colors_info=”{}”][et_pb_column type=”4_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_text _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”]<\/p>\n

We are an interdisciplinary team at the\u00a0<\/span>Tata Institute of Fundamental Research Hyderabad, India<\/a>. Our group uses computer-based approaches to study the quantum-mechanical principles that govern molecules and materials. We focus on how electronic structure and molecular geometry control bonding, reactivity, spectroscopy, biomolecular interactions, excited states, and materials properties.<\/span><\/p>\n

Students do not need prior programming experience to join the group, although it is welcome<\/span><\/em>. More important are curiosity, problem-solving ability, and an interest in developing theoretical and computational skills.<\/span><\/p>\n

Our goal is to train students to use computers as tools for understanding, predicting, and solving scientific problems from first principles.<\/span><\/p>\n

Project MolDis<\/h3>\n

MolDis, our big data analytics platform for MOLecular DIScovery is now open for public access. Please click the logo below for more details.\u00a0<\/p>\n

[\/et_pb_text][et_pb_image src=”https:\/\/www.tifrh.res.in\/~ramakrishnan\/wp-content\/uploads\/2023\/12\/MolDis.png” title_text=”MolDis” url=”https:\/\/moldis.tifrh.res.in” url_new_window=”on” _builder_version=”4.23″ _module_preset=”default” custom_padding=”|460px||||” global_colors_info=”{}”][\/et_pb_image][et_pb_text _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”]<\/p>\n

Research tools<\/h3>\n

Our work depends on high-performance computation.<\/p>\n

[\/et_pb_text][\/et_pb_column][\/et_pb_row][et_pb_row column_structure=”1_4,1_4,1_4,1_4″ use_custom_gutter=”on” gutter_width=”2″ _builder_version=”4.23″ _module_preset=”default” custom_padding=”|338px||||” global_colors_info=”{}”][et_pb_column type=”1_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_image src=”https:\/\/www.tifrh.res.in\/~ramakrishnan\/wp-content\/uploads\/2023\/12\/earth.jpeg” title_text=”earth” _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][\/et_pb_image][\/et_pb_column][et_pb_column type=”1_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_image src=”https:\/\/www.tifrh.res.in\/~ramakrishnan\/wp-content\/uploads\/2023\/12\/helios.jpeg” title_text=”helios” _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][\/et_pb_image][\/et_pb_column][et_pb_column type=”1_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_image src=”https:\/\/www.tifrh.res.in\/~ramakrishnan\/wp-content\/uploads\/2023\/12\/helios_2.jpg” title_text=”helios_2″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][\/et_pb_image][\/et_pb_column][et_pb_column type=”1_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_image src=”https:\/\/www.tifrh.res.in\/~ramakrishnan\/wp-content\/uploads\/2023\/12\/nodes-scaled.jpeg” title_text=”nodes” _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][\/et_pb_image][\/et_pb_column][\/et_pb_row][et_pb_row _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_column type=”4_4″ _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”][et_pb_text _builder_version=”4.23″ _module_preset=”default” global_colors_info=”{}”]<\/p>\n

We use several quantum chemistry and materials modeling software developed by research groups across the world.<\/span><\/p>\n

[\/et_pb_text][\/et_pb_column][\/et_pb_row][\/et_pb_section]<\/p>\n","protected":false},"excerpt":{"rendered":"

We are an interdisciplinary team at the\u00a0Tata Institute of Fundamental Research Hyderabad, India. Our group uses computer-based approaches to study the quantum-mechanical principles that govern molecules and materials. We focus on how electronic structure and molecular geometry control bonding, reactivity, spectroscopy, biomolecular interactions, excited states, and materials properties. Students do not need prior programming experience […]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_et_pb_use_builder":"on","_et_pb_old_content":"","_et_gb_content_width":"","footnotes":""},"class_list":["post-8","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=\/wp\/v2\/pages\/8","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=8"}],"version-history":[{"count":11,"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=\/wp\/v2\/pages\/8\/revisions"}],"predecessor-version":[{"id":306,"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=\/wp\/v2\/pages\/8\/revisions\/306"}],"wp:attachment":[{"href":"https:\/\/www.tifrh.res.in\/~ramakrishnan\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=8"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}