{"id":3761,"date":"2023-09-08T15:58:36","date_gmt":"2023-09-08T13:58:36","guid":{"rendered":"https:\/\/www.uni.lu\/fstm-en\/blog\/research-groups\/theoretical-chemical-physics\/research\/"},"modified":"2025-06-18T11:35:35","modified_gmt":"2025-06-18T09:35:35","slug":"research","status":"publish","type":"research-groups","link":"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theoretical-chemical-physics\/research\/","title":{"rendered":"Research"},"content":{"rendered":"<div class=\"section py-0 static\">\n<section class=\"py-0 wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\"><!-- SecondaryNavigationMirror --><div class=\"js-secondary-nav--sticky wp-block-unilux-blocks-secondary-navigation\" id=\"14ff9237-56df-487d-843f-77c97b46dc41\">\n    <nav id=\"secondary-navigation\" role=\"navigation\" aria-label=\"Secondary menu\" class=\"secondary-nav\">\n        <button class=\"secondary-nav__button btn btn-solid--primary w-full\" 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xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Overview<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theoretical-chemical-physics\/research\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link isactived\" aria-current=\"page\">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Research<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theoretical-chemical-physics\/pioneering-discoveries\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Pioneering discoveries<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theoretical-chemical-physics\/people\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">People<\/span>\n    <\/a>\n<\/li>\n<li class=\"secondary-nav__item\">\n    <a href=\"https:\/\/www.uni.lu\/fstm-en\/research-groups\/theoretical-chemical-physics\/join-us\/\" target=\"\" rel=\"noreferrer noopener\" class=\"secondary-nav__link \">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--xs\">\n            <use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\" \/>\n        <\/svg>\n        <span class=\"secondary-nav__name\">Join us<\/span>\n    <\/a>\n<\/li>\n        <\/ul>\n    <\/nav>\n<\/div>\n<!-- end SecondaryNavigationMirror --><\/div><\/section>\n\n\n\n<section class=\"wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\">\n<h1 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"journey-through-our-research-group-activities\"\n    >\nJourney through our research group activities<\/h1>\n\n\n\n<p>We develop advanced quantum-mechanical and machine learning methods and apply them to achieve increasingly reliable description of a wide range of realistic materials, such as biomolecules, nanostructures, disordered solids, and organic\/inorganic interfaces.<\/p>\n\n\n\n<ul class=\"wp-block-unilux-blocks-custom-buttons btn-list\"><\/ul>\n<\/div><\/section>\n\n\n\n<section class=\"py-0 wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\"><div class=\"content-card content-card--right content-card__overlay--hidden wp-block-unilux-blocks-content-card\">\n    \n<h2 class=\"content-card__heading has-text-align-left wp-block-unilux-blocks-heading\"        id=\"research-objectives\"\n    >\nResearch objectives<\/h2>\n<div class=\"content-card__visual wp-block-unilux-blocks-content-card-visual-area\">\n    \n<section class=\"wp-block-unilux-blocks-image-video-wrapper\">\n    <figure class=\"wp-block-dev4-reusable-blocks-image  object-fit--cover\">\n    \n<img decoding=\"async\" class=\"wp-block-image unilux-custom-image-block\"\n                alt=\"Image2 TCP Tkatchenko\"\n            src=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Image2_TCP_TkatchenkoQ7mrWI.png\"\n                srcset=\"https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Image2_TCP_TkatchenkoQ7mrWI-300x169.png 300w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Image2_TCP_TkatchenkoQ7mrWI-768x432.png 768w, https:\/\/www.uni.lu\/wp-content\/uploads\/sites\/4\/2023\/09\/Image2_TCP_TkatchenkoQ7mrWI.png 952w\"\n                style=\"object-position: 0.00% 43.00%; font-family: &quot;object-fit: cover; object-position: 0.00% 43.00%;&quot;; aspect-ratio: 3\/2; object-fit: cover; width: 100%;\"\n        loading=\"lazy\"\n\/>    <\/figure><\/section>\n<div class=\"wp-block-unilux-blocks-wrapper content-card__overlay\">\n<a class=\"wp-block-unilux-blocks-button-highlight-rounded bottom-left\" \n    href=\"#\"\n    target=\"_self\"\n>\n    \n<span class=\"btn-highlight-rounded__name wp-block-unilux-blocks-plain-text\"><\/span>    <span class=\"icon-rounded\">\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--arrow-right icon--lg\"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\"><\/use><\/svg>    <\/span>\n<\/a><\/div>\n<\/div><div class=\"content-card__body  wp-block-unilux-blocks-content-card-free-area\">\n    \n<h3 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"overview\"\n    >\nOverview<\/h3>\n\n<div class=\"wp-block-columns is-layout-flex wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<ul class=\"ulux-list\">\n<li class=\"ulux-list-item\">Development of highly accurate and efficient methods for the inclusion of dispersion interactions in first-principles calculations of the properties of molecules and materials.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Development of machine learning force fields for the accurate and cost-efficient prediction of energies, forces, and structures of molecules and materials, enabling even the study of larger and more complex systems that cannot be assessed by conventional first-principles molecular dynamics methods.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Methodologies for the accurate and reliable crystal structure prediction of molecular crystal polymorphs.<\/li>\n<\/ul>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<ul class=\"ulux-list\">\n<li class=\"ulux-list-item\">Computer-aided molecular design with broad implications for drug discovery and materials science. <\/li>\n\n\n\n<li class=\"ulux-list-item\">Quantum field theory for (inter-\/intra-) molecular interactions.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Development of quantum methods for large systems and applications to study complex phenomena in physics, chemistry and biology.<\/li>\n\n\n\n<li class=\"ulux-list-item\">Application of quantum chemistry methods to cosmological problems.<\/li>\n<\/ul>\n<\/div>\n<\/div>\n<\/div><\/div><\/div><\/section>\n\n\n\n<section class=\"wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\">\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"research-projects\"\n    >\nResearch projects<\/h2>\n\n\n<ul class=\"flex flex-wrap mt-24 -mx-16  wp-block-unilux-blocks-free-content-card\">\n    <li class=\"w-full sm:w-1\/2 lg:w-1\/3 px-16  wp-block-unilux-blocks-free-content-card-item\">\n    <div class=\"ulux-card card-project-related bg-theme\">\n        <div class=\"ulux-card__container card__container\">\n                        <div class=\"ulux-card__body wp-block-unilux-blocks-free-content-card-item-body\">\n    \n<span class=\"ulux-card__related wp-block-unilux-blocks-plain-text\">FITMOL<\/span>\n<h3 class=\"ulux-card__title has-text-align-left wp-block-unilux-blocks-heading\"        id=\"fitmol-field-theory-approach-to-molecular-interactions\"\n    >\nFITMOL \u2013 Field-Theory Approach to Molecular Interactions<\/h3>\n<div class=\"ulux-card__link-wrapper card__link wp-block-unilux-blocks-simple-cta\">\n    <a\n        href=\"https:\/\/www.uni.lu\/fstm-en\/research-projects\/fitmol\/\"\n        class=\"link-text link-text--icon ulux-card__link link-text link-absolute\"\n        target=\"\"\n    >\n        <span class=\"link-text__body\">\n            <span class=\"link-text__name\">Learn more<\/span>\n        <\/span>\n        <svg aria-hidden=\"true\" focusable=\"false\" class=\"icon icon-outline icon--arrow-right \"><use xlink:href=\"https:\/\/www.uni.lu\/wp-content\/themes\/unilux-theme\/assets\/images\/icons\/icons-outline.svg#icon--arrow-right\"><\/use><\/svg>    <\/a>\n<\/div>\n<\/div>        <\/div>\n    <\/div>\n<\/li><\/ul>\n\n\n<ul class=\"wp-block-unilux-blocks-custom-buttons btn-list justify-center\"><li class=\"wp-block-unilux-blocks-custom-button\"    aria-disabled=\"false\"\n    >\n    <a\n        role=\"link\"\n        aria-disabled=\"false\"\n                    href=\"https:\/\/www.uni.lu\/research-en\/research-projects-overview\/?fq_research-projects-taxonomies-organisation%5B%5D=theoretical-chemical-physics%7CTheoretical+Chemical+Physics%7COrganisation\"\n                target=\"_self\"\n        class=\"btn btn--primary\"\n            >All projects<\/a>\n<\/li>\n<\/ul>\n<\/div><\/section>\n\n\n\n<section class=\"py-0 wp-block-unilux-blocks-free-section section\"><div class=\"container xl:max-w-screen-xl\">\n<h2 class=\"has-text-align-left wp-block-unilux-blocks-heading\"        id=\"collaborations\"\n    >\nCollaborations<\/h2>\n\n\n\n<ul class=\"ulux-list\">\n<li class=\"ulux-list-item\">Prof. Hans-Joachim Freund&nbsp; &nbsp;<strong>Fritz-Haber-Institut der MPG<\/strong>, Germany<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Stefan Tautz&nbsp; &nbsp;<strong>PGI-3, J\u00fclich Forschungszentrum<\/strong>, Germany<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Leo Gross&nbsp; &nbsp;<strong>IBM Z\u00fcrich<\/strong>, Switzerland<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Richard Berndt&nbsp;&nbsp;<strong>&nbsp;Universit\u00e4t Kiel<\/strong>, Germany<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Karsten Reuter&nbsp;&nbsp;<strong>Technische Universit\u00e4t M\u00fcnich<\/strong>, Germany<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Klaus-Robert M\u00fcller&nbsp; &nbsp;<strong>Technische Universit\u00e4t Berlin<\/strong>, Germany<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Karin Jacobs&nbsp;&nbsp;<strong>Universit\u00e4t des Saarlandes<\/strong>, Germany<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Leeor Kronik&nbsp; &nbsp;<strong>Weizmann Institute<\/strong>, Israel<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Dario Alfe&nbsp; &nbsp;<strong>8xav福利导航 College London<\/strong>, UK<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Angelos Michaelides&nbsp; &nbsp;<strong>8xav福利导航 College London<\/strong>, UK<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Fred Manby&nbsp; &nbsp;<strong>8xav福利导航 of Bristol<\/strong>, UK<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Kwang Soo Kim&nbsp; &nbsp;<strong>UNIST<\/strong>, Korea<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Anatole von Lilienfeld&nbsp; &nbsp;<strong>8xav福利导航 of Basel<\/strong>, Switzerland<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Noa Marom&nbsp; &nbsp;<strong>Carnegie Mellon 8xav福利导航<\/strong>, USA<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Roberto Car&nbsp; &nbsp;<strong>Princeton 8xav福利导航<\/strong>, USA<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Alan Aspuru-Guzik&nbsp;&nbsp;&nbsp;<strong>8xav福利导航 of Toronto<\/strong>, Canada<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Sameer Varma&nbsp; &nbsp;<strong>8xav福利导航 of Southern Florida<\/strong>, USA<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Ignacio Franco&nbsp;&nbsp;<strong>&nbsp;8xav福利导航 of Rochester<\/strong>, USA<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Robert A. DiStasio Jr.&nbsp;&nbsp;<strong>&nbsp;Cornell 8xav福利导航<\/strong>, USA<\/li>\n\n\n\n<li class=\"ulux-list-item\">Dr. Matteo Gori,&nbsp;<strong>Aix-Marseille 8xav福利导航<\/strong>, France<\/li>\n\n\n\n<li class=\"ulux-list-item\">Prof. Marco Pettini,&nbsp;<strong>Aix-Marseille 8xav福利导航<\/strong>, France<\/li>\n\n\n\n<li class=\"ulux-list-item\">Dr. Philip Kurian,&nbsp;<strong>Howard 8xav福利导航<\/strong>, USA<\/li>\n<\/ul>\n<\/div><\/section>\n<\/div>","protected":false},"excerpt":{"rendered":"","protected":false},"author":105,"featured_media":3758,"parent":3760,"menu_order":0,"template":"","meta":{"featured_image_focal_point":[],"show_featured_caption":false,"ulux_newsletter_groups":"","uluxPostTitle":"Theoretical Chemical Physics","uluxPrePostTitle":"Research Group","_trash_the_other_posts":false,"_price":"","_stock":"","_tribe_ticket_header":"","_tribe_default_ticket_provider":"","_tribe_ticket_capacity":"0","_ticket_start_date":"","_ticket_end_date":"","_tribe_ticket_show_description":"","_tribe_ticket_show_not_going":false,"_tribe_ticket_use_global_stock":"","_tribe_ticket_global_stock_level":"","_global_stock_mode":"","_global_stock_cap":"","_tribe_rsvp_for_event":"","_tribe_ticket_going_count":"","_tribe_ticket_not_going_count":"","_tribe_tickets_list":"[]","_tribe_ticket_has_attendee_info_fields":false},"field-of-interest":[],"organisation":[],"authorship":[105,103,200,201,426,427],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO Premium plugin v22.3 (Yoast SEO v22.3) - 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