日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response

量子线性响应的约化密度矩阵和累积量近似

von Buchwald, Theo Juncker; Kjellgren, Erik Rosendahl; Kongsted, Jacob; Sauer, Stephan P A; Coriani, Sonia; Ziems, Karl Michael

Electronic dynamics created at conical intersections and its dephasing in aqueous solution

锥形交叉点处产生的电子动力学及其在水溶液中的退相干

Chang, Yi-Ping; Balciunas, Tadas; Yin, Zhong; Sapunar, Marin; Tenorio, Bruno N C; Paul, Alexander C; Tsuru, Shota; Koch, Henrik; Wolf, Jean-Pierre; Coriani, Sonia; Wörner, Hans Jakob

Shake-Down Spectroscopy as State- and Site-Specific Probe of Ultrafast Chemical Dynamics

振荡光谱法作为超快化学动力学的状态和位点特异性探针

Thompson, Henry J; Bonanomi, Matteo; Pedersen, Jacob; Plekan, Oksana; Pal, Nitish; Grazioli, Cesare; Prince, Kevin C; Tenorio, Bruno N C; Devetta, Michele; Faccialà, Davide; Vozzi, Caterina; Piseri, Paolo; Danailov, Miltcho B; Demidovich, Alexander; Brynes, Alexander D; Simoncig, Alberto; Zangrando, Marco; Coreno, Marcello; Feifel, Raimund; Squibb, Richard J; Holland, David M P; Allum, Felix; Rolles, Daniel; Decleva, Piero; Schuurman, Michael S; Forbes, Ruaridh; Coriani, Sonia; Callegari, Carlo; Minns, Russell S; Di Fraia, Michele

Unraveling the Relaxation Dynamics of Uracil: Insights from Time-Resolved X-ray Photoelectron Spectroscopy

揭示尿嘧啶的弛豫动力学:来自时间分辨X射线光电子能谱的启示

Faccialà, Davide; Bonanomi, Matteo; Tenorio, Bruno Nunes Cabral; Avaldi, Lorenzo; Bolognesi, Paola; Callegari, Carlo; Coreno, Marcello; Coriani, Sonia; Decleva, Piero; Devetta, Michele; Došlić, Nađa; De Fanis, Alberto; Di Fraia, Michele; Lever, Fabiano; Mazza, Tommaso; Meyer, Michael; Mullins, Terry; Ovcharenko, Yevheniy; Pal, Nitish; Piancastelli, Maria Novella; Richter, Robert; Rivas, Daniel E; Sapunar, Marin; Senfftleben, Björn; Usenko, Sergey; Vozzi, Caterina; Gühr, Markus; Prince, Kevin C; Plekan, Oksana

Time-Dependent Particle-Breaking Hartree-Fock Model for Electronically Open Molecules

适用于电子开放分子的时变粒子破缺哈特里-福克模型

Pedersen, Jacob; Sannes, Bendik Støa; Paul Née Matveeva, Regina; Coriani, Sonia; Høyvik, Ida-Marie

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

利用多能级耦合簇理论中的三重激发理解液态水中的X射线吸收

Folkestad, Sarai Dery; Paul, Alexander C; Paul Née Matveeva, Regina; Coriani, Sonia; Odelius, Michael; Iannuzzi, Marcella; Koch, Henrik

Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium

量子力学与可极化嵌入方案:氨水和铵的X射线吸收光谱研究

Folkestad, Sarai Dery; Paul, Alexander C; Paul Née Matveeva, Regina; Reinholdt, Peter; Coriani, Sonia; Odelius, Michael; Koch, Henrik

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

OpenMolcas网站:一种社区驱动的计算化学发展方法

Li Manni, Giovanni; Fdez Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J; Battaglia, Stefano; Birnoschi, Letitia; Blanco-González, Alejandro; Bokarev, Sergey I; Broer, Ria; Cacciari, Roberto; Calio, Paul B; Carlson, Rebecca K; Carvalho Couto, Rafael; Cerdán, Luis; Chibotaru, Liviu F; Chilton, Nicholas F; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuéllar-Zuquin, Juliana; Daoud, Razan E; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickaël G; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S; Feng, Rulin; Ferré, Nicolas; Filatov Gulak, Michael; Gagliardi, Laura; Garavelli, Marco; González, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R; Hermes, Matthew R; Hoyer, Chad E; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S; Khamesian, Marjan; King, Daniel S; Kochetov, Vladislav; Krośnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; López Ríos, Pablo; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C D; Montorsi, Francesco; Mörchen, Maximilian; Nenov, Artur; Nguyen, Vu Ha Anh; Nishimoto, Yoshio; Oakley, Meagan S; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Phung, Quan Manh; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuán, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sánchez-Mansilla, Aitor; Sand, Andrew M; Schapiro, Igor; Scott, Thais R; Segarra-Martí, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K; Straatsma, Tjerk P; Sørensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voß, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J Patrick; Lindh, Roland

TURBOMOLE: Today and Tomorrow

涡轮鼹鼠:今天和明天

Franzke, Yannick J; Holzer, Christof; Andersen, Josefine H; Begušić, Tomislav; Bruder, Florian; Coriani, Sonia; Della Sala, Fabio; Fabiano, Eduardo; Fedotov, Daniil A; Fürst, Susanne; Gillhuber, Sebastian; Grotjahn, Robin; Kaupp, Martin; Kehry, Max; Krstić, Marjan; Mack, Fabian; Majumdar, Sourav; Nguyen, Brian D; Parker, Shane M; Pauly, Fabian; Pausch, Ansgar; Perlt, Eva; Phun, Gabriel S; Rajabi, Ahmadreza; Rappoport, Dmitrij; Samal, Bibek; Schrader, Tim; Sharma, Manas; Tapavicza, Enrico; Treß, Robert S; Voora, Vamsee; Wodyński, Artur; Yu, Jason M; Zerulla, Benedikt; Furche, Filipp; Hättig, Christof; Sierka, Marek; Tew, David P; Weigend, Florian

Origin-Independent Dynamic Polarizability Density from Coupled Cluster Response Theory

基于耦合簇响应理论的与原点无关的动态极化率密度

Summa, F F; Andersen, J H; Lazzeretti, P; Sauer, S P A; Monaco, G; Coriani, S; Zanasi, R