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

A detailed comparison of ΔSCF methods with the constraint-based orbital-optimized excited state method

对ΔSCF方法与基于约束的轨道优化激发态方法进行详细比较

Lemke, Yannick; Kussmann, Jörg; Ochsenfeld, Christian

Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations

通过从头算原子模拟的超图挖掘实现反应事件的自动发现

Stan-Bernhardt, Alexandra; Pellizzoni, Paolo; Borgwardt, Karsten; Ochsenfeld, Christian

Formulation of an Efficient O(M(4))-Scaling Explicitly Correlated MP2-F12 Correction by Combining Numerical Quadrature with Density Fitting and CABS-RI

结合数值积分、密度拟合和CABS-RI,构建高效的O(M(4))标度显式相关MP2-F12校正方法

Urban, Lars; Laqua, Henryk; Thompson, Travis H; Ochsenfeld, Christian

Enantioselective Photochemical Generation of a Short-Lived, Twisted Cycloheptenone Isomer: Catalytic Formation, Detection, and Consecutive Chemistry

对映选择性光化学生成短寿命扭曲环庚烯酮异构体:催化生成、检测和连续化学

Stierle, Max; Jaschke, Constantin; Grenda, Daniel J; Peschel, Martin T; Pickl, Thomas; Gessner, Niklas; Nuernberger, Patrick; Fingerhut, Benjamin P; Ochsenfeld, Christian; de Vivie-Riedle, Regina; Bach, Thorsten

Mixed-Length Multivariate Covalent Organic Framework for Combined Near-Infrared Photodynamic Therapy and Drug Delivery

用于近红外光动力疗法和药物递送的混合长度多元共价有机框架

Rodríguez-Camargo, Andrés; Yildiz, Erdost; Juela, Diego; Fischer, Felix Richard; Graf, Daniel; Rath, Bibhuti Bhusan; Ochsenfeld, Christian; Bauer, Matthias; Sitti, Metin; Yao, Liang; Lotsch, Bettina V

Efficient Low-Scaling Calculation of THC-SOS-LR-CC2 and THC-SOS-ADC(2) Excitation Energies Through Density-Based Integral-Direct Tensor Hypercontraction

通过基于密度的积分直接张量超收缩高效计算 THC-SOS-LR-CC2 和 THC-SOS-ADC(2) 激发能

Sacchetta, Filippo; Bangerter, Felix H; Laqua, Henryk; Ochsenfeld, Christian

Combining Fast Exploration with Accurate Reweighting in the OPES-eABF Hybrid Sampling Method

OPES-eABF混合采样方法中快速探索与精确重加权的结合

Hulm, Andreas; Schiller, Robert P; Ochsenfeld, Christian

Molecular Mechanism of ATP Hydrolysis Catalyzed by p97: A QM/MM Study

p97催化ATP水解的分子机制:QM/MM研究

Szántó, Judit Katalin; Hulm, Andreas; Ochsenfeld, Christian

Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical Photochemistry

基于约束的轨道优化激发态的非正交组态相互作用:一种用于理论光化学的通用方法

Lemke, Yannick; Kussmann, Jörg; Ochsenfeld, Christian

The reliability of replications: a study in computational reproductions

重复实验的可靠性:一项关于计算重复实验的研究

Breznau, Nate; Rinke, Eike Mark; Wuttke, Alexander; Adem, Muna; Adriaans, Jule; Akdeniz, Esra; Alvarez-Benjumea, Amalia; Andersen, Henrik K; Auer, Daniel; Azevedo, Flavio; Bahnsen, Oke; Bai, Ling; Balzer, Dave; Bauer, Paul C; Bauer, Gerrit; Baumann, Markus; Baute, Sharon; Benoit, Verena; Bernauer, Julian; Berning, Carl; Berthold, Anna; Bethke, Felix S; Biegert, Thomas; Blinzler, Katharina; Blumenberg, Johannes N; Bobzien, Licia; Bohman, Andrea; Bol, Thijs; Bostic, Amie; Brzozowska, Zuzanna; Burgdorf, Katharina; Burger, Kaspar; Busch, Kathrin; Castillo, Juan-Carlos; Chan, Nathan; Christmann, Pablo; Connelly, Roxanne; Czymara, Christian S; Damian, Elena; de Rooij, Eline A; Ecker, Alejandro; Edelmann, Achim; Eder, Christina; Eger, Maureen A; Ellerbrock, Simon; Forke, Anna; Forster, Andrea; Freire, Danilo; Gaasendam, Chris; Gavras, Konstantin; Gayle, Vernon; Gessler, Theresa; Gnambs, Timo; Godefroidt, Amélie; Grömping, Max; Groß, Martin; Gruber, Stefan; Gummer, Tobias; Hadjar, Andreas; Halbherr, Verena; Heisig, Jan Paul; Hellmeier, Sebastian; Heyne, Stefanie; Hirsch, Magdalena; Hjerm, Mikael; Hochman, Oshrat; Höffler, Jan H; Hövermann, Andreas; Hunger, Sophia; Hunkler, Christian; Huth-Stöckle, Nora; Ignácz, Zsófia S; Israel, Sabine; Jacobs, Laura; Jacobsen, Jannes; Jaeger, Bastian; Jungkunz, Sebastian; Jungmann, Nils; Kanjana, Jennifer; Kauff, Mathias; Khan, Salman; Khatua, Sayak; Kleinert, Manuel; Klinger, Julia; Kolb, Jan-Philipp; Kołczyńska, Marta; Kuk, John; Kunißen, Katharina; Kurti Sinatra, Dafina; Langenkamp, Alexander; Lee, Robin C; Lersch, Philipp M; Liu, David; Löbel, Lea-Maria; Lutscher, Philipp; Mader, Matthias; Madia, Joan E; Malancu, Natalia; Maldonado, Luis; Marahrens, Helge; Martin, Nicole; Martinez, Paul; Mayerl, Jochen; Mayorga, Oscar J; McDonnell, Robert; McManus, Patricia; McWagner, Kyle; Meeusen, Cecil; Meierrieks, Daniel; Mellon, Jonathan; Merhout, Friedolin; Merk, Samuel; Meyer, Daniel; Micheli, Leticia; Mijs, Jonathan; Moya, Cristóbal; Neunhoeffer, Marcel; Nüst, Daniel; Nygård, Olav; Ochsenfeld, Fabian; Otte, Gunnar; Pechenkina, Anna; Pickup, Mark; Prosser, Christopher; Raes, Louis; Ralston, Kevin; Ramos, Miguel; Reichert, Frank; Roets, Arne; Rogers, Jonathan; Ropers, Guido; Samuel, Robin; Sand, Gregor; Sanhueza Petrarca, Constanza; Schachter, Ariela; Schaeffer, Merlin; Schieferdecker, David; Schlueter, Elmar; Schmidt, Katja; Schmidt, Regine; Schmidt-Catran, Alexander; Schmiedeberg, Claudia; Schneider, Jürgen; Schoonvelde, Martijn; Schulte-Cloos, Julia; Schumann, Sandy; Schunck, Reinhard; Seuring, Julian; Silber, Henning; Sleegers, Willem; Sonntag, Nico; Staudt, Alexander; Steiber, Nadia; Steiner, Nils D; Sternberg, Sebastian; Stiers, Dieter; Stojmenovska, Dragana; Storz, Nora; Striessnig, Erich; Stroppe, Anne-Kathrin; Suchow, Jordan W; Teltemann, Janna; Tibajev, Andrey; Tung, Brian; Vagni, Giacomo; Van Assche, Jasper; van der Linden, Meta; van der Noll, Jolanda; Van Hootegem, Arno; Vogtenhuber, Stefan; Voicu, Bogdan; Wagemans, Fieke; Wehl, Nadja; Werner, Hannah; Wiernik, Brenton M; Winter, Fabian; Wolf, Christof; Wu, Cary; Yamada, Yuki; Zakula, Björn; Zhang, Nan; Ziller, Conrad; Zins, Stefan; Żółtak, Tomasz; Nguyen, Hung H V