Quantum Chemistry
9,538 papers
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 3433-3444 of 9,538
The Potential Blind Spot of the τ-Dependent Exchange Density Functional Approximations.
Leonov AV, Epifanov EY, Gerasimov IS, Losev TV, Medvedev MG
The potential energy surface, thermochemistry, and cooperative hydrogen bonding in the water octamer.
Arango A, Zapata-Escobar AD, Gómez S, Murillo-López J, Restrepo A
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu, Huanchen Zhai, Xing Zhang, Abdelrahman M. Ahmed, Juan José Aucar, Oliver J. Backhouse, Samragni Banerjee, Peng Bao, Nikolay A. Bogdanov, Kyle Bystrom, Frédéric Chapoton, Ning-Yuan Chen, Ivan Yu. Chernyshov, Helen S. Clifford, Sander Cohen-Janes, Zhi-Hao Cui, Nike Dattani, Linus Bjarne Dittmer, Sebastian Ehlert, Janus Juul Eriksen, Francesco A. Evangelista, Simon A. Ewing, Ardavan Farahvash, Kevin Focke, Yang Gao, Kevin E. Gasperich, Nathan Gillispie, Jonas Greiner, Matthew R. Hennefarth, Jan Hermann, Christopher Hillenbrand, Joonatan Huhtasalo, Basil Ibrahim, Bhavnesh Jangid, Alireza Nejati Javaremi, Andrew J. Jenkins, Yu Jin, Daniel S. King, Derk Pieter Kooi, Henrik R. Larsson, Bryan Tak Gwong Lau, Seunghoon Lee, Susi Lehtola, Chenghan Li, Hao Li, Jiachen Li, Rui Li, Shuhang Li, Aleksandr O. Lykhin, Nastasia Mauger, Pablo del Mazo-Sevillano, Jonathan Moussa, Kousuke Nakano, Verena A. Neufeld, Linqing Peng, Hung Q. Pham, Peter Pinski, Pavel Pokhilko, Zhichen Pu, Yubing Qian, Stephen Jon Quiton, Wanja T. Schulze, Thais R. Scott, Aniruddha Seal, James E. T. Smith, Kori E. Smyser, Terrence Stahl, Chong Sun, Kevin J. Sung, Egor Trushin, Shiv Upadhyay, Ethan A. Vo, Thijs Vogels, Shirong Wang, Tai Wang, Xiao Wang, Xubo Wang, Yuanheng Wang, Mark Williamson, Junjie Yang, Hong-Zhou Ye, Chia-Nan Yeh, Haiyang Yu, Jincheng Yu, Victor Wen-zhe Yu, Chaoqun Zhang, Dayou Zhang, Zijun Zhao, Zehao Zhou, Andrew J. Zhu, Tianyu Zhu, Timothy C. Berkelbach, Laura Gagliardi, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan
The quantum superluminality in the tunnel-ionization process of H-like atoms
Ossama Kullie, Igor A. Ivanov
The Quantum-Volume and Bragg-Williams Equations of State.
Åstrand PO
The Redesign of the Molecular Scaffold of Viral Ion Channel Blockers.
Zsidó BZ, Mernyák E, Kopasz Z, Földes F, Leiner K, Madai M, Zana B, Kuczmog A, Hetényi C
The role of AuNP size in quantum dots-based fluorescence quenching immunochromatographic assay for NOR detection in milk.
Hu G, Zhao M, Yu Q, He W, Yu P, Gao S, Hao J, Sheng W
The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides.
Gavin SC, Kar M, Wen J, Dasgupta A, Pei J, Liu Y, Zhang B, Zeman CJ 4th, Heremans FJ, Marks TJ, Hersam MC, Schatz GC, Stern NP
The role of exciplex charge-transfer character and reorganization energy in steering oxygen-quenching pathways of chromium(III) excited states.
Amer ASI, Alazaly A, El-Jemni MA, Hassan HH, Abdel-Samad HS, Abdel-Shafi AA
The Role of Non-covalent Interactions in the Molecular Recognition and Attachment of the Chikungunya Virus to the MXRA8 Receptor.
Gallego V, Gómez SA, Gómez S, Galindo JF, Cappelli C, Restrepo A, Rojas-Valencia N
The scientific legacy of Martin Karplus from the perspective of his collaborators.
Andricioaei I, Best RB, Birge RR, Boresch S, Brunger A, Brooks BR, Buck M, Brüschweiler R, Caflisch A, Case DA, Cui Q, Dejaegere A, Dinner AR, Elber R, Evanseck JD, Gao J, Guo H, Hubbard RE, Kuriyan J, Joseph-McCarthy D, Levy RM, Nilsson L, Mattos C, MacKerell AD Jr, McCammon JA, Michnick SW, Mulholland A, Meuwly M, Pastor RW, Reuter N, Roux B, Sali A, Schlick T, Smith JC, Stote RH, Straub JE, Taly A, van der Vaart A, Wan S, Weiss MA, Yang W, York DM, Zhou Y
The Sense of Smell (SoS) Atlas: Its Creation and First Application to Investigate COVID-19 Related Anosmia With a Comprehensive Quantitative MRI Protocol.
Gaviraghi M, Lupi E, Grosso E, Fusari A, Baiguera M, Monteverdi A, Battiston M, Grussu F, Kanber B, Prados Carrasco F, Samson RS, Makaronidis J, Yiannakas MC, Zandi MS, Batterham RL, D'Angelo E, Palesi F, Gandini Wheeler-Kingshott CAM