Zobrazeno 1 - 10
of 802
pro vyhledávání: '"Friesner, Richard"'
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
Autor:
Wei, Yujing, Debnath, Sibali, Weber, John L., Mahajan, Ankit, Reichman, David R., Friesner, Richard A.
Publikováno v:
J. Phys. Chem. A 2024, 128, 5796-5807
This study evaluates the precision of widely recognized quantum chemical methodologies, CCSD(T), DLPNO-CCSD(T) and localized ph-AFQMC, for determining the thermochemistry of main group elements. DLPNO-CCSD(T) and localized ph-AFQMC, which offer great
Externí odkaz:
http://arxiv.org/abs/2405.01400
We formulate and characterize a new constraint for Auxiliary Field Quantum Monte Carlo (AFQMC) applicable for general fermionic systems, which allows for the accumulation of phase in the random walk but disallows walkers with a magnitude of phase gre
Externí odkaz:
http://arxiv.org/abs/2306.09207
Autor:
Cao, Yixiang, Balduf, Ty, Beachy, Michael D., Bennett, M. Chandler, Bochevarov, Art D., Chien, Alan, Dub, Pavel A., Dyall, Kenneth G., Furness, James W., Halls, Mathew D., Hughes, Thomas F., Jacobson, Leif D., Kwak, H. Shaun, Levine, Daniel S., Mainz, Daniel T., Moore III, Kevin B., Svensson, Mats, Videla, Pablo E., Watson, Mark A., Friesner, Richard A.
Publikováno v:
Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-37, 37p
Autor:
Weber, John L., Vuong, Hung, Devlaminck, Pierre A., Shee, James, Lee, Joonho, Reichman, David R., Friesner, Richard A.
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling with system
Externí odkaz:
http://arxiv.org/abs/2202.00832
Autor:
Sampson, Jared M., Cannon, Daniel A., Duan, Jianxin, Epstein, Jordan C.K., Sergeeva, Alina P., Katsamba, Phinikoula S., Mannepalli, Seetha M., Bahna, Fabiana A., Adihou, Hélène, Guéret, Stéphanie M., Gopalakrishnan, Ranganath, Geschwindner, Stefan, Rees, D. Gareth, Sigurdardottir, Anna, Wilkinson, Trevor, Dodd, Roger B., De Maria, Leonardo, Mobarec, Juan Carlos, Shapiro, Lawrence, Honig, Barry, Buchanan, Andrew, Friesner, Richard A., Wang, Lingle
Publikováno v:
In Journal of Molecular Biology 15 August 2024 436(16)
Publikováno v:
Journal of Chemical Physics; 2/28/2024, Vol. 160 Issue 8, p1-18, 18p
Autor:
Rudshteyn, Benjamin, Coskun, Dilek, Weber, John L., Arthur, Evan J., Zhang, Shiwei, Reichman, David R., Friesner, Richard A., Shee, James
Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large degree of dynamic electron correlation, and, in some cases, strong sta
Externí odkaz:
http://arxiv.org/abs/2001.07261
The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from triplet fusion in optical upconversion to the design of organic light-emitting devices. Th
Externí odkaz:
http://arxiv.org/abs/1905.13316
Autor:
Shee, James, Rudshteyn, Benjamin, Arthur, Evan J., Zhang, Shiwei, Reichman, David R., Friesner, Richard A.
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N, O, F, Cl,
Externí odkaz:
http://arxiv.org/abs/1901.09464
Autor:
Feng, Shulu, Friesner, Richard A.
Prediction of metabolism in cytochrome P450s remains to be a crucial yet challenging topic in discovering and designing drugs, agrochemicals and nutritional supplements. The problem is challenging because the rate of P450 metabolism depends upon both
Externí odkaz:
http://arxiv.org/abs/1811.09366