Vyzkoušejte nový nástroj s podporou AI
Summon Research Assistant
BETA
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification
Brandt, Felix, Jacob, Christoph R
Published in Journal of chemical theory and computation (12.04.2022)
Published in Journal of chemical theory and computation (12.04.2022)
Get full text
Journal Article
Investigation of electronic structure and proton transfer in ground state acetylacetone
Broadbent, Stacy A., Burns, Lori A., Chatterjee, Chandrima, Vaccaro, Patrick H.
Published in Chemical physics letters (26.01.2007)
Published in Chemical physics letters (26.01.2007)
Get full text
Journal Article
Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin
Abdali, S., Niehaus, T. A., Jalkanen, K. J., Cao, X., Nafie, L. A., Frauenheim, Th, Suhai, S., Bohr, H.
Published in Physical chemistry chemical physics : PCCP (27.02.2003)
Published in Physical chemistry chemical physics : PCCP (27.02.2003)
Get full text
Journal Article
Energy dissipation in a frictional incomplete contact with varying normal load
Davies, M., Barber, J.R., Hills, D.A.
Published in International journal of mechanical sciences (01.02.2012)
Published in International journal of mechanical sciences (01.02.2012)
Get full text
Journal Article
Perspective: new insights from loss function landscapes of neural networks
Chitturi, Sathya R, Verpoort, Philipp C, Lee, Alpha A, Wales, David J
Published in Machine learning: science and technology (01.06.2020)
Published in Machine learning: science and technology (01.06.2020)
Get full text
Journal Article
QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
Alavi, Fatemeh Sadat, Zahedi, Mansour, Safari, Nasser, Ryde, Ulf
Published in Theoretical chemistry accounts (01.05.2019)
Published in Theoretical chemistry accounts (01.05.2019)
Get full text
Journal Article
Dissociative Recombination of H3O
Ketvirtis, Anthony E, Simons, Jack
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.08.1999)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.08.1999)
Get full text
Journal Article
Exciton-Like and Charge-Transfer States in Cyanine−Oxonol Ion Pairs. An Experimental and Theoretical Study
Baraldi, I, Momicchioli, F, Ponterini, G, Tatikolov, A. S, Vanossi, D
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.05.2001)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.05.2001)
Get full text
Journal Article
Structures of protonated methanol clusters and temperature effects
Fifen, Jean Jules, Nsangou, Mama, Dhaouadi, Zoubeida, Motapon, Ousmanou, Jaidane, Nejm-Eddine
Published in The Journal of chemical physics (14.05.2013)
Published in The Journal of chemical physics (14.05.2013)
Get full text
Journal Article
Structural study and conformational analysis of t-butyl ethyl ether by gas electron diffraction, ab initio calculations and vibrational spectroscopy
Egawa, Toru, Moriyama, Hitoshi, Takeuchi, Hiroshi, Konaka, Shigehiro, Siam, Khamis, Schäfer, Lothar
Published in Journal of molecular structure (04.10.1993)
Published in Journal of molecular structure (04.10.1993)
Get full text
Journal Article