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Year Number of Results
1919 2
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1925 1
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1935 1
1938 1
1945 4
1947 3
1948 8
1949 4
1950 6
1951 6
1952 3
1953 4
1954 9
1955 4
1956 7
1957 5
1958 6
1959 9
1960 7
1961 16
1962 21
1963 16
1964 18
1965 25
1966 33
1967 35
1968 26
1969 38
1970 42
1971 30
1972 49
1973 54
1974 73
1975 123
1976 117
1977 103
1978 98
1979 124
1980 114
1981 127
1982 99
1983 134
1984 151
1985 234
1986 256
1987 277
1988 285
1989 310
1990 349
1991 343
1992 353
1993 394
1994 449
1995 464
1996 579
1997 477
1998 579
1999 702
2000 1088
2001 1292
2002 1329
2003 1470
2004 2403
2005 3003
2006 3345
2007 3447
2008 3605
2009 3845
2010 4216
2011 4654
2012 5019
2013 5170
2014 5850
2015 6113
2016 5806
2017 6013
2018 6409
2019 7760
2020 9082
2021 9680
2022 9681
2023 9433
2024 9762
2025 2420

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129,712 results

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Page 1
Electronic excitations of biomolecules studied by quantum chemistry.
Helms V. Helms V. Curr Opin Struct Biol. 2002 Apr;12(2):169-75. doi: 10.1016/s0959-440x(02)00305-6. Curr Opin Struct Biol. 2002. PMID: 11959493 Review.
Significant methodological advances have been made over the past ten years in developing reliable quantum chemical methods for the treatment of electronically excited states. These methods can nowadays be used routinely by the experienced researcher to accurately co …
Significant methodological advances have been made over the past ten years in developing reliable quantum chemical methods for the treatment …
3-Methylation alters excited state decay in photoionised uracil.
Segarra-Martí J, Tran T, Bearpark MJ. Segarra-Martí J, et al. Phys Chem Chem Phys. 2022 Nov 18;24(44):27038-27046. doi: 10.1039/d2cp03460c. Phys Chem Chem Phys. 2022. PMID: 36321485
Upon populating the cation manifold, a crossing is predicted featuring different topography compared to other methylated uracil species in this study. We find an effective 3-state conical intersection accessible for 3mUra(+), which points towards an additional pathw …
Upon populating the cation manifold, a crossing is predicted featuring different topography compared to other methylated uracil species in t …
Photodissociation dynamics of N3.
Patra S, San Vicente Veliz JC, Koner D, Bieske EJ, Meuwly M. Patra S, et al. J Chem Phys. 2022 Mar 28;156(12):124307. doi: 10.1063/5.0085081. J Chem Phys. 2022. PMID: 35364866
For following the photodissociation dynamics in the excited states, rotational and vibrational distributions P(v') and P(j') for the N(2) product are determined from vertically excited ground state distributions. Due to the different shapes of the g …
For following the photodissociation dynamics in the excited states, rotational and vibrational distributions P(v') and P(j') f …
Conical-intersection dynamics and ground-state chemistry probed by extreme-ultraviolet time-resolved photoelectron spectroscopy.
von Conta A, Tehlar A, Schletter A, Arasaki Y, Takatsuka K, Wörner HJ. von Conta A, et al. Nat Commun. 2018 Aug 8;9(1):3162. doi: 10.1038/s41467-018-05292-4. Nat Commun. 2018. PMID: 30089780 Free PMC article.
Specifically, the technique reveals dynamics through a conical intersection, large-amplitude motion and photodissociation in the electronic ground state. ...Our interpretations are supported by ab initio wavepacket calculations on new global potenti …
Specifically, the technique reveals dynamics through a conical intersection, large-amplitude motion and photodissociation in t …
Two Algorithms for Excited-State Quantum Solvers: Theory and Application to EOM-UCCSD.
Kim Y, Krylov AI. Kim Y, et al. J Phys Chem A. 2023 Aug 10;127(31):6552-6566. doi: 10.1021/acs.jpca.3c02480. Epub 2023 Jul 28. J Phys Chem A. 2023. PMID: 37505075
While several developments have shown promising results for ground-state simulations, extending the algorithms to excited states remains challenging. ...Similar to the classical Davidson scheme, q-sc-EOM-UCC/Davidson algorithms are capable of targeting …
While several developments have shown promising results for ground-state simulations, extending the algorithms to excited …
Halogen-Bond Assisted Photoinduced Electron Transfer.
Dereka B, Fureraj I, Rosspeintner A, Vauthey E. Dereka B, et al. Molecules. 2019 Nov 29;24(23):4361. doi: 10.3390/molecules24234361. Molecules. 2019. PMID: 31795316 Free PMC article.
Phys. Chem. Lett. 2017, 8, 3927-3932). The ultrafast decay of this excited complex to the ground state was ascribed to an electron transfer quenching by the XB donors. ...A Smoluchowski-Collins-Kimball analysis of the excited-state population …
Phys. Chem. Lett. 2017, 8, 3927-3932). The ultrafast decay of this excited complex to the ground state was ascri …
Multi-state pair-density functional theory.
Bao JJ , Zhou C , Varga Z , Kanchanakungwankul S , Gagliardi L , Truhlar DG . Bao JJ , et al. Faraday Discuss. 2020 Dec 4;224(0):348-372. doi: 10.1039/d0fd00037j. Faraday Discuss. 2020. PMID: 32940325
Multi-configuration pair-density functional theory (MC-PDFT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because they include no interaction between electronic states, MC-PDFT calculations in which each …
Multi-configuration pair-density functional theory (MC-PDFT) has previously been applied successfully to carry out ground-state …
Excited-State Decay in the Photoisomerisation of Azobenzene: A New Balance between Mechanisms.
Casellas J, Bearpark MJ, Reguero M. Casellas J, et al. Chemphyschem. 2016 Oct 5;17(19):3068-3079. doi: 10.1002/cphc.201600502. Epub 2016 Aug 2. Chemphyschem. 2016. PMID: 27398810 Free article.
Our results show that it is necessary to account for the dynamic electron correlation in the location of the critical points (CASPT2 optimizations) to obtain a correct description of the topography of the potential energy surfaces of the low energy singlet excite …
Our results show that it is necessary to account for the dynamic electron correlation in the location of the critical points (CASPT2 optimiz …
Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.
Pepino AJ, Segarra-Martí J, Nenov A, Improta R, Garavelli M. Pepino AJ, et al. J Phys Chem Lett. 2017 Apr 20;8(8):1777-1783. doi: 10.1021/acs.jpclett.7b00316. Epub 2017 Apr 7. J Phys Chem Lett. 2017. PMID: 28346789 Free article.
A second bright (1)pi(2)pi* state, promoting excited-state population branching and leading toward a third CI with the ground state, is proposed to be involved in the slower ultrafast decay component observed in Thd/Cyd. ...A general unif …
A second bright (1)pi(2)pi* state, promoting excited-state population branching and leading toward a third CI with the grou …
InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics.
Wang Y, Seritan S, Lahana D, Ford JE, Valentini A, Hohenstein EG, Martínez TJ. Wang Y, et al. J Chem Theory Comput. 2022 Jun 14;18(6):3308-3317. doi: 10.1021/acs.jctc.2c00005. Epub 2022 Jun 1. J Chem Theory Comput. 2022. PMID: 35649124
InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum …
InteraChem is an ab initio interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and …
129,712 results
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